1Key Laboratory of Geriatric Nutrition and Health of Ministry of Education, Beijing Engineering and Technology Research Center of Food Additives, Beijing Technology and Business University, Beijing, China;
2Key Laboratory of Agro-Products Primary Processing, Academy of Agricultural Planning and Engineering, MARA, Beijing, China;
3Department of Biology, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, 11671, Saudi Arabia;
4Department of Food and Nutrition Sciences, College of Agricultural and Food Sciences, King Faisal University, Al Ahsa 31982, Saudi Arabia
5Department of Biology, College of Science, University of Hail, Hail, Saudi Arabia
6Department of biology, Al-Jumum University College, Umm Al-Qura university, P.O Box7388, Makkah 21955, Sudia Arabia;
7Agriculture Genetic Engineering Research Institute (AGERI), Agriculture Research Centre, Giza, Egypt
†These authors contributed equally to this work.
Lactic acid bacteria (LAB) play a significant role in milk fermentation; however, the impact of different LAB fermentation types on the metabolic characteristics of fermented milk remains poorly understood. In this study, homofermentative Lactoplantibacillus plantarum K25 and heterofermentative Limosilactobacillus fermentum 13-1 were utilized in yogurt fermentation to produce fermented milk samples D-Lp and D-Lf, respectively, which were compared to the control yogurt sample (D) in terms of flavor and functional properties. Analysis revealed that strain K25 enhanced the production of milky aroma compounds such as 2,3-butanedione (8.82±1.13 ng/g) and hexanoic acid (28.94±1.39 ng/g), while strain 13-1 led to a decrease in 2,3-butanedione (0 ng/g) and acetoin (0 ng/g) levels along with an increase in the content of both acetic acid (23.58±1.99 ng/g) and ethanol (9.92±0.93 ng/g). Both strains demonstrated potential in reducing the bitterness of fermented milk by decreasing the levels of bitter amino acids and dipeptides in samples. Untargeted metabolomics analysis indicated that strain 13-1 induced more significant metabolic changes in fermented milk compared to strain K25. Both strains influenced various amino acid metabolisms, with strain K25 promoting lysine degradation and strain 13-1 enhancing tyrosine metabolism. Furthermore, an increase in different types of bioactive compounds was observed in different fermented milk samples. This study enhances our understanding of LAB strain metabolism in fermented milk.
Key words: fermented milk, flavor, functional characteristics, Lactoplantibacillus plantarum K25, Limosilactobacillus fermentum 13-1, metabolomics analysis
*Corresponding Authors: Zhennai Yang and Tariq Aziz, Key Laboratory of Geriatric Nutrition and Health of Ministry of Education, Beijing Engineering and Technology Research Center of Food Additives, Beijing Technology and Business University, Beijing 100048, China. Emails: [email protected]; [email protected]
Academic Editor: Prof. Valentina Alessandria, Università di Torino, Italy
Received: 5 September 2024; Accepted: 20 November 2024; Published: 1 January 2025
© 2025 Codon Publications
This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0). License (http://creativecommons.org/licenses/by-nc-sa/4.0/)
Yogurt is a widely consumed dairy product globally; it is favored by consumers for its healthy nutritional value and smooth texture as well as characteristic flavors (Gu et al., 2020; Innocente et al., 2016; Tang et al., 2024). In recent years, the addition of probiotics or other functional lactic acid bacteria (LAB) to yogurt fermentation, along with the standard Lactobacillus delbrueckii subsp. bulgaricus and Streptococcus thermophilus (Nemati et al., 2023), has become a popular practice to enhance the yogurt’s flavor, texture, appearance, and probiotic properties (Aziz et al., 2024a; Aziz et al., 2024b). Commonly added LAB strains include homofermentative Lactobacillus acidophilus, Lacticaseibacillus casei, Lactoplantibacillus plantarum, etc., and heterofermentative Bifidobacterium animalis, Bifidobacterium longum, etc. (Adugna and Andualem, 2023). LAB strains are responsible for producing various metabolites, such as volatile compounds, peptides, and organic acids, during milk fermentation. These metabolites have diverse effects on the technological, nutritional, and sensory properties of the product ( Zhou et al., 2024a; Zhou et al., 2024b; Naveed et al., 2024; Naveed et al., 2023; .Isık et al., 2023; Aziz et al., 2021, Aziz et al., 2020).
Different types of LAB strains, such as homofermentative and heterofermentative, possess different carbohydrate metabolism and fermentation products, exhibiting different effects on the flavor and functional properties of yogurt (Gänzle, 2015). Homofermentative LAB metabolizes hexoses, typically glucose, primarily via the Embden–Meyerhof–Parnas (EMP) pathway, resulting in lactic acid as the sole product. On the other hand, heterofermentative LAB utilizes the phosphoketolase (PK) pathway to metabolize both hexoses and pentoses, resulting in a variety of metabolites (Zotta et al., 2018). Some homofermentative LAB strains are also capable of heterofermentation, and are referred to as facultative heterofermentative strains. Bifidobacterium undergoes a unique form of heterofermentation, producing lactic acid and acetic acid as end products. It was reported that homofermentative L. plantarum can improve the quality of silage (Wang et al., 2020b; Xu et al., 2019), while some heterofermentative LAB, such as Leuconostoc citreum GR1, performed well in kimchi fermentation (Moon et al., 2018). However, in the production of fermented milk, the traditional starters remain the obligately homofermentative Lactobacillus delbrueckii and Streptococcus thermophilus. The impact on flavor of fermented milk when supplementing these starters with specific facultatively heterofermentative and obligately heterofermentative strains for auxiliary fermentation is difficult to ascertain. This complexity arises because the intermediary metabolites generated through different fermentation pathways serve as precursors for crucial flavor compounds. For example, precursor of the highly significant 2,3-butanedione in yogurt originates from pyruvate within the EMP pathway. In recent years, assumptive attempts have been made to introduce a variety of strains with distinct fermentation types into yogurt fermentation research. The addition of homofermentative Lactobacillus casei and Lactobacillus acidophilus significantly impacted the levels of acetaldehyde and ketones in yogurt, respectively (Tian et al., 2017). The addition of heterofermentative Lactobacillus fermentum HY01 in yak milk increased its acetic acid content (Zhang et al., 2022), and heterofermentative Bifidobacterium CCFM5871 provided a rich taste and aroma to yogurt (Tian et al., 2022), although the obligate heterofermentative Lactobacillus brevis was not suitable for independent yogurt fermentation (Rönkä et al., 2003). However, the limited research data available are insufficient to elucidate the general patterns of the influence of fermentation types on yogurt flavor. Further studies are required to delve deeper into the mechanisms underlying the synthesis and metabolism of flavor compounds.
Metabolomics is a convenient tool used for high-throughput screening and analyzing metabolites in complex substrates by investigating dynamic changes in their contents and biological phenotypes (Han et al., 2024a). Metabolomics-based approaches are extensively used in scientific research on different fermented foods, such as red wine (Wang et al., 2023a), coffee (Chan et al., 2021), fermented pickle (Tomita et al., 2018), and sausages (Zhao et al., 2022b). Zhao et al. (2023) conducted a metabolomics study on the important differential metabolites in fermented milk with Lactobacillus plantarum NMGL2 during the storage period. Xia et al. (2023) revealed important metabolic pathways associated with the flavor of fermented milk produced by Lactococcus lactis subsp. lactis by a metabolomics approach. However, limited information is available on the metabolomics studies of functional metabolites and mechanism of the health promotion of probiotic fermentation in yogurt (Zha et al., 2021).
In order to better understand the effects of different fermentation types of strains on the flavor and metabolic pathway of fermented milk, a homofermentative Lp. plantarum K25 and a heterofermentative L. fermentum 13-1 were employed for co-fermentation with a commercial yogurt starter culture in our study. The effects of two bacterial strains on the changes in volatile flavor compounds in fermented milk were investigated using gas chromatography–mass spectrometry (GC-MS) technique. Metabolomics analysis was performed using ultra-performance liquid chromatography coupled with time-of-flight mass spectrometry (UPLC-Q-TOF-MS) to describe differences in metabolite profiles and relevant metabolic pathways by multivariate statistical methods. This study aimed to offer theoretical guidance for the potential application of different types of LAB strains in milk fermentation.
Bovine milk (protein 3.0%, fat 3.4%, w/v) was obtained from Beijing Sanyuan Food Co. Ltd (Beijing, China). Yogurt starter YO-MIX 300 LYO containing L. delbrueckii subsp. bulgaricus and S. thermophilus was purchased from Danisco (Denmark). LAB strains Lp. plantarum K25 and L. fermentum 13-1 were previously isolated from Kefir grains collected from Tibet and preserved in our laboratory (Aziz et al., 2022; Jiang et al., 2021). 2-Methyl-3-heptanone and normal alkanes (C10–C25) were acquired from Sigma-Aldrich® (Germany). Helium gas with a purity of 99.99% was supplied by Air Products and Chemicals Inc. (USA). HPLC-grade methanol, acetonitrile, isopropanol, and formic acid were sourced from Merck (Germany). L-2-chlorophenylalanine was purchased from Shanghai Macklin Biochemical Technology Co. Ltd (China).
The milk was heated at 65°C for 30 min, followed by cooling to about 40°C and inoculation with the respective microbial strains. The inoculated milk samples were then placed in an incubator (Shanghai Yiheng, China) and incubated at 42°C till pH 4.5 was attained. After fermentation, the fermented milk samples were cooled and stored at 4°C for further analysis. Three experimental groups of samples were utilized in the experiment: control samples (D) inoculated only with yogurt starter (107 CFU/mL), group D-Lp samples inoculated with yogurt starter (107 CFU/mL) and Lp. plantarum K25 (107 CFU/mL), and group D-Lf samples inoculated with yogurt starter (107 CFU/mL) and L. fermentum 13-1 (107 CFU/mL). The experiment was performed in triplicate.
Dairy fermentation monitor (AMS Alliance, France) was used to monitor changes in pH values during fermentation.
The methodology used by Han et al. (2024c) with slight modifications was followed. VOCs were extracted from a 10-g sample of fermented milk using solid-phase microextraction (SPME) and analyzed by GC-MS (7890A-7000; Agilent Technologies Inc., Santa Clara, CA, USA). The fermented milk was placed in a 30-mL extraction bottle and incubated with 1 μL of 2-methyl-3-heptanone (0.816 μg/μL) at 40°C for 30 min. A 2-cm long divinylbenzene/carboxen/polydimethylsiloxane (DVB/CAR/PDMS) fiber (50/30 μm; Supelco, Bellefonte, PA, USA) was inserted in the headspace bottle for volatile extraction for 30 min. The sampler was then inserted into a gas chromatography (GC) injector at 250°C for 5 min for desorption. Gas chromatography was carried out with a DB-Wax high-polarity polyethylene glycol chromatographic column (30 m × 0.25 mm, 0.25 μm) in the injector port in splitless mode using helium carrier gas with a flow rate of 1.2 mL/min. The temperature rise program was performed at 40°C for 3 min, then raised to 200°C (5°C/min), to a final temperature of 230°C (10°C/min, maintained for 3 min). Mass spectrometry (MS) was performed using an electronic ionization source with an electronic energy of 70 eV. The transfer line temperature was set at 280°C, the ion source temperature at 230°C, and the quadrupole temperature at 150°C. The mass scanning range was set from 40 m/z to 250 m/z. Identification of VOCs was performed using mass spectral databases (NIST 14 spectral library [https://chemdata.nist.gov]) and retention index (RI) comparison (actual and reference RIs), as described by Han et al. (2024b), enabling qualitative analysis. Quantitative analysis of the VOCs identified by GC-MS was performed using an internal standard semi-quantitative method. The concentrations of VOCs were calculated based on the ratio of the compound peak areas to the known concentration of internal standard. The actual RI was obtained by the calculated formula and the retention times of the series of n-alkanes (Qiu et al., 2024).
The fermented milk sample (100 μL) was subjected to extraction by mixing with 400 μL of extraction solvent (acetonitrile–methanol = 1:1, containing an internal standard of L-2-chlorophenylalanine at a concentration of 0.02 mg/mL). After 30 s of vortex, the mixture was subjected to ultrasound extraction for 30 min at 5°C with a frequency of 40 kHz. The treated samples were precipitated at -20°C for 30 min, followed by centrifugation for 15 min at 4°C and 13,000×g. The supernatant was dried by nitrogen, and further dissolved in 120 μL of a mixed solution of acetonitrile and water (1:1). The resulting solution was treated with the low-temperature ultrasound extraction at 40 kHz (5°C, 5 min). Finally, the solution was centrifuged for 5 min (4°C, 13,000×g). The supernatant was collected after filtration through a sterile membrane with a pore size of 0.22 μm and used for further analysis by using UPLC-Q-TOF-MS (Triple TOF5600, AB SCIEX, USA).
Chromatographic conditions: The separation was achieved on a BEH C18 column (100 × 2.1 mm, 1.8 µm) purchased from Waters Corporation (Milford, CT, USA). The mobile phase consisted of solvent A and solvent B. Solvent A was an aqueous solution containing 0.1% formic acid. Solvent B was a 1:1 mixture of acetonitrile and isopropanol, containing 0.1% formic acid. The flow rate was controlled at 0.40 mL/min and the column temperature was kept at 40°C.
Mass spectrometric conditions: The sample was acquired in positive and negative ionization modes within a mass scanning range of 50–1,000 m/z. The spray voltage was set at 5,000 V (positive) and 4,000 V (negative). The declustering potential was 80 V, and the spray gas pressure, auxiliary heating gas pressure, and curtain gas pressure were set at 50, 50, and 30 psi, respectively. The ion source heating temperature was 500°C, and collision energy was set at 20–60 V.
Flavor data were analyzed using Excel 2019, and the Origin Pro 2022 software. Simca 14.1.0 was used to perform partial least squares discriminant analysis (PLS-DA) to visualize discrimination between samples. To indicate contribution of each variable to classification, the variable importance in projection (VIP) value of each variable was calculated.
Raw liquid chromatography–mass spectrometry (LC-MS) data were processed using the metabolomics software Progenesis QI (Waters Corporation). The MS values were matched against metabolite databases, Human Metabolome Database (HMDB) and METLIN metabolomics database, to obtain metabolite information. The preprocessed data were uploaded to the Majorbio Cloud platform (https://cloud.majorbio.com) for further data analysis, including principal component analysis (PCA), orthogonal partial least squares discriminant analysis (OPLS-DA), Student’s t-test, fold change analysis, and VIP analysis. The annotation of metabolic pathways and the classification of metabolites were carried out using the Kyoto Encyclopedia of Genes and Genomes (KEGG) database and HMDB database, respectively.
Figure 1 illustrates pH changes during milk fermentation with yogurt starter only (control D), together with Lp. plantarum K25 (D-Lp) and L. fermentum (D-Lf). The pH curves of the three groups exhibited a similar decreasing trend, but differences were observed in the time taken to reach the endpoint of fermentation (pH 4.5). Addition of Lp. plantarum K25 and L. fermentum 13-1 was found to promote milk fermentation with 180 min and 190 min, respectively, compared to the control with 228 min to reach pH 4.5. Tian et al. (2017) reported that the addition of probiotics accelerated decrease in pH during milk fermentation. Similar findings were obtained by Li et al. (2021), who observed that milk samples fermented with thermophilic Streptococci took longer time to reach the fermentation endpoint compared to the co-fermented samples with other LAB strains.
Figure 1. Changes in pH values during milk fermentation with yogurt starter (D), together with Lp. plantarum K25 (D-Lp) and L. fermentum 13-1 (D-Lf).
In all, 20 VOCs were detected by SPME-GC-MS analysis in the three groups of fermented milk samples (D, D-Lp, and D-Lf), as presented in Table 1 and Figure 2. These compounds included two aldehydes, four ketones, six acids, four alcohols, and four other compounds. To investigate variation in flavor characteristics between the experimental groups, PLS-DA analysis was used to describe key VOCs. As shown in Figure 3A, the parallel processing of the same samples was clustered well with PC1 and PC2 being 41.3% and 24.9%, respectively. The cumulative variance contribution proportion of 66.2% was sufficient to reflect main variation of the original variable information. Based on the criteria of VIP > 1 and p < 0.05, 12 compounds were identified as key VOCs, which were hexanal, nonanal, 2,3-butanedione, acetoin, acetic acid, hexanoic acid, ethanol, 2-heptanol, 2,3-butanediol, dimethyl sulfone, and phenol (Figure 3C). These aroma compounds contributed different flavor characteristics to fermented milk with addition of homofermentative Lp. plantarum K25 and heterofermentative L. fermentum 13-1. In Table 1, data were expressed as mean ± standard deviation (SD) from replicate analyses (n = 3) of three replicate samples.
Table 1. Content of aroma volatile organic compounds in fermented milk samples.
Compounds | CAS | Content (ng/g) | Actual RI | Reference RI | Method of identification | ||
---|---|---|---|---|---|---|---|
D | D-Lp | D-Lf | |||||
Hexanal | 66-25-1 | 0.18±0.04a | – | – | 1,079 | 1,084 | MS-RI |
Nonanal | 124-19–6 | 0.87±0.01a | – | – | 1,359 | 1,381 | MS-RI |
2,3-Butanedione | 431-03-8 | 4.98±0.26b | 8.82±1.13a | – | 956 | 973 | MS-RI |
2-Heptanone | 110-43-0 | 2.47±0.53a | 2.06±0.13a,b | 1.56±0.25b | 1,194 | 1,180 | MS-RI |
Acetoin | 513-86-0 | – | 6.88±1.11a | – | 1,282 | 1,287 | MS-RI |
2-Nonanone | 821-55-6 | 1.34±0.46a | 1.32±0.30a | 0.45±0.04b | 1,394 | 1,387 | MS-RI |
Acetic acid | 64-19-7 | 9.82±1.08b | 11.75±0.74b | 23.58±1.99a | 1,440 | 1,441 | MS-RI |
Butyric acid | 107-92-6 | 5.73±0.55a | 4.88±0.42a | 5.35±0.35a | 1,615 | 1,628 | MS-RI |
Hexanoic acid | 142-62-1 | 19.17±1.11c | 28.94±1.39a | 22.74±1.38b | 1,918 | 1,846 | MS-RI |
Octanoic acid | 124-07-2 | 14.30±1.78a | 14.69±1.68a | 16.78±1.51a | 2,034 | 2,060 | MS-RI |
Decanoic acid | 334-48-5 | 4.62±1.07a | 5.41±0.11a | 5.55±0.35a | 2,174 | 2,290 | MS-RI |
Benzoic acid | 65-85-0 | 4.49±0.73a | 4.17±0.47a | 4.69±0.60a | 2,408 | 2,412 | MS-RI |
Ethanol | 64-17-5 | 1.57±0.42b | – | 9.92±0.93a | 959 | 934 | MS-RI |
2-Heptanol | 543-49-7 | – | – | 0.69±0.13a | 1,318 | 1,316 | MS-RI |
2-Ethyl-1-hexanol | 104-76-7 | 1.01±0.20a | 1.32±0.55a | 1.51±0.16a | 1,485 | 1,474 | MS-RI |
2,3-Butanediol | 513-85-9 | – | – | 3.54±0.24a | 1,522 | 1,539 | MS-RI |
γ-Butyrolactone | 96-48-0 | 0.61±0.13a | 0.72±0.09a | 0.68±0.03a | 1,596 | 1,613 | MS-RI |
2-(2-Ethoxyethoxy)-ethanol | 111-90-0 | 4.37±0.35a | 4.36±0.26a | 4.19±1.32a | 1,604 | 1,622 | MS-RI |
Dimethyl sulfone | 67-71-0 | 0.46±0.10a | 0.24±0.05b | 0.41±0.04a,b | 1,930 | 1,912 | MS-RI |
Phenol | 108-95-2 | – | 0.37±0.02a | 0.24±0.05b | 2,016 | 2,008 | MS-RI |
Different lowercase letters in each row indicate significant differences between samples (p< 0.05).
Symbol “-” means not found. D: control sample fermented with yogurt starter only; D-Lp: sample fermented with yogurt starter and Lp. plantarumK25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1; MS-RI: mass spectrometry–retention index.
Figure 2. Heatmap of the aroma compounds in the fermented milk samples D, D-Lp and D-Lf. D: control sample fermented with only the yogurt starter; D-Lp: sample fermented with yogurt starter and Lp. plantarum K25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1.
Figure 3. Analysis of the volatile compounds in the fermented milk samples by PLS score plot (A), PLS loading of the scatter plot of volatile compounds (B), and calculation of the variable importance in projection (VIP) values from the PLS (C). (D) control sample fermented with only the yogurt starter; D-Lp: sample fermented with yogurt starter and Lp. plantarum K25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1.
Aldehydes, such as hexanal and nonanal, are important components of odor, although their contents in fermented dairy products are usually low. The primary reasons for the low levels of aldehydes may be attributed to two aspects. On the one hand, aldehydes themselves are susceptible to reduction into alcohols or oxidation into acids (Chi et al., 2024); on the other hand, the inherent antioxidant background of yogurt (Shori et al., 2022) hinders the formation of aldehydes derived from the oxidative decomposition of fatty acids. Table 1 and Figure 3B show that hexanal and nonanal were only detected in the control sample.
Hexanal, typically derived from the auto-oxidation of linoleic acid (Zhao et al., 2022a), exhibits an aroma reminiscent of fresh grass (Wang et al., 2020a). Nonanal, primarily originating from unsaturated fatty acids through the formation of peroxide intermediates, serves to impart floral and citrus aroma characteristics to fermented milk (Zhang et al., 2024). The low levels or absence of these two aldehydes may be attributed to the yogurt environment itself. Relevant research indicates that the pH value is crucial for the successful neutralization of lipid oxidation in oil-in-water (O/W) emulsions containing antioxidants (Cantele et al., 2024). In acidic conditions, compared to neutral environments, the negative charge on oil droplets is weaker, making them less likely to attract cations, such as Fe3+, that initiate chain reactions, thereby inhibiting lipid oxidation. Consequently, antioxidants can more effectively retard the formation of hexanal and nonanal. In addition, the antioxidant activity of these compounds is also dependent on the prevailing pH during the reaction, often exhibiting enhanced performance in acidic environments (Bayram et al., 2023). Fermented milk can be approximated as an O/W emulsion, and its low pH environment delays fatty acid oxidation, thus inhibiting the formation of hexanal and nonanal.
Ketones, such as 2,3-butanedione and acetoin, are significant volatile compounds in yogurt, although the composition of ketones varied greatly among different fermented milk samples. The relative abundance of 2,3-butanedione and acetoin is strongly correlated with citrate metabolism, and other ketones can be formed through fatty acid oxidation, thermal degradation, amino acid degradation, and microbial metabolism (Gómez-Torres et al., 2016). 2,3-Butanedione gives the yogurt a buttery flavor (Innocente et al., 2016), but acetoin helps to provide a mild creamy aroma (Liu et al., 2022b). A study focusing on beef burgers (Botta et al., 2022) indicated that the accumulation of acetoin was primarily a consequence of homofermentative metabolism conducted by LAB, specifically Carnobacterium divergens. This finding underscored the intimate association between homofermentation and the formation of these buttery flavor compounds. Figure 3B shows that among the distributed dots representing each volatile compound, these two ketones are found to be near the points representing D and D-Lp. This suggested that the addition of homofermentative Lp. plantarum K25 promoted formation of ketones, specially 2,3-butanedione with significantly higher content (p < 0.05) in D-Lp than that in D. Moreover, neither of these two ketones was detected in the D-Lf samples, suggesting that the addition of heterofermentative L. fermentum 13-1 had a negative effect on the formation of these specific yogurt flavor ketones. Previously, Mukisa et al. (2017) also did not detect 2,3-butanedione and acetoin in the fermented milk produced by L. fermentum MNC34. Zhang et al. (2022) reported similar results using Lactobacillus fermentum HY01.
Acid is an essential component of fermented milk flavor, which mainly focuses on the formation of characteristic sour and fermentation odor (Tang et al., 2024). The content of acetic acid in the D-Lf sample was significantly higher (p < 0.05) than that in the D and D-Lp samples, probably because of the heterofermentative carbohydrate metabolism of L. fermentum. Ferrocino et al. (2018) reported that heterofermentative LAB strains could produce acetic acid through pyruvate metabolism, and L. sakei with high acetate kinase activity promoted the formation of acetic acid. However, too high concentration of acetic acid results in a vinegar flavor, which negatively affects the overall milk flavor. Furthermore, the content of hexanoic acid was highest in D-Lp sample, followed by D-Lf and D samples. Hexanoic acid appears in the fermentation and storage of dairy products, providing fatty, sweaty, and cheesy odor (Wang et al., 2023b).
Alcohols, which are mainly produced from oxidation of fats and reduction of aldehydes and ketones, contribute special flavors to fermented milk. Alcohols weaken the sour taste, although they have little effect on flavor because of high threshold and low concentration (Zhao et al., 2018). Compared to both D and D-Lp samples, the D-Lf sample contained significantly more alcohols (p < 0.05), especially ethanol with high content because of production from heterofermentative fermentation (Table 1 and Figure 2). In the study conducted by Botta et al. (2022), a positive correlation between ethanol and heterofermentative Leuconostoc gelidum was observed. Ethanol provides typical alcohol odor. 2-Heptanol may be related to lipolysis, offering green and floral aroma (Wang et al., 2023b). 2,3-Butanediol, derived from the reduction of acetoin, also contributes to creamy odor (Liu et al., 2022c). It is worth noting that although 2,3-butanediol was found in D-Lf sample, no acetoin or 2,3-butanedione was observed. The only speculation is that Lactobacillus fermentum has the ability to convert all acetoin into 2,3-butanediol.
In the present study, dimethyl sulfone and phenol were also identified as key volatile compounds in yogurt samples. Dimethyl sulfone, a type of sulfur-containing compound, was first noticed by Liu et al. (2022c). Heat treatment of milk prior to fermentation, microbial degradation of sulfur-containing amino acids, and catabolism of sulphydryl groups could produce sulfur-containing compounds (Pereda et al., 2008). Phenol was rarely identified as a key flavor compound and was occasionally discovered in dairy products, typically at low levels (Liu et al., 2022d; Wang et al., 2024).
Metabolomics analysis of fermented milk samples demonstrated a total of 601 metabolites discovered in the three groups of samples, with 283 in cationic mode and 318 in anionic mode. The clustering and relative abundance of all metabolites are shown in Figure 4. Based on compound classification in HMDB, lipids and lipid-like molecules (322 species) and organic acids and derivatives (117 species) were found to be the predominant metabolites in yogurt samples. Clustering results showed that D and D-Lp clustered together, meaning that these two groups were more comparable in terms of the composition and content of metabolites, but D-Lf was different from these two groups.
Figure 4. Metabolite clustering heat map of the fermented milk samples (D, D-Lp and D-Lf), displaying compounds with abundance ranking in the top 300. D: control sample fermented with only the yogurt starter; D-Lp: sample fermented with yogurt starter and Lp. plantarum K25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1.
Principal component analysis was performed on D-Lp, D-Lf, and D samples, as shown in Figure 5A. The cumulative variance contribution rates in positive and negative modes were found to reach 72.0% and 66.4%, respectively, explaining changes in original variable information. OPLS-DA is a supervised recognition method that adopts orthogonalization to remove data irrelevant to categorizing information, and is considered a highly effective approach for the classification and establishment of discriminative model of samples (Du et al., 2021). In Figures 5B and 5C, the score plots of the D-Lp versus D model and the D-Lf versus D model clearly demonstrate that D-Lp is distinctly segregated into two classes from D, and D-Lf is separated into two classes from D, because of the considerable distances between different sample groups. In addition, the model was tested with 200 permutations to prevent over-fitting. The R2X, R2Y, and Q2 values for the D-Lp versus D model in positive and negative ion modes were 0.693, 0.998, and 0.986, and 0.637, 0.998, and 0.978, respectively. The R2X, R2Y, and Q2 values for the D-Lf versus D model in positive and negative ion modes were 0.678, 0.99, and 0.973, and 0.663, 0.969, and 0.944, respectively. R2X and R2Y reflect the ability to interpret information from X and Y matrices, and Q2 refers to the predictive power of the model. The closer these three values are to 1, the higher the credibility. Thus, both models exhibited good explanatory and predictive power.
Figure 5. (A) PCA scores plot of D-Lp, D-Lf, and D samples. (B) OPLS-DA scores plot of D-Lp vs D model. (C) OPLS-DA scores plot of D-Lf vs D model. D: control sample fermented with only the yogurt starter; D-Lp: sample fermented with yogurt starter and Lp. plantarum K25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1.
The flavor of fermented milk comprises two components: aroma and taste. Taste compounds are generally composed of hydrophilic small molecules or ions, including amino acids, peptides, organic acids, and sugars. Among them, amino acids and their derivatives, and peptides with taste activity are commonly found in various fermented foods, exerting a significant influence on food flavor (Zhao et al., 2016). Using a non-targeted metabolomics approach, a total of 53 amino acids, peptides, and the related amino acid derivatives were detected from the three groups of samples (Figure 6B). By establishing the PLS-DA model (Figures 6A and 6C), with the criteria of VIP >1 and p < 0.05, 10 key taste compounds were identified, including 3 amino acids: L-isoleucine (L-Ile), L-phenylalanine (L-Phe), and L-tryptophan (L-Try); 5 dipeptides: arginyl-proline (Arg-Pro), glutaminyl-proline (Gln-Pro), glycyl-phenylalanine (Gly-Phe), leucyl-glycine (Leu-Gly) and γ-glutamylarginine (γ-Glu-Arg); and 2 amino acid derivatives: 2-hepteneoylglycine and N-acetyl-L-glutamic acid. These taste compounds were primarily associated with bitterness and kokumi sensation as discussed below.
Figure 6. PLS biplot based on taste compounds (A), circle heatmap of taste compounds (B), VIP calculation based on the PLS model of taste compounds in the fermented milk samples (C). (D) control sample fermented with only the yogurt starter; D-Lp: sample fermented with yogurt starter and Lp. plantarum K25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1.
In fermented foods, taste compounds are generally derived from hydrolysis of proteins (Zhao et al., 2016). Free amino acids, such as L-Ile, L-Phe, and L-Try, as identified in this study, were reported to be bitter amino acids in some fermented foods, such as cheese and soy sauce (Zhao et al., 2016). In the samples added with Lp. plantarum K25 and L. fermentum 13-1, the richness of these three bitter amino acids was significantly decreased, suggesting the effect of reducing the bitterness of fermented milk by these two LAB strains. Furthermore, in the D-Lp sample, the content of bitter dipeptides, Gln-Pro and Leu-Gly, decreased significantly, while in the D-Lf sample, the bitter Arg-Pro and γ-Glu-Arg increased significantly (p < 0.05). The bitterness of these dipeptides was associated with their hydrophobic properties (Fu et al., 2018). Kim and Li-Chan (2006) found that in di- or tripeptides, large hydrophobic amino acids at the C-terminus contributed significantly to bitterness, and amino acids with highly hydrophobic side chains included Try, Ile, Tyr, Phe, Pro, Leu, and Val. When arginine was adjacent to proline, the bitterness of peptide was more stronger (Liu et al., 2022a). Bitter peptides had a much greater impact than bitter amino acids on the bitter taste of food. However, γ-glutamyl peptides were known as kokumi peptides that mainly contributed to the kokumi taste (Diez-Simon et al., 2020).
Using p < 0.05 and VIP > 1 as screening criteria, the two groups of fermented milk samples (D-Lp and D-Lf) were compared to the control sample (D) in a paired manner. Both D-Lp and D-Lf samples were found with 122 differential metabolites when each of them was compared with D sample (refer to the Supplementary Material for detailed information), and the cluster heatmaps of differential metabolites are shown in Figures 7A and 7B. The Venn diagram analysis showed 98 common differential metabolites for the two groups, with 24 specific ones that were different from each other (Figure 7C).
Figure 7. Cluster heatmaps of the differential metabolites in D-Lp (A, B), and Venn diagram of the differential metabolites in D-Lp vs D model and D-Lf vs D model (C). (D) control sample fermented with only the yogurt starter; D-Lp: sample fermented with yogurt starter and Lp. plantarum K25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1.
Based on the 122 differential metabolites in D-Lp compared to D, the pathway enrichment analysis of KEGG (Figure 8A) revealed that the addition of Lp. plantarum K25 led to changes in several metabolic pathways in fermented milk, particularly amino acid metabolism, including phenylalanine metabolism, valine, leucine, and isoleucine biosynthesis, cyanoamino acid metabolism, arginine and proline metabolism, and D-glutamine and D-glutamate metabolism. Sun et al. (2023) also found enrichment in arginine and proline metabolism, and alanine, aspartate, and glutamate metabolism in the co-fermented milk with Bifidobacterium adolescentis B8589 and Lacticaseibacillus paracasei PC-01. Lp. plantarum L3 was found to have a significant impact on phenylalanine metabolism in yogurt as analyzed by metabolomics method (Wang et al., 2023c). Amino acids and derivatives were shown to be closely related to yogurt flavor, for example, the volatile ketones produced from the degradation of amino acids (Zhang et al., 2023), and sulfides, such as dimethyl sulfone, produced from the decomposition of sulfur-containing amino acids (Liu et al., 2022d). Further analysis using the KEGG database revealed some differential metabolites to be explicitly involved in metabolic processes, including (R)-(+)-2-pyrrolidone-5-carboxylic acid, 2-hydroxycinnamic acid, linamarin, phenylacetic acid, L-proline, 2-phenylacetamide, pyroglutamic acid, 2-isopropylmalic acid, β-D-3-ribofuranosyluric acid, L-4-hydroxyglutamate semi-aldehyde, acetylcholine, and D-1-piperideine-2-carboxylic acid. Their relative horizontal changes are reflected in a volcano plot (Figure 9A).
Figure 8. Bubble chart of significantly enriched metabolic pathways in D-Lp (A) and D-Lf (B). The horizontal axis represents the enrichment significance p-value. The smaller the p-value, the more significant it is in statistics. Generally, a p-value less than 0.05 indicates a significant enrichment term for this function; The vertical axis represents the KEGG pathway. The size of the bubbles in the figure represents the amount of compound enriched in the metabolic concentration in this pathway. (D) control sample fermented with only the yogurt starter; D-Lp: sample fermented with yogurt starter and Lp. plantarum K25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1.
Figure 9. Volcano plot of metabolic products in D-Lp vs D model (A) and D-Lf vs D (B). FC stands for fold change. Red represents a significant increase, while blue represents a significant decrease. The larger the sample point, the larger the VIP. (D) control sample fermented with only the yogurt starter; D-Lp: sample fermented with yogurt starter and Lp. plantarum K25; D-Lf: sample fermented with yogurt starter and L. fermentum 13-1.
Figure 8B illustrates the metabolic pathway changes in D-Lf based on differential metabolites compared to D. Changes in amino acid metabolism in D-Lf were similar to those in D-Lp, but with different degrees of impact, and these pathways included phenylalanine metabolism, valine, leucine and isoleucine biosynthesis, cyanoamino acid metabolism, and arginine and proline metabolism. Furthermore, the increased promotion of tyrosine metabolism in D-Lf was attributed to the significantly decreased levels of normetanephrine and maleic acid (p < 0.05) (Figures 8B and 9B). In contrast to D-Lp, the degradation of toluene and bisphenol was significantly promoted in D-Lf, as indicated by the discovery of 4-hydroxybenzaldehyde and P-salicylic acid. It was reported that 4-hydroxybenzaldehyde was present as a natural benzaldehyde in Gastrodia elata (Loh et al., 2022), and it possessed wound-healing properties and potential therapeutic effects in treating headaches (Chen et al., 2021). P-Salicylic acid, also known as 4-hydroxybenzoic acid, has antioxidant, antibacterial, and cardioprotective activities (Joshi et al., 2022). In the toluene degradation pathway, P-salicylic acid is directly converted from 4-hydroxybenzaldehyde by catalyzing with 4-hydroxybenzaldehyde dehydrogenase. N-acetyl-L-glutamate, derived from L-glutamate, was observed with a twice higher level in D-Lf than that in D (Figure 9B), and it exerted its primary biological activity by modulating the allosteric regulation of carbamoyl phosphate synthetase I (Harper et al., 2009).
As shown in Figure 10, a notable rise in phenylacetic acid and significantly decreased levels of 2-phenylacetamide and 2-hydroxycinnamic acid in D-Lp indicated the promoted phenylalanine metabolism (p < 0.05). Phenylacetic acid acted as an inhibitor of tyrosinase, a copper-containing enzyme catalyzing browning reaction in fruits and vegetables, and it also had antimicrobial activity (Zhu et al., 2011).
Figure 10. The metabolic pathway network of amino acids based on KEGG analysis. The colored metabolites indicate the identified metabolites, with red indicating increased abundance and green indicating decreased abundance. Dashed arrows represent multi-step conversion, while solid arrows represent single-step reactions, with adjacent enzymes in blue catalyzing this step.
The substantially decreased level of L-proline accompanied by the increased content of L-4-hydroxyglutamate semi-aldehyde (p < 0.05) reflected stimulation of proline metabolism. The level of pyroglutamic acid (pGlu) significantly increased (p < 0.05) due to the intramolecular dehydration and cyclization of L-glutamate in glutathione metabolism, and pGlu had antitumor, mitotic promotion, antidiabetic, and lipid-lowering effects (Aiello et al., 2022).
Moreover, (R)-(+)-2-pyrrolidone-5-carboxylic acid, linamarin, 2-isopropylmalic acid, and β-D-3-ribofuranosyluric acid were involved in several metabolism pathways, including D-amino acid metabolism, cyanogenic amino acid metabolism, and metabolism for the synthesis of valine, leucine, isoleucine, and purine. As a precursor for the biosynthesis of L-leucine and L-valine, 2-isopropylmalic acid had mild antioxidant activity and weak anti-pathogenic activity against some food-borne pathogens (Ricciutelli et al., 2020). Linamarin had neurotoxic effects, and it could induce motor disorders in mice (Rivadeneyra-Domínguez et al., 2013).
The significantly increased expression of D-1-piperideine-2-carboxylic acid (p < 0.05) indicated promoted lysine degradation by addition of Lp. plantarum K25. In addition, among the 24 specific differential metabolites in D-Lp, acetylcholine (Ach) was significantly up-regulated (Figure 8). ACh is a neurotransmitter widely present in the peripheral and central nervous systems, and it plays an important role in cognitive functions, encompassing thought processing, learning, and memory (Chen et al., 2023). As an oral flavonoid, poncirin is a flavonoid glycoside derivative with multiple pharma and other therapeutic effects (Yousof Ali et al., 2020), such as gastric protection (Lee et al., 2009), promotion of osteoblast differentiation (Yoon et al., 2011), and anti-inflammatory effects (Kang and Kim, 2016).
Addition of different fermentation types of LAB strains, such as the homofermentative Lp. plantarum K25 and heterofermentative L. fermentum 13-1, was shown to promote yogurt fermentation. Lp. plantarum K25 could increase the content of 2,3-butanedione and hexanoic acid whereas L. fermentum 13-1 caused a loss of 2,3-butanedione and acetoin, and greatly increased the content of acetic acid and ethanol in fermented milk. Both Lp. plantarum K25 and L. fermentum 13-1 could significantly reduce the content of bitter amino acids, such as L-Ile, L-Phe, and L-Try, bitter dipeptides, such as Gln-Pro and Leu-Gly in D-Lp sample, and bitter Arg-Pro in D-Lf sample, suggesting the potential of these two strains to reduce bitterness of fermented milk.
Further analysis of metabolomics revealed that L. fermentum 13-1 caused more metabolic changes in fermented milk than Lp. plantarum K25. Both strains had similar effects on several amino acid metabolism, including phenylalanine, valine, leucine, isoleucine, arginine, and proline, although Lp. plantarum K25 promoted lysine degradation, and L. fermentum 13-1 enhanced tyrosine metabolism. Moreover, a significant increase in bioactive compounds (p < 0.05) was found in fermented milk, for example, Ach associated with cognitive function and medicinal compound poncirin in D-Lp, suggesting the potential of these two strains to improve the functional characteristics of fermented milk. Future studies must focus on the possible synergistic effects of different flavor compounds and consumer perception-based sensory tests to evaluate changes in sensory characteristics. Further, future research should also concentrate on in vivo animal models to investigate the functional aspects of fermented milk by LAB strains of different fermentation types.
The authors declared no conflict of interest.
This work was supported by the National Natural Science Foundation of China (Project No. 32272296).
Authors are thankful to Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2025R31), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia. The authors also express their gratitude to the Deanship of Scientific Research (DSR) at King Faisal University under the Project number [KFU242509].
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D vs D-Lp
Metabolite | Significant | Regulate | KEGGCompound ID | Mode | CAS ID | M/Z | Retention time | Formula | Library ID | HMDB Superclass |
---|---|---|---|---|---|---|---|---|---|---|
Dihydrodigoxin | yes | up | – | pos | 09-10-5297 | 824.4849 | 3.619167 | C41H66O14 | HMDB0041879 | Lipids and lipid-like molecules |
Glutaminyl-Proline | yes | down | – | pos | - | 244.129 | 0.801833 | C10H17N3O4 | HMDB0028805 | Organic acids and derivatives |
(R)-(+)-2-Pyrrolidone-5-carboxylic acid | yes | up | C02237 | pos | - | 130.0494 | 1.048317 | C5H7NO3 | HMDB0060262; HMDB0000805 | Organic acids and derivatives |
N-(1-Deoxy-1-fructosyl)leucine | yes | up | – | pos | 34393-18-5 | 294.1546 | 1.2893 | C12H23NO7 | HMDB0037840 | Organic acids and derivatives |
2-Hydroxycinnamic acid | yes | down | C01772 | pos | 583-17-5 | 165.0543 | 0.822833 | C9H8O3 | HMDB0134028; HMDB0062655; HMDB0002641 | Phenylpropanoids and polyketides |
Nummularine A | yes | up | C10011 | pos | 53947-95-8 | 648.3797 | 3.39985 | C36H49N5O6 | HMDB0029336 | Organic acids and derivatives |
PE(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z, 13Z,16Z,19Z)) | yes | up | – | pos | - | 784.4895 | 3.671333 | C45H70NO8P | HMDB0009210; LMGP02010768 | Lipids and lipid-like molecules |
Poncirin | yes | up | C09830 | pos | 14941-08-3 | 617.189 | 0.761 | C28H34O14 | LMPK12140333; HMDB0037487 | Phenylpropanoids and polyketides |
N-(1-Deoxy-1-fructosyl)phenylalanine | yes | up | – | pos | 87251-83-0 | 328.14 | 2.131817 | C15H21NO7 | HMDB0037846 | Organic acids and derivatives |
Tyrosyl-Valine | yes | down | – | pos | - | 263.1389 | 3.036867 | C14H20N2O4 | HMDB0029118 | Organic acids and derivatives |
DL-o-Tyrosine | yes | down | – | pos | - | 182.0807 | 1.109483 | C9H11NO3 | HMDB0006050 | Organic acids and derivatives |
Lysyl-Proline | yes | up | – | pos | - | 226.1549 | 1.17065 | C11H21N3O3 | HMDB0028959 | Organic acids and derivatives |
Hydroxyprolyl-Alanine | yes | up | – | pos | - | 185.0912 | 1.191133 | C8H14N2O4 | HMDB0028856 | Organic acids and derivatives |
3-[(3-Methylbutyl)nitrosoamino]-2-butanone | yes | up | – | pos | 71016-15-4 | 151.1225 | 1.817767 | C9H18N2O2 | HMDB0033553 | Organooxygen compounds |
Methionyl-Hydroxyproline | yes | up | – | pos | - | 245.0955 | 2.0884 | C10H18N2O4S | HMDB0028974 | Organic acids and derivatives |
Prolyl-Alanine | yes | up | – | pos | - | 169.0966 | 2.126433 | C8H14N2O3 | HMDB0029010 | Organic acids and derivatives |
1,4’-Bipiperidine-1’-carboxylic acid | yes | up | C16836 | pos | - | 195.1489 | 2.446067 | C11H20N2O2 | HMDB0060336 | Organoheterocyclic compounds |
Linamarin | yes | down | C01594 | pos | 554-35-8 | 280.1375 | 2.780217 | C10H17NO6 | HMDB0005008; HMDB0033699 | Organoheterocyclic compounds |
Isoleucyl-Arginine | yes | up | – | pos | - | 270.1922 | 2.831383 | C12H25N5O3 | HMDB0028901 | Organic acids and derivatives |
Prednisone | yes | up | C07370 | pos | 02-03-1953 | 422.192 | 3.38985 | C21H26O5 | LMST02030180; HMDB0014773 | Lipids and lipid-like molecules |
7,8-Dihydrovomifoliol9-[apiosyl-(1->6)-glucoside] | yes | up | – | pos | 177261-70-0 | 562.289 | 3.5565 | C24H40O12 | HMDB0029771 | Lipids and lipid-like molecules |
Permetin A | yes | up | – | pos | 71888-70-5 | 562.3438 | 3.6925 | C54H92N12O12 | HMDB0030527 | Organic acids and derivatives |
Phenylalanyl-Gamma-glutamate | yes | up | – | pos | - | 316.1288 | 3.765333 | C14H19N3O4 | HMDB0029009 | Organic acids and derivatives |
Norerythromycin | yes | down | – | pos | - | 670.4146 | 3.806817 | C35H63NO13 | HMDB0061026 | Organic oxygen compounds |
CL(8:0/18:2(9Z,11Z)/18:2(9Z,11Z)/18:2 (9Z,11Z)) | yes | up | – | pos | - | 679.4163 | 3.984317 | C71H126O17P2 | HMDB0123884 | Lipids and lipid-like molecules |
14alpha-Hydroxyixocarpanolide | yes | up | – | pos | 107221-65-8 | 521.3085 | 4.016317 | C28H40O7 | HMDB0034334 | Lipids and lipid-like molecules |
Amaranthussaponin II | yes | up | – | pos | 139742-10-2 | 497.2374 | 4.1308 | C48H74O20 | HMDB0041352 | Lipids and lipid-like molecules |
Dimethyl 3-methoxy-4-oxo-5-(8,11,14- pentadecatrienyl)-2-hexenedioate | yes | up | – | pos | - | 904.5123 | 4.622617 | C24H36O6 | HMDB0032099 | Organic acids and derivatives |
Gibberellin A88 | yes | up | – | pos | 146959-87-7 | 394.1645 | 5.571217 | C19H22O5 | HMDB0039240 | Lipids and lipid-like molecules |
Ovalicin | yes | up | C09674 | pos | 19683-98-8 | 360.1803 | 5.671717 | C16H24O5 | HMDB0038120 | Organooxygen compounds |
PE(17:1(9Z)/0:0) | yes | down | – | pos | - | 466.2922 | 8.06525 | C22H44NO7P | LMGP02050008 | - |
CL(a-13:0/i-19:0/18:2(9Z,11Z)/i-20:0)[rac] | yes | up | – | pos | - | 739.5023 | 8.918033 | C79H150O17P2 | HMDB0076304 | Lipids and lipid-like molecules |
CL(8:0/10:0/17:0/19:0) | yes | up | – | pos | - | 618.4106 | 8.3409 | C63H122O17P2 | HMDB0117818 | Lipids and lipid-like molecules |
CL(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,1 2Z)/22:5(4Z,7Z,10Z,13Z,16Z)) | yes | up | – | pos | - | 788.5175 | 8.1769 | C89H150O17P2 | HMDB0057295 | Lipids and lipid-like molecules |
Persicaxanthin | yes | up | – | pos | 80952-82-5 | 385.2701 | 6.971483 | C25H36O3 | HMDB0034952 | Lipids and lipid-like molecules |
Cyclic 6-Hydroxymelatonin | yes | up | – | pos | - | 211.0871 | 5.631383 | C13H14N2O3 | HMDB0060810 | Organoheterocyclic compounds |
Phenylacetic acid | yes | up | C07086 | pos | 103-82-2 | 314.1391 | 5.631383 | C8H8O2 | HMDB0000209 | Benzenoids |
Ganglioside GD1a (d18:0/25:0) | yes | up | – | pos | - | 991.0432 | 4.878433 | C92H165N3O39 | HMDB0011789 | Lipids and lipid-like molecules |
Tragopogonsaponin L | yes | up | – | pos | - | 897.5081 | 4.694433 | C50H74O15 | HMDB0037926 | Lipids and lipid-like molecules |
Quinquenoside II | yes | down | – | pos | 208764-52-7 | 628.3416 | 4.48995 | C62H104O24 | HMDB0032815 | Lipids and lipid-like molecules |
Ganglioside GM2 (d18:0/24:0) | yes | up | – | pos | - | 745.4557 | 4.05865 | C74H134N2O26 | HMDB0011904 | Lipids and lipid-like molecules |
Simonin IV | yes | up | – | pos | 151310-53-1 | 672.4087 | 3.84815 | C68H120O24 | HMDB0029977 | Organic oxygen compounds |
HMDB Class | HMDB Subclass | VIP_pred_ OPLS-DA | VIP_PLS-DA | FC(D_Lp/D) | P_value | FDR | D-Lp1_1 | D-Lp1_2 | D-Lp1_3 | D_1 | D_2 | D_3 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Steroids and steroid derivatives | Steroid lactones | 1.4951 | 1.494 | 1.2553 | 8.77E-05 | 0.001111 | 4.3313 | 4.3489 | 4.4325 | 3.5544 | 3.4939 | 3.3975 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.3408 | 2.3399 | 0.2363 | 5.43E-07 | 4.85E-05 | 0.7066 | 0.6654 | 0.6386 | 2.8805 | 2.8529 | 2.7739 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.4963 | 1.4948 | 1.3741 | 4.43E-05 | 0.000708 | 3.2522 | 3.2372 | 3.2978 | 2.4339 | 2.398 | 2.2914 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.7263 | 1.7257 | 1.3951 | 1.38E-05 | 0.000325 | 4.1141 | 4.1526 | 4.2424 | 2.9601 | 3.041 | 2.9656 |
Cinnamic acids and derivatives | Hydroxycinnamic acids and derivatives | 2.2291 | 2.2203 | 0.324 | 0.01202 | 0.04243 | 0.0509 | 1.4303 | 1.5993 | 3.1903 | 3.2045 | 3.1166 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0392 | 2.0379 | 1.532 | 4.99E-06 | 0.00018 | 4.6926 | 4.7149 | 4.8024 | 3.1501 | 3.102 | 3.0239 |
Glycerophospholipids | Glycerophosphoethanolamines | 1.8972 | 1.8965 | 1.5055 | 3.66E-06 | 0.000155 | 4.2 | 4.2069 | 4.315 | 2.7988 | 2.8447 | 2.8068 |
Flavonoids | Flavonoid glycosides | 1.1407 | 1.1413 | 1.2053 | 0.001342 | 0.007784 | 3.1105 | 3.1326 | 3.1078 | 2.4655 | 2.5996 | 2.6933 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.4382 | 1.4366 | 1.2301 | 0.000389 | 0.003206 | 4.3998 | 4.3901 | 4.5064 | 3.6657 | 3.6712 | 3.4717 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.7645 | 1.7633 | 0.7294 | 3.52E-05 | 0.000607 | 3.2984 | 3.2576 | 3.43 | 4.6152 | 4.5707 | 4.5052 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.7156 | 1.7138 | 0.6847 | 9.17E-05 | 0.001143 | 2.4442 | 2.5274 | 2.6588 | 3.7319 | 3.7701 | 3.6388 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.8727 | 1.8713 | 2.0637 | 1.47E-06 | 9.28E-05 | 2.6746 | 2.7462 | 2.6463 | 1.3044 | 1.3171 | 1.2886 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.8938 | 1.894 | 2.2044 | 5.16E-05 | 0.000785 | 2.5769 | 2.5911 | 2.6626 | 1.0764 | 1.1525 | 1.3231 |
Carbonyl compounds | Ketones | 2.5545 | 2.5529 | 587.5256 | 1.51E-09 | 8.35E-06 | 2.5802 | 2.563 | 2.5985 | 0.0044 | 0.0045 | 0.0042 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.8735 | 1.8715 | 3.5585 | 0.008182 | 0.03152 | 2.0931 | 1.7281 | 2.4227 | 0.3572 | 1.0492 | 0.3479 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.8566 | 1.8549 | 1.8013 | 0.001687 | 0.009295 | 3.1523 | 3.0635 | 3.272 | 2.111 | 1.5796 | 1.5779 |
Piperidines | Piperidinecarboxylic acids and derivatives | 1.1555 | 1.156 | 1.2412 | 0.000284 | 0.002541 | 2.6704 | 2.7688 | 2.8208 | 2.2188 | 2.2321 | 2.2023 |
Benzimidazoles | Sulfinylbenzimidazoles | 1.8851 | 1.8837 | 0.5873 | 2.36E-05 | 0.000461 | 1.9646 | 1.9428 | 2.1045 | 3.4391 | 3.4591 | 3.3386 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.8107 | 1.8078 | 2.5792 | 8.11E-05 | 0.001058 | 2.265 | 2.1197 | 1.9913 | 0.8248 | 0.8362 | 0.8107 |
Steroids and steroid derivatives | Hydroxysteroids | 2.2516 | 2.2504 | 2.9494 | 3.82E-07 | 4.10E-05 | 3.0042 | 2.9932 | 3.0907 | 1.0276 | 1.0397 | 1.0125 |
Fatty Acyls | Fatty acyl glycosides | 1.428 | 1.4298 | 1.8308 | 0.001606 | 0.008956 | 1.6462 | 1.8489 | 2.0256 | 1.0058 | 1.0179 | 0.9908 |
Peptidomimetics | Depsipeptides | 1.2005 | 1.2006 | 1.1825 | 0.00011 | 0.00128 | 3.6735 | 3.7074 | 3.797 | 3.1525 | 3.1658 | 3.1358 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.1883 | 2.1864 | 2.4985 | 0.001929 | 0.01025 | 3.2305 | 3.2527 | 3.3198 | 1.0467 | 1.8466 | 1.0316 |
Organooxygen compounds | Carbohydrates and carbohydrate conjugates | 1.413 | 1.4151 | 0.2907 | 0.006133 | 0.0253 | 0.2917 | 0.4591 | 0.2879 | 1.2729 | 1.3996 | 0.9014 |
Glycerophospholipids | Glycerophosphoglycerophosphoglycerols | 2.5503 | 2.5488 | 2.9164 | 7.33E-08 | 2.19E-05 | 3.8734 | 3.8933 | 3.9585 | 1.341 | 1.3537 | 1.3251 |
Steroids and steroid derivatives | Steroid lactones | 1.0286 | 1.0287 | 1.2667 | 0.001262 | 0.007441 | 2.0267 | 1.9677 | 2.1462 | 1.6173 | 1.6303 | 1.6011 |
Prenol lipids | Terpene glycosides | 1.1569 | 1.1573 | 1.2055 | 0.000388 | 0.0032 | 3.0862 | 3.1339 | 3.2484 | 2.6192 | 2.6325 | 2.6026 |
Keto acids and derivatives | Beta-keto acids and derivatives | 1.2255 | 1.2257 | 1.2669 | 0.000163 | 0.00168 | 2.784 | 2.9029 | 2.8711 | 2.2065 | 2.2943 | 2.2567 |
Prenol lipids | Terpene lactones | 1.7839 | 1.7846 | 2.8456 | 0.001967 | 0.01038 | 2.0561 | 2.0376 | 1.9449 | 0.784 | 0.3682 | 0.97 |
Carbonyl compounds | Ketones | 2.174 | 2.1719 | 4.6344 | 7.43E-06 | 0.000218 | 2.4002 | 2.342 | 2.4068 | 0.4961 | 0.6241 | 0.4223 |
- | - | 1.5309 | 1.5304 | 0.2716 | 0.006922 | 0.0277 | 0.6095 | 0.2584 | 0.2432 | 1.2715 | 1.1578 | 1.6637 |
Glycerophospholipids | Glycerophosphoglycerophosphoglycerols | 1.7646 | 1.7615 | 2.2528 | 0.00013 | 0.001432 | 2.3941 | 2.1624 | 2.1222 | 0.9891 | 1.0011 | 0.9742 |
Glycerophospholipids | Glycerophosphoglycerophosphoglycerols | 1.7846 | 1.7814 | 2.0059 | 0.007894 | 0.03061 | 3.0732 | 2.7288 | 2.2929 | 1.2645 | 1.1221 | 1.6469 |
Glycerophospholipids | Glycerophosphoglycerophosphoglycerols | 1.5002 | 1.495 | 1.4876 | 0.00622 | 0.02556 | 3.2098 | 2.8471 | 2.5924 | 1.9393 | 1.9525 | 1.9228 |
Prenol lipids | Diterpenoids | 1.3584 | 1.3603 | 2.6599 | 0.002628 | 0.01297 | 0.9969 | 1.3642 | 1.3091 | 0.4604 | 0.4692 | 0.4496 |
Indoles and derivatives | Pyrroloindoles | 1.9765 | 1.9762 | 10.6634 | 0.00054 | 0.00404 | 1.8253 | 1.7666 | 1.6171 | 0.0196 | 0.0202 | 0.4486 |
Benzene and substituted derivatives | - | 2.0235 | 2.0234 | 12.9736 | 8.60E-05 | 0.001097 | 1.6721 | 1.6595 | 1.9684 | 0.1364 | 0.1401 | 0.132 |
Sphingolipids | Glycosphingolipids | 1.4706 | 1.4711 | 1.4319 | 0.000751 | 0.005062 | 2.8036 | 2.9119 | 2.9888 | 1.8937 | 2.1623 | 2.0231 |
Prenol lipids | Triterpenoids | 1.0553 | 1.057 | 1.1272 | 0.003956 | 0.01784 | 4.0013 | 4.1884 | 4.2002 | 3.5863 | 3.7387 | 3.6678 |
Prenol lipids | Triterpenoids | 1.0947 | 1.0923 | 0.8787 | 0.003822 | 0.01734 | 3.488 | 3.6431 | 3.6443 | 3.9682 | 4.1866 | 4.1103 |
Sphingolipids | Glycosphingolipids | 2.6266 | 2.625 | 3.2408 | 2.36E-06 | 0.000118 | 3.8991 | 3.9289 | 4.0044 | 1.3379 | 1.1687 | 1.145 |
Organooxygen compounds | Carbohydrates and carbohydrate conjugates | 2.905 | 2.9039 | 4.0466 | 9.89E-07 | 7.21E-05 | 4.3792 | 4.4205 | 4.4922 | 0.9906 | 1.0998 | 1.1934 |
Metabolite | Significant | Regulate | KEGGCompound ID | Mode | CAS ID | M/Z | Retention time | Formula | Library ID | HMDB Superclass |
---|---|---|---|---|---|---|---|---|---|---|
L-Pyridosine | yes | up | – | pos | 31489-08-4 | 277.118 | 3.682333 | C12H18N2O4 | HMDB0029443 | Organic acids and derivatives |
Capsianside B | yes | down | – | pos | 121924-07-0 | 783.4093 | 3.661333 | C76H124O33 | HMDB0030733 | Lipids and lipid-like molecules |
Glutamylisoleucine | yes | up | – | pos | 5879-22-1 | 243.1336 | 3.5455 | C11H20N2O5 | HMDB0028822 | Organic acids and derivatives |
L-phenylalanyl-L-hydroxyproline | yes | up | – | pos | - | 261.1231 | 3.473183 | C14H18N2O4 | HMDB0011176 | Organic acids and derivatives |
Schizonepetoside E | yes | up | C17638 | pos | - | 349.1846 | 3.462517 | C16H28O8 | - | - |
Methionyl-Proline | yes | up | – | pos | - | 229.1001 | 3.27585 | C10H18N2O3S | HMDB0028981 | Organic acids and derivatives |
Isoleucyl-Hydroxyproline | yes | up | – | pos | - | 227.1386 | 3.27585 | C11H20N2O4 | HMDB0028908 | Organic acids and derivatives |
Mabioside C | yes | down | – | pos | 156980-54-0 | 856.4407 | 3.24535 | C42H64O14 | HMDB0040653 | Lipids and lipid-like molecules |
Vinaginsenoside R1 | yes | up | – | pos | 156980-41-5 | 433.2516 | 3.172367 | C44H74O15 | HMDB0034624 | Lipids and lipid-like molecules |
54-Deoxyciguatoxin | yes | up | – | pos | 139341-09-6 | 559.2915 | 3.088367 | C60H86O18 | HMDB0029781 | Phenylpropanoids and polyketides |
Hoduloside X | yes | up | – | pos | 154971-14-9 | 547.2984 | 3.0677 | C53H88O23 | HMDB0040662 | Lipids and lipid-like molecules |
Tyrosyl-Proline | yes | down | – | pos | - | 557.2608 | 2.780217 | C14H18N2O4 | HMDB0029113 | Organic acids and derivatives |
Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] | yes | down | – | pos | 255861-29-1 | 338.1704 | 2.5584 | C34H52O12 | HMDB0036296 | Lipids and lipid-like molecules |
Hydroxyprolyl-Proline | yes | up | – | pos | - | 211.1072 | 1.919267 | C10H16N2O4 | HMDB0028871 | Organic acids and derivatives |
L-Proline | yes | down | C00148 | pos | 147-85-3 | 116.0703 | 1.807933 | C5H9NO2 | HMDB0000162 | Organic acids and derivatives |
Pyridinoline | yes | down | – | pos | 63800-01-1 | 429.1981 | 1.3408 | C18H28N4O8 | HMDB0000851 | Organic acids and derivatives |
L-Isoleucine | yes | down | C00407 | pos | 73-32-5 | 132.1016 | 1.2998 | C6H13NO2 | HMDB0000172; HMDB0000557 | Organic acids and derivatives |
Glutamylalanine | yes | up | – | pos | 21064-18-6 | 201.0861 | 1.258967 | C8H14N2O5 | HMDB0003764 | Organic acids and derivatives |
2-Phenylacetamide | yes | down | C02505 | pos | 103-81-1 | 136.0756 | 1.12015 | C8H9NO | HMDB0010715 | Benzenoids |
N-Benzylformamide | yes | down | C15561 | pos | - | 136.0755 | 0.833167 | C8H9NO | - | - |
Rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all- trans-retinyl acetate | yes | down | – | pos | - | 559.2347 | 0.811833 | C28H40O9 | HMDB0060141 | Lipids and lipid-like molecules |
Hydroxyprolyl-Hydroxyproline | yes | down | – | pos | - | 245.1132 | 0.811833 | C10H16N2O5 | HMDB0028864 | Organic acids and derivatives |
Acetylcholine | yes | up | C01996 | pos | 51-84-3 | 146.1172 | 0.750833 | C7H15NO2 | HMDB0000895 | Organic nitrogen compounds |
Vignatic acid A | yes | up | – | neg | 181485-19-8 | 552.2672 | 3.669033 | C30H39N3O7 | HMDB0033599 | Organic acids and derivatives |
Pyroglutamylvaline | yes | up | – | neg | 21282-10-0 | 227.1032 | 3.10265 | C10H16N2O4 | HMDB0094651 | Organic acids and derivatives |
Ganoderenic acid D | yes | up | – | neg | 100665-43-8 | 557.2579 | 3.834317 | C30H40O7 | HMDB0036059 | Lipids and lipid-like molecules |
D-(+)-3-Phenyllactic acid | yes | up | – | neg | - | 165.056 | 3.985167 | C9H10O3 | - | - |
6-Acetyl-2,3-dihydro-2-(hydroxymethyl)- 4(1H)-pyridinone | yes | up | – | neg | 214218-63-0 | 190.0538 | 3.083317 | C8H11NO3 | HMDB0035178 | Organoheterocyclic compounds |
Austalide B | yes | up | – | neg | 81543-02-4 | 473.2039 | 4.85575 | C26H34O8 | HMDB0030004 | Organoheterocyclic compounds |
Pyroglutamic acid | yes | up | C01879; C02237 | neg | 98-79-3 | 128.035 | 1.065783 | C5H7NO3 | HMDB0000267; HMDB0060262; HMDB0000805 | Organic acids and derivatives |
D-1-Piperideine-2-carboxylic acid | yes | up | C04092 | neg | 2756-89-0 | 172.061 | 1.734133 | C6H9NO2 | HMDB0001084 | Organoheterocyclic compounds |
Megestrol | yes | up | C07120 | neg | 3562-63-8 | 363.1749 | 1.792967 | C21H28O3 | LMST02030177; HMDB0014495 | Lipids and lipid-like molecules |
4-Oxo-13-cis-retinoate | yes | up | – | neg | - | 349.1607 | 1.851983 | C20H26O3 | HMDB0012789 | Lipids and lipid-like molecules |
Jubanine A | yes | down | – | neg | 60375-07-7 | 716.3469 | 3.073417 | C40H49N5O6 | HMDB0030205 | Organic acids and derivatives |
Koryoginsenoside R1 | yes | down | – | neg | 171674-97-8 | 903.4839 | 3.092783 | C46H76O15 | HMDB0041351 | Lipids and lipid-like molecules |
Gamma-Glutamylphenylalanine | yes | up | – | neg | 7432-24-8 | 293.1145 | 3.131967 | C14H18N2O5 | HMDB0000594 | Organic acids and derivatives |
2-Isopropylmalic acid | yes | down | C02504 | neg | 3237-44-3 | 175.0609 | 3.238817 | C7H12O5 | HMDB0000402 | Lipids and lipid-like molecules |
Licoricesaponin K2 | yes | down | – | neg | - | 803.3805 | 3.248317 | C42H62O16 | HMDB0039250 | Lipids and lipid-like molecules |
Hoduloside VIII | yes | down | – | neg | 154971-12-7 | 951.469 | 3.53145 | C46H76O18 | HMDB0040660 | Lipids and lipid-like molecules |
Gamma-Glutamyltryptophan | yes | up | – | neg | 66471-20-3 | 314.114 | 3.786417 | C16H19N3O5 | HMDB0029160 | Organic acids and derivatives |
HMDB Class | HMDB Subclass | VIP_pred_ OPLS-DA | VIP_PLS-DA | FC(D_Lp/D) | P_value | FDR | D-Lp1_1 | D-Lp1_2 | D-Lp1_3 | D_1 | D_2 | D_3 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.5261 | 1.5255 | 1.4373 | 6.30E-06 | 0.000199 | 2.9934 | 3.005 | 3.0834 | 2.1066 | 2.1199 | 2.0901 |
Fatty Acyls | Fatty acyl glycosides | 1.5491 | 1.5475 | 0.7449 | 0.000205 | 0.002012 | 2.6947 | 2.7983 | 2.8982 | 3.8132 | 3.7849 | 3.6667 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.2674 | 2.2679 | 2.3573 | 0.000234 | 0.002181 | 3.5481 | 3.5641 | 3.6168 | 1.2293 | 1.5294 | 1.7938 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.9651 | 1.9673 | 2.106 | 0.00129 | 0.007536 | 2.9429 | 2.9803 | 3.0795 | 1.3064 | 1.17 | 1.7998 |
- | - | 1.7584 | 1.758 | 2.158 | 7.05E-06 | 0.000211 | 2.2074 | 2.2943 | 2.3427 | 1.0582 | 1.0704 | 1.0431 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0574 | 2.0564 | 2.4481 | 3.22E-06 | 0.000142 | 2.7851 | 2.8296 | 2.8741 | 1.2281 | 1.1035 | 1.1356 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0222 | 2.0274 | 2.3894 | 0.01532 | 0.05015 | 3.0576 | 3.1386 | 3.1375 | 0.9466 | 0.774 | 2.1856 |
Prenol lipids | Terpene glycosides | 1.2574 | 1.2566 | 0.8618 | 0.000486 | 0.003768 | 3.9219 | 3.9259 | 4.0485 | 4.6603 | 4.6302 | 4.5129 |
Prenol lipids | Terpene glycosides | 1.378 | 1.3784 | 1.4067 | 0.007597 | 0.02973 | 2.7845 | 2.7358 | 2.8738 | 1.6971 | 2.2367 | 2.0333 |
Ciguatera toxins | - | 1.4321 | 1.4331 | 2.5644 | 0.00042 | 0.003401 | 1.2022 | 1.4093 | 1.4483 | 0.5283 | 0.5378 | 0.5167 |
Prenol lipids | Triterpenoids | 2.4091 | 2.4075 | 3.0194 | 2.91E-07 | 3.82E-05 | 3.4309 | 3.3733 | 3.4769 | 1.1272 | 1.166 | 1.1119 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0343 | 2.0343 | 0.4709 | 2.81E-05 | 0.000525 | 1.5017 | 1.4594 | 1.4262 | 3.2157 | 3.1345 | 2.9659 |
Steroids and steroid derivatives | Steroid lactones | 2.1551 | 2.1518 | 0.2026 | 0.004433 | 0.01947 | 0.1867 | 0.1719 | 1.1163 | 2.6634 | 2.2789 | 2.3379 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.6788 | 1.6804 | 2.0259 | 0.005983 | 0.02478 | 2.4004 | 1.984 | 2.6609 | 1.2944 | 0.9526 | 1.2304 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.3947 | 2.3933 | 0.1333 | 1.78E-08 | 1.43E-05 | 0.371 | 0.3464 | 0.3278 | 2.5927 | 2.631 | 2.6144 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.8602 | 1.8583 | 0.6266 | 0.000257 | 0.002349 | 2.2253 | 2.2091 | 2.5279 | 3.7541 | 3.7445 | 3.6133 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.4068 | 1.4057 | 0.8133 | 0.000123 | 0.00138 | 3.3758 | 3.4156 | 3.5053 | 4.252 | 4.263 | 4.1463 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.5164 | 1.518 | 1.6589 | 0.001333 | 0.007739 | 2.2847 | 2.3482 | 2.4586 | 1.2261 | 1.4603 | 1.5883 |
Benzene and substituted derivatives | Phenylacetamides | 2.3969 | 2.3956 | 0.232 | 1.40E-05 | 0.000326 | 0.6373 | 0.8458 | 0.5784 | 3.0226 | 2.9691 | 2.8956 |
- | - | 1.9846 | 1.9842 | 0.4756 | 1.15E-05 | 0.000283 | 1.4654 | 1.4635 | 1.3152 | 3.0343 | 2.9564 | 2.935 |
Prenol lipids | Terpene glycosides | 1.7572 | 1.7565 | 0.6599 | 2.56E-06 | 0.000121 | 2.4144 | 2.3118 | 2.38 | 3.6049 | 3.5883 | 3.5768 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.5928 | 1.5918 | 0.7014 | 4.54E-06 | 0.000174 | 2.3243 | 2.3969 | 2.3539 | 3.3759 | 3.3883 | 3.3206 |
Organonitrogen compounds | Quaternary ammonium salts | 1.182 | 1.1815 | 1.1804 | 5.43E-05 | 0.000811 | 3.5876 | 3.6453 | 3.6604 | 3.1164 | 3.066 | 3.0454 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.1539 | 2.1509 | 3.0281 | 0.000109 | 0.001493 | 1.9426 | 2.0015 | 2.2346 | 0.6697 | 0.6585 | 0.7125 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0925 | 2.0979 | 1.7731 | 0.000166 | 0.001933 | 3.0025 | 2.9869 | 3.0594 | 1.7786 | 1.8108 | 1.5151 |
Prenol lipids | Triterpenoids | 1.8445 | 1.8457 | 1.4517 | 3.48E-05 | 0.000706 | 3.2031 | 3.2266 | 3.3186 | 2.3045 | 2.1851 | 2.2232 |
- | - | 1.3007 | 1.3024 | 1.1228 | 4.60E-06 | 0.000201 | 4.606 | 4.5772 | 4.5912 | 4.1138 | 4.0754 | 4.0784 |
Pyridines and derivatives | Hydropyridines | 1.3024 | 1.2825 | 1.3431 | 0.04999 | 0.1525 | 2.2709 | 2.3478 | 2.4048 | 1.3202 | 1.9816 | 1.9269 |
Benzopyrans | 1-benzopyrans | 1.3016 | 1.3002 | 1.2423 | 4.78E-05 | 0.000861 | 2.5889 | 2.5295 | 2.6044 | 2.0513 | 2.0652 | 2.0988 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.7331 | 2.7333 | 3.8747 | 1.94E-05 | 0.000479 | 3.091 | 2.838 | 3.0327 | 0.6956 | 0.8782 | 0.739 |
Pyridines and derivatives | Hydropyridines | 1.0683 | 1.0792 | 1.1829 | 0.03046 | 0.1017 | 2.5229 | 2.5638 | 2.7302 | 2.355 | 2.252 | 2.0007 |
Steroids and steroid derivatives | Pregnane steroids | 1.824 | 1.8213 | 1.8595 | 3.54E-05 | 0.000708 | 2.0618 | 2.1161 | 2.2148 | 1.1334 | 1.1201 | 1.1834 |
Prenol lipids | Retinoids | 2.5056 | 2.5028 | 8.6879 | 1.64E-05 | 0.000438 | 1.9498 | 2.1893 | 2.1589 | 0.2358 | 0.2298 | 0.2591 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.1374 | 1.1304 | 0.8434 | 0.03079 | 0.1027 | 2.3511 | 2.1949 | 2.5938 | 2.9147 | 2.8663 | 2.686 |
Prenol lipids | Triterpenoids | 1.0131 | 1.0056 | 0.9291 | 0.008124 | 0.03543 | 4.223 | 4.1691 | 4.3106 | 4.6447 | 4.5609 | 4.4659 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.2955 | 2.3037 | 2.6647 | 0.000493 | 0.004075 | 2.5054 | 2.553 | 2.6131 | 1.2602 | 0.7805 | 0.838 |
Fatty Acyls | Fatty acids and conjugates | 1.083 | 1.0786 | 0.9182 | 0.001071 | 0.00724 | 3.9437 | 3.9277 | 4.009 | 4.3661 | 4.3234 | 4.251 |
Prenol lipids | Terpene glycosides | 2.1922 | 2.1951 | 0.2725 | 0.000904 | 0.006305 | 0.3932 | 0.3805 | 0.8675 | 2.0387 | 1.9275 | 2.0546 |
Prenol lipids | Triterpenoids | 1.1057 | 1.0995 | 0.8672 | 0.01685 | 0.06335 | 2.5554 | 2.5212 | 2.7552 | 3.0885 | 3.0737 | 2.8704 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.8486 | 2.8472 | 3.6676 | 9.80E-08 | 2.90E-05 | 3.2724 | 3.2855 | 3.3278 | 0.8836 | 0.8711 | 0.9405 |
Metabolite | Significant | Regulate | KEGGCompound ID | Mode | CAS ID | M/Z | Retention time | Formula | Library ID | HMDB Superclass |
---|---|---|---|---|---|---|---|---|---|---|
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate | yes | up | – | neg | 80998-07-8 | 584.2476 | 3.824967 | C30H37NO8 | HMDB0062413 | Lipids and lipid-like molecules |
2-Hepteneoylglycine | yes | down | – | neg | - | 206.0815 | 4.118383 | C9H15NO3 | HMDB0094728 | Organic acids and derivatives |
Lucidenic acid N | yes | up | – | neg | 364622-33-3 | 495.2539 | 4.539633 | C27H40O6 | HMDB0038352 | Lipids and lipid-like molecules |
Neuromedin N | yes | up | C15868 | neg | 102577-25-3 | 654.3275 | 5.166483 | C32H51N5O7 | HMDB0013022 | Organic acids and derivatives |
Simvastatin | yes | up | – | neg | 79902-63-9 | 463.2665 | 5.389917 | C25H38O5 | HMDB0005007 | Organoheterocyclic compounds |
1-(beta-D-Glucopyranosyloxy)-3-octanone | yes | up | – | neg | 194919-40-9 | 341.1343 | 5.56715 | C14H26O7 | HMDB0031315 | Lipids and lipid-like molecules |
Homocapsaicin | yes | up | C20215 | neg | 58493-48-4 | 364.2116 | 6.375883 | C19H29NO3 | HMDB0036329 | Benzenoids |
3-trans-Caffeoyltormentic acid | yes | up | – | neg | 144604-16-0 | 671.3502 | 7.393667 | C39H54O8 | HMDB0040650 | Lipids and lipid-like molecules |
PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,1 2Z,15Z)) | yes | up | – | neg | - | 796.4245 | 5.059 | C42H66NO10P | HMDB0112496; LMGP03010441 | Lipids and lipid-like molecules |
Pubesenolide | yes | up | – | neg | 98569-64-3 | 493.2765 | 5.01 | C28H42O5 | HMDB0033728 | Lipids and lipid-like molecules |
Neoporrigenin B | yes | up | – | neg | 196607-74-6 | 481.2757 | 4.980767 | C27H42O5 | HMDB0032680 | Lipids and lipid-like molecules |
Ganoderic acid C2 | yes | up | – | neg | 98296-48-1 | 555.2682 | 4.95125 | C30H46O7 | HMDB0035304 | Lipids and lipid-like molecules |
Esculentoside E | yes | up | – | neg | 65649-36-7 | 649.356 | 4.597833 | C35H54O11 | HMDB0034635 | Lipids and lipid-like molecules |
Dihydrozeatin-9-N-glucoside-O-glucoside | yes | up | – | neg | - | 580.2053 | 4.386333 | C22H35N5O11 | HMDB0012212 | Lipids and lipid-like molecules |
Tyramine glucuronide | yes | up | C03033 | neg | 27972-85-6 | 294.0979 | 4.17725 | C14H19NO7 | HMDB0010328 | Organic oxygen compounds |
3-hydroxyhexanoyl carnitine | yes | up | – | neg | - | 334.1862 | 3.937833 | C14H27NO5 | HMDB0061633 | Lipids and lipid-like molecules |
Blasticidin S | yes | up | C02010 | neg | 2079-00-7 | 403.1829 | 3.862633 | C17H26N8O5 | HMDB0030452 | Organooxygen compounds |
Acetyl-DL-Leucine | yes | up | C02710 | neg | - | 172.0976 | 3.824967 | C8H15NO3 | HMDB0011756 | Organic acids and derivatives |
N-(1-Deoxy-1-fructosyl)histidine | yes | up | – | neg | 25020-13-7 | 338.0981 | 3.688683 | C12H19N3O7 | HMDB0037839 | Organic acids and derivatives |
PS(MonoMe(11,3)/MonoMe(9,5)) | yes | down | – | neg | - | 876.4386 | 3.669033 | C44H74NO12P | HMDB0061605 | Lipids and lipid-like molecules |
Ganosporelactone A | yes | down | – | neg | 138008-04-5 | 547.2438 | 3.610117 | C30H40O7 | HMDB0036406 | Lipids and lipid-like molecules |
Bilastine | yes | up | – | neg | 202189-78-4 | 498.2543 | 3.4824 | C28H37N3O3 | HMDB0240232 | Organoheterocyclic compounds |
Saponin E | yes | down | – | neg | 85191-73-7 | 817.4346 | 3.472767 | C42H68O14 | HMDB0035958 | Lipids and lipid-like molecules |
Digitoxin | yes | down | C06955 | neg | 71-63-6 | 785.4064 | 3.364417 | C41H64O13 | HMDB0015468; LMST01120018 | Lipids and lipid-like molecules |
Benzoquinoneacetic acid | yes | down | – | neg | 10275-07-7 | 165.0189 | 3.3453 | C8H6O4 | HMDB0002334 | Organic oxygen compounds |
Testosterone sulfate | yes | up | – | neg | 651-45-6 | 413.1664 | 3.287133 | C19H28O5S | LMST05020032; HMDB0002833 | Lipids and lipid-like molecules |
Isosakuranin | yes | up | – | neg | 491-69-0 | 447.1327 | 3.277517 | C22H24O10 | LMPK12140336; HMDB0029481 | Phenylpropanoids and polyketides |
Glycinoeclepin B | yes | up | – | neg | 103847-17-2 | 593.2555 | 3.10265 | C31H42O9 | HMDB0037035 | Lipids and lipid-like molecules |
3,4’,5-Trihydroxy-3’,7-dimethoxyflavanone | yes | down | – | neg | 37971-67-8 | 331.085 | 3.005333 | C17H16O7 | HMDB0037503 | Phenylpropanoids and polyketides |
CDP-DG(16:0/20:4(8Z,11Z,14Z,17Z)) | yes | down | – | neg | - | 982.4909 | 3.005333 | C48H81N3O15P2 | HMDB0006974; LMGP13010009 | Lipids and lipid-like molecules |
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside | yes | up | – | neg | 402593-54-8 | 365.1343 | 2.900617 | C16H26O7 | HMDB0039056 | Lipids and lipid-like molecules |
Alliospiroside D | yes | down | – | neg | 114317-58-7 | 775.3863 | 2.880733 | C39H62O14 | HMDB0030915 | Lipids and lipid-like molecules |
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] | yes | down | – | neg | 130466-30-7 | 575.3047 | 2.8711 | C27H46O10 | HMDB0040844 | Lipids and lipid-like molecules |
Methylprednisolone | yes | down | – | neg | 83-43-2 | 395.1809 | 2.790333 | C22H30O5 | HMDB0015094 | Lipids and lipid-like molecules |
Prolylhydroxyproline | yes | down | – | neg | 18684-24-7 | 273.1086 | 2.170683 | C10H16N2O4 | HMDB0006695; HMDB0029018 | Organic acids and derivatives |
Beta-D-3-Ribofuranosyluric acid | yes | down | C05513 | neg | 2124-54-1 | 299.0627 | 2.0088 | C10H12N4O7 | HMDB0029920 | Organoheterocyclic compounds |
Blumenol C glucoside | yes | up | – | neg | 62512-23-6 | 393.1867 | 1.4248 | C19H32O7 | HMDB0040668 | Lipids and lipid-like molecules |
N-(1-Deoxy-1-fructosyl)isoleucine | yes | up | – | neg | 87304-79-8 | 292.1396 | 1.321317 | C12H23NO7 | HMDB0039780 | Organic acids and derivatives |
L-4-Hydroxyglutamate semialdehyde | yes | up | C05938 | neg | - | 128.0352 | 0.842117 | C5H9NO4 | HMDB0006556 | Organic acids and derivatives |
Neuraminic acid | yes | down | C06469 | neg | 114-04-5 | 266.0873 | 0.690617 | C9H17NO8 | HMDB0000830 | Organic oxygen compounds |
HMDB Class | HMDB Subclass | VIP_pred_ OPLS-DA | VIP_PLS-DA | FC(D_Lp/D) | P_value | FDR | D-Lp1_1 | D-Lp1_2 | D-Lp1_3 | D_1 | D_2 | D_3 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Prenol lipids | Diterpenoids | 1.4643 | 1.4619 | 1.3326 | 0.000529 | 0.004261 | 2.5539 | 2.4917 | 2.6945 | 1.9232 | 1.9091 | 1.9763 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.4209 | 1.4174 | 0.7634 | 9.60E-05 | 0.001387 | 1.9924 | 1.8785 | 1.9291 | 2.57 | 2.5094 | 2.5164 |
Prenol lipids | Triterpenoids | 1.6388 | 1.6405 | 1.4966 | 0.000135 | 0.001703 | 2.3381 | 2.4699 | 2.4516 | 1.6916 | 1.5852 | 1.5735 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.1004 | 2.0996 | 3.2233 | 1.62E-05 | 0.000436 | 1.9077 | 1.8016 | 1.9764 | 0.578 | 0.5675 | 0.6181 |
Lactones | Delta valerolactones | 1.455 | 1.4593 | 1.4331 | 0.000433 | 0.003715 | 2.1423 | 2.0349 | 2.1852 | 1.5246 | 1.5158 | 1.401 |
Fatty Acyls | Fatty acyl glycosides | 1.4073 | 1.412 | 1.6109 | 0.00037 | 0.003366 | 1.6446 | 1.4872 | 1.6031 | 1.0254 | 0.9778 | 0.9357 |
Benzene and substituted derivatives | Phenols and derivatives | 2.1982 | 2.2078 | 13.5415 | 0.000469 | 0.003903 | 1.8003 | 1.5042 | 1.4442 | 0.2895 | 0.0245 | 0.0367 |
Prenol lipids | Triterpenoids | 1.4254 | 1.4156 | 1.5181 | 0.002405 | 0.01325 | 1.7878 | 1.7775 | 1.8599 | 1.02 | 1.2552 | 1.2987 |
Glycerophospholipids | Glycerophosphoserines | 1.9715 | 1.9705 | 2.4226 | 1.19E-06 | 0.000104 | 1.9633 | 1.924 | 1.9809 | 0.7962 | 0.7842 | 0.8417 |
Steroids and steroid derivatives | Steroid lactones | 2.6952 | 2.7014 | 13.8826 | 8.65E-05 | 0.001302 | 2.3153 | 2.305 | 2.4063 | 0.4284 | 0.0103 | 0.0675 |
Steroids and steroid derivatives | Steroidal glycosides | 1.671 | 1.6688 | 1.4031 | 1.95E-05 | 0.000479 | 2.8433 | 2.8501 | 2.9323 | 2.0361 | 2.0219 | 2.0893 |
Prenol lipids | Triterpenoids | 1.0168 | 1.0158 | 1.1689 | 0.004287 | 0.02085 | 2.2285 | 2.1625 | 2.3128 | 1.8728 | 1.9799 | 1.884 |
Prenol lipids | Triterpenoids | 1.3948 | 1.3936 | 2.1993 | 0.01112 | 0.04515 | 0.9617 | 1.1297 | 1.3647 | 0.4995 | 0.67 | 0.4018 |
Fatty Acyls | Fatty acyl glycosides | 2.886 | 2.8852 | 1197471 | 2.89E-07 | 4.82E-05 | 2.4131 | 2.4388 | 2.5331 | 0 | 0 | 0 |
Organooxygen compounds | Carbohydrates and carbohydrate conjugates | 1.4016 | 1.3934 | 1.3821 | 0.001126 | 0.007448 | 2.1231 | 2.1737 | 2.1059 | 1.4223 | 1.5538 | 1.6562 |
Fatty Acyls | Fatty acid esters | 1.4319 | 1.434 | 1.9226 | 0.005216 | 0.02438 | 1.553 | 1.3166 | 1.1678 | 0.643 | 0.7027 | 0.7548 |
Carbohydrates and carbohydrate conjugates | Sugar acids and derivatives | 2.3564 | 2.3564 | 2.0505 | 1.43E-06 | 0.000114 | 3.1634 | 3.1813 | 3.2749 | 1.5853 | 1.5573 | 1.5484 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.7136 | 1.7158 | 1.4545 | 5.13E-05 | 0.000911 | 2.7937 | 2.7455 | 2.8619 | 1.9504 | 1.9661 | 1.8586 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.6615 | 1.6596 | 1.5237 | 2.72E-05 | 0.00059 | 2.3603 | 2.3325 | 2.4396 | 1.5471 | 1.5331 | 1.5993 |
Glycerophospholipids | Glycerophosphoserines | 1.7314 | 1.7307 | 0.7391 | 0.000448 | 0.003801 | 2.4338 | 2.5388 | 2.6877 | 3.4979 | 3.495 | 3.3695 |
Steroids and steroid derivatives | Steroid lactones | 1.0779 | 1.0751 | 0.8818 | 0.000322 | 0.003079 | 2.5717 | 2.5633 | 2.6296 | 2.9746 | 2.93 | 2.9002 |
Benzimidazoles | - | 1.51 | 1.5066 | 1.4619 | 0.000159 | 0.001892 | 2.0717 | 2.1399 | 2.2266 | 1.4555 | 1.4417 | 1.5074 |
Prenol lipids | Terpene glycosides | 1.2408 | 1.2348 | 0.884 | 0.003464 | 0.01771 | 3.5561 | 3.5715 | 3.6866 | 4.1567 | 4.1277 | 3.9504 |
Steroids and steroid derivatives | Steroid lactones | 1.4548 | 1.4556 | 0.6764 | 0.000221 | 0.002344 | 1.3395 | 1.3577 | 1.2773 | 1.977 | 1.876 | 2.0235 |
Organooxygen compounds | Carbonyl compounds | 1.3285 | 1.3175 | 0.7763 | 0.02584 | 0.08993 | 2.3755 | 1.8591 | 1.9169 | 2.7421 | 2.5801 | 2.6035 |
Steroids and steroid derivatives | Sulfated steroids | 1.9307 | 1.929 | 2.17 | 1.79E-05 | 0.00046 | 2.0267 | 1.9872 | 2.1286 | 0.9321 | 0.9195 | 0.9798 |
Flavonoids | Flavonoid glycosides | 1.8457 | 1.8499 | 1.6189 | 0.001425 | 0.00892 | 2.6704 | 2.7776 | 2.7436 | 1.6956 | 1.9058 | 1.4584 |
Prenol lipids | Sesquiterpenoids | 2.4735 | 2.4709 | 4.3932 | 9.77E-06 | 0.000315 | 2.2342 | 2.3639 | 2.4293 | 0.4865 | 0.5895 | 0.5234 |
Flavonoids | O-methylated flavonoids | 1.4637 | 1.4663 | 0.6884 | 0.002065 | 0.01166 | 1.5929 | 1.4174 | 1.3629 | 1.9946 | 2.1827 | 2.1764 |
Glycerophospholipids | CDP-glycerols | 1.2999 | 1.2964 | 0.8995 | 0.000659 | 0.004948 | 4.5024 | 4.5324 | 4.6071 | 5.1062 | 5.0879 | 4.9699 |
Prenol lipids | Terpene glycosides | 2.0815 | 2.0857 | 1.878 | 0.000252 | 0.002545 | 2.7043 | 2.7781 | 2.8783 | 1.6668 | 1.3602 | 1.4254 |
Steroids and steroid derivatives | Steroidal glycosides | 1.4143 | 1.4088 | 0.7734 | 0.006459 | 0.02927 | 2.0915 | 2.0064 | 2.3444 | 2.8794 | 2.7913 | 2.656 |
Fatty Acyls | Fatty acyl glycosides | 1.5405 | 1.5371 | 0.8351 | 0.000823 | 0.005881 | 3.5403 | 3.5937 | 3.7266 | 4.4044 | 4.3773 | 4.2238 |
Steroids and steroid derivatives | Hydroxysteroids | 2.4689 | 2.4661 | 0.1791 | 1.39E-06 | 0.000114 | 0.4451 | 0.3498 | 0.3826 | 2.2438 | 2.184 | 2.1479 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.9978 | 2.004 | 0.4076 | 0.007823 | 0.03439 | 0.4302 | 0.895 | 1.3149 | 2.2082 | 2.1923 | 2.0758 |
Imidazopyrimidines | Purines and purine derivatives | 2.4684 | 2.4687 | 0.4457 | 0.001708 | 0.01019 | 1.4209 | 1.1131 | 1.9636 | 3.3853 | 3.3751 | 3.33 |
Fatty Acyls | Fatty acyl glycosides | 1.1048 | 1.104 | 1.2195 | 0.001114 | 0.007399 | 2.0926 | 2.0985 | 1.9777 | 1.6732 | 1.6591 | 1.7258 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.2313 | 1.2259 | 1.1846 | 0.002629 | 0.01421 | 2.8518 | 3.0778 | 3.0018 | 2.5004 | 2.4861 | 2.5539 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.7671 | 1.764 | 1.5088 | 0.002259 | 0.01259 | 2.6927 | 2.7827 | 3.0377 | 1.7889 | 2.0633 | 1.7907 |
Organooxygen compounds | Carbohydrates and carbohydrate conjugates | 1.3763 | 1.3707 | 0.7939 | 0.001492 | 0.009202 | 2.1582 | 2.284 | 2.1911 | 2.867 | 2.8274 | 2.6593 |
Metabolite | Significant | Regulate | KEGGCompound ID | Mode | CAS ID | M/Z | Retention time | Formula | Library ID | HMDB Superclass |
---|---|---|---|---|---|---|---|---|---|---|
Dihydrodigoxin | yes | up | – | pos | 09-10-5297 | 824.4849 | 3.619167 | C41H66O14 | HMDB0041879 | Lipids and lipid-like molecules |
Glutaminyl-Proline | yes | down | – | pos | - | 244.129 | 0.801833 | C10H17N3O4 | HMDB0028805 | Organic acids and derivatives |
(R)-(+)-2-Pyrrolidone-5-carboxylic acid | yes | up | C02237 | pos | - | 130.0494 | 1.048317 | C5H7NO3 | HMDB0060262; HMDB0000805 | Organic acids and derivatives |
N-(1-Deoxy-1-fructosyl)leucine | yes | up | – | pos | 34393-18-5 | 294.1546 | 1.2893 | C12H23NO7 | HMDB0037840 | Organic acids and derivatives |
2-Hydroxycinnamic acid | yes | down | C01772 | pos | 583-17-5 | 165.0543 | 0.822833 | C9H8O3 | HMDB0134028; HMDB0062655; HMDB0002641 | Phenylpropanoids and polyketides |
Nummularine A | yes | up | C10011 | pos | 53947-95-8 | 648.3797 | 3.39985 | C36H49N5O6 | HMDB0029336 | Organic acids and derivatives |
PE(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z, 13Z,16Z,19Z)) | yes | up | – | pos | - | 784.4895 | 3.671333 | C45H70NO8P | HMDB0009210; LMGP02010768 | Lipids and lipid-like molecules |
N-(1-Deoxy-1-fructosyl)phenylalanine | yes | up | – | pos | 87251-83-0 | 328.14 | 2.131817 | C15H21NO7 | HMDB0037846 | Organic acids and derivatives |
PG(18:1(9Z)/0:0) | yes | up | – | pos | - | 533.2836 | 9.961467 | C24H47O9P | LMGP04050006 | - |
Tyrosyl-Valine | yes | down | – | pos | - | 263.1389 | 3.036867 | C14H20N2O4 | HMDB0029118 | Organic acids and derivatives |
DL-o-Tyrosine | yes | down | – | pos | - | 182.0807 | 1.109483 | C9H11NO3 | HMDB0006050 | Organic acids and derivatives |
Lysyl-Proline | yes | up | – | pos | - | 226.1549 | 1.17065 | C11H21N3O3 | HMDB0028959 | Organic acids and derivatives |
Hydroxyprolyl-Alanine | yes | up | – | pos | - | 185.0912 | 1.191133 | C8H14N2O4 | HMDB0028856 | Organic acids and derivatives |
3-[(3-Methylbutyl)nitrosoamino]-2-butanone | yes | up | – | pos | 71016-15-4 | 151.1225 | 1.817767 | C9H18N2O2 | HMDB0033553 | Organooxygen compounds |
Methionyl-Hydroxyproline | yes | up | – | pos | - | 245.0955 | 2.0884 | C10H18N2O4S | HMDB0028974 | Organic acids and derivatives |
Prolyl-Alanine | yes | up | – | pos | - | 169.0966 | 2.126433 | C8H14N2O3 | HMDB0029010 | Organic acids and derivatives |
1,4’-Bipiperidine-1’-carboxylic acid | yes | up | C16836 | pos | - | 195.1489 | 2.446067 | C11H20N2O2 | HMDB0060336 | Organoheterocyclic compounds |
Linamarin | yes | down | C01594 | pos | 554-35-8 | 280.1375 | 2.780217 | C10H17NO6 | HMDB0005008; HMDB0033699 | Organoheterocyclic compounds |
Isoleucyl-Arginine | yes | up | – | pos | - | 270.1922 | 2.831383 | C12H25N5O3 | HMDB0028901 | Organic acids and derivatives |
Prednisone | yes | up | C07370 | pos | 02-03-1953 | 422.192 | 3.38985 | C21H26O5 | LMST02030180; HMDB0014773 | Lipids and lipid-like molecules |
7,8-Dihydrovomifoliol9-[apiosyl-(1->6)-glucoside] | yes | up | – | pos | 177261-70-0 | 562.289 | 3.5565 | C24H40O12 | HMDB0029771 | Lipids and lipid-like molecules |
Permetin A | yes | up | – | pos | 71888-70-5 | 562.3438 | 3.6925 | C54H92N12O12 | HMDB0030527 | Organic acids and derivatives |
Trigoneoside XIIIa | yes | up | – | pos | 290348-13-9 | 614.3097 | 3.7445 | C57H94O28 | HMDB0038313 | Lipids and lipid-like molecules |
Phenylalanyl-Gamma-glutamate | yes | up | – | pos | - | 316.1288 | 3.765333 | C14H19N3O4 | HMDB0029009 | Organic acids and derivatives |
Ganglioside GM3 (d18:0/14:0) | yes | up | – | pos | - | 575.3512 | 3.899983 | C55H102N2O21 | HMDB0011914 | Lipids and lipid-like molecules |
CL(8:0/18:2(9Z,11Z)/18:2(9Z,11Z)/18:2 (9Z,11Z)) | yes | up | – | pos | - | 679.4163 | 3.984317 | C71H126O17P2 | HMDB0123884 | Lipids and lipid-like molecules |
Amaranthussaponin II | yes | up | – | pos | 139742-10-2 | 497.2374 | 4.1308 | C48H74O20 | HMDB0041352 | Lipids and lipid-like molecules |
Dimethyl 3-methoxy-4-oxo-5-(8,11,14- pentadecatrienyl)-2-hexenedioate | yes | up | – | pos | - | 904.5123 | 4.622617 | C24H36O6 | HMDB0032099 | Organic acids and derivatives |
PA(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)) | yes | down | – | pos | - | 874.6345 | 4.673767 | C49H85O8P | HMDB0115375 | Lipids and lipid-like molecules |
Gibberellin A88 | yes | up | – | pos | 146959-87-7 | 394.1645 | 5.571217 | C19H22O5 | HMDB0039240 | Lipids and lipid-like molecules |
Ovalicin | yes | up | C09674 | pos | 19683-98-8 | 360.1803 | 5.671717 | C16H24O5 | HMDB0038120 | Organooxygen compounds |
PE(17:1(9Z)/0:0) | yes | down | – | pos | - | 466.2922 | 8.06525 | C22H44NO7P | LMGP02050008 | - |
CL(18:0/22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,1 2Z)/22:5(4Z,7Z,10Z,13Z,16Z)) | yes | up | – | pos | - | 788.5175 | 8.1769 | C89H150O17P2 | HMDB0057295 | Lipids and lipid-like molecules |
Cyclic 6-Hydroxymelatonin | yes | up | – | pos | - | 211.0871 | 5.631383 | C13H14N2O3 | HMDB0060810 | Organoheterocyclic compounds |
Phenylacetic acid | yes | up | C07086 | pos | 103-82-2 | 314.1391 | 5.631383 | C8H8O2 | HMDB0000209 | Benzenoids |
Ganglioside GD1a (d18:0/25:0) | yes | up | – | pos | - | 991.0432 | 4.878433 | C92H165N3O39 | HMDB0011789 | Lipids and lipid-like molecules |
Tragopogonsaponin L | yes | up | – | pos | - | 897.5081 | 4.694433 | C50H74O15 | HMDB0037926 | Lipids and lipid-like molecules |
Quinquenoside II | yes | down | – | pos | 208764-52-7 | 628.3416 | 4.48995 | C62H104O24 | HMDB0032815 | Lipids and lipid-like molecules |
Ganglioside GM2 (d18:0/24:0) | yes | up | – | pos | - | 745.4557 | 4.05865 | C74H134N2O26 | HMDB0011904 | Lipids and lipid-like molecules |
Simonin IV | yes | up | – | pos | 151310-53-1 | 672.4087 | 3.84815 | C68H120O24 | HMDB0029977 | Organic oxygen compounds |
L-Pyridosine | yes | up | – | pos | 31489-08-4 | 277.118 | 3.682333 | C12H18N2O4 | HMDB0029443 | Organic acids and derivatives |
Capsianside B | yes | down | – | pos | 121924-07-0 | 783.4093 | 3.661333 | C76H124O33 | HMDB0030733 | Lipids and lipid-like molecules |
HMDB Class | HMDB Subclass | VIP_pred_ OPLS-DA | VIP_PLS-DA | FC(D_Lf/D) | P_value | FDR | D-Lf_1 | D-Lf_2 | D-Lf_3 | D_1 | D_2 | D_3 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Steroids and steroid derivatives | Steroid lactones | 1.5687 | 1.5618 | 1.2886 | 3.85E-05 | 0.000555 | 4.448 | 4.525 | 4.4879 | 3.5544 | 3.4939 | 3.3975 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.6562 | 1.6563 | 0.5956 | 0.000592 | 0.004155 | 1.6192 | 1.5408 | 1.9081 | 2.8805 | 2.8529 | 2.7739 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.4187 | 1.4088 | 1.3467 | 0.000186 | 0.001751 | 3.2306 | 3.1083 | 3.252 | 2.4339 | 2.398 | 2.2914 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.7862 | 1.7781 | 1.4343 | 3.22E-06 | 9.16E-05 | 4.241 | 4.2991 | 4.3197 | 2.9601 | 3.041 | 2.9656 |
Cinnamic acids and derivatives | Hydroxycinnamic acids and derivatives | 1.3972 | 1.3955 | 0.7454 | 0.000184 | 0.001746 | 2.4597 | 2.2724 | 2.3577 | 3.1903 | 3.2045 | 3.1166 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0635 | 2.0547 | 1.5602 | 1.58E-06 | 5.78E-05 | 4.7965 | 4.8367 | 4.8392 | 3.1501 | 3.102 | 3.0239 |
Glycerophospholipids | Glycerophosphoethanolamines | 1.9462 | 1.9389 | 1.547 | 5.41E-07 | 2.81E-05 | 4.3207 | 4.3991 | 4.3553 | 2.7988 | 2.8447 | 2.8068 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.491 | 1.4827 | 1.2528 | 0.000186 | 0.001751 | 4.4986 | 4.5544 | 4.4896 | 3.6657 | 3.6712 | 3.4717 |
- | - | 1.0575 | 1.054 | 1.1827 | 0.000746 | 0.004947 | 3.0061 | 3.0357 | 3.0085 | 2.649 | 2.5098 | 2.494 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.6757 | 1.6695 | 0.7487 | 3.98E-05 | 0.000566 | 3.3482 | 3.5118 | 3.3914 | 4.6152 | 4.5707 | 4.5052 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.332 | 1.3341 | 0.7989 | 0.000831 | 0.005389 | 3.0124 | 2.8239 | 3.0637 | 3.7319 | 3.7701 | 3.6388 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.9358 | 1.927 | 2.1696 | 3.12E-06 | 8.96E-05 | 2.7768 | 2.7987 | 2.9067 | 1.3044 | 1.3171 | 1.2886 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.82 | 1.8132 | 2.1554 | 0.000474 | 0.00353 | 2.6488 | 2.3351 | 2.6725 | 1.0764 | 1.1525 | 1.3231 |
Carbonyl compounds | Ketones | 2.5453 | 2.5355 | 601.1837 | 7.30E-07 | 3.34E-05 | 2.549 | 2.6556 | 2.7177 | 0.0044 | 0.0045 | 0.0042 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.8893 | 1.8717 | 3.5841 | 0.003625 | 0.01749 | 2.2559 | 2.0626 | 1.9687 | 0.3572 | 1.0492 | 0.3479 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.9648 | 1.9585 | 1.9186 | 0.000927 | 0.005817 | 3.2751 | 3.4267 | 3.4047 | 2.111 | 1.5796 | 1.5779 |
Piperidines | Piperidinecarboxylic acids and derivatives | 1.2435 | 1.2369 | 1.2858 | 0.000177 | 0.001701 | 2.7749 | 2.8453 | 2.9352 | 2.2188 | 2.2321 | 2.2023 |
Benzimidazoles | Sulfinylbenzimidazoles | 1.8916 | 1.8853 | 0.5689 | 0.000218 | 0.001959 | 1.7524 | 2.1306 | 1.9412 | 3.4391 | 3.4591 | 3.3386 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.9816 | 1.9759 | 2.9457 | 7.18E-06 | 0.000159 | 2.4134 | 2.5247 | 2.3441 | 0.8248 | 0.8362 | 0.8107 |
Steroids and steroid derivatives | Hydroxysteroids | 2.2282 | 2.2189 | 2.9649 | 8.95E-08 | 8.26E-06 | 3.0301 | 3.0179 | 3.0858 | 1.0276 | 1.0397 | 1.0125 |
Fatty Acyls | Fatty acyl glycosides | 1.8876 | 1.8806 | 2.4567 | 0.000153 | 0.001534 | 2.2604 | 2.5673 | 2.5807 | 1.0058 | 1.0179 | 0.9908 |
Peptidomimetics | Depsipeptides | 1.2467 | 1.2419 | 1.2009 | 1.68E-06 | 6.02E-05 | 3.7694 | 3.8073 | 3.7758 | 3.1525 | 3.1658 | 3.1358 |
Steroids and steroid derivatives | Steroidal glycosides | 1.2317 | 1.2284 | 1.2278 | 0.000898 | 0.005673 | 3.339 | 3.5031 | 3.4088 | 2.8844 | 2.762 | 2.7026 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.2083 | 2.1883 | 2.5535 | 0.001667 | 0.009325 | 3.3302 | 3.3134 | 3.375 | 1.0467 | 1.8466 | 1.0316 |
Sphingolipids | Glycosphingolipids | 1.006 | 0.9998 | 1.1405 | 8.31E-05 | 0.000975 | 3.3233 | 3.3179 | 3.3919 | 2.9327 | 2.946 | 2.9161 |
Glycerophospholipids | Glycerophosphoglycerophosphoglycerols | 2.5453 | 2.5355 | 2.9657 | 2.00E-09 | 9.85E-07 | 3.9593 | 3.9797 | 3.9841 | 1.341 | 1.3537 | 1.3251 |
Prenol lipids | Terpene glycosides | 1.2458 | 1.2401 | 1.2414 | 8.39E-06 | 0.000178 | 3.2126 | 3.2564 | 3.2809 | 2.6192 | 2.6325 | 2.6026 |
Keto acids and derivatives | Beta-keto acids and derivatives | 1.1605 | 1.153 | 1.2624 | 0.01026 | 0.04007 | 3.0514 | 2.614 | 2.864 | 2.2065 | 2.2943 | 2.2567 |
Glycerophospholipids | Glycerophosphates | 1.2621 | 1.2507 | 0.5382 | 0.03404 | 0.1045 | 0.9068 | 0.7412 | 1.0035 | 1.9788 | 1.21 | 1.737 |
Prenol lipids | Terpene lactones | 1.7262 | 1.7316 | 2.799 | 0.00218 | 0.01156 | 2.032 | 1.9106 | 1.9972 | 0.784 | 0.3682 | 0.97 |
Carbonyl compounds | Ketones | 2.151 | 2.1384 | 4.6558 | 1.49E-05 | 0.000278 | 2.4225 | 2.304 | 2.4556 | 0.4961 | 0.6241 | 0.4223 |
- | - | 1.3493 | 1.3236 | 0.3648 | 0.04196 | 0.1232 | 0.268 | 0.9984 | 0.2263 | 1.2715 | 1.1578 | 1.6637 |
Glycerophospholipids | Glycerophosphoglycerophosphoglycerols | 1.0107 | 1.0047 | 1.2549 | 0.04237 | 0.1242 | 2.707 | 2.1284 | 2.4599 | 1.9393 | 1.9525 | 1.9228 |
Indoles and derivatives | Pyrroloindoles | 1.7086 | 1.7091 | 8.7039 | 0.004103 | 0.01943 | 1.6261 | 1.1097 | 1.5138 | 0.0196 | 0.0202 | 0.4486 |
Benzene and substituted derivatives | - | 1.7705 | 1.7589 | 10.6608 | 0.0023 | 0.01209 | 1.6909 | 1.0757 | 1.589 | 0.1364 | 0.1401 | 0.132 |
Sphingolipids | Glycosphingolipids | 1.5333 | 1.5243 | 1.4793 | 0.00054 | 0.003871 | 2.8863 | 3.0328 | 3.0731 | 1.8937 | 2.1623 | 2.0231 |
Prenol lipids | Triterpenoids | 1.1136 | 1.1064 | 1.1416 | 0.001618 | 0.009134 | 4.0877 | 4.1938 | 4.2681 | 3.5863 | 3.7387 | 3.6678 |
Prenol lipids | Triterpenoids | 1.1483 | 1.1454 | 0.863 | 0.002665 | 0.01366 | 3.4274 | 3.6163 | 3.5408 | 3.9682 | 4.1866 | 4.1103 |
Sphingolipids | Glycosphingolipids | 2.629 | 2.6193 | 3.3131 | 1.46E-06 | 5.45E-05 | 4.0024 | 4.0516 | 4.0407 | 1.3379 | 1.1687 | 1.145 |
Organooxygen compounds | Carbohydrates and carbohydrate conjugates | 2.8747 | 2.865 | 4.0731 | 6.38E-07 | 3.14E-05 | 4.4283 | 4.4682 | 4.4823 | 0.9906 | 1.0998 | 1.1934 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.5222 | 1.5149 | 1.4482 | 1.89E-05 | 0.000331 | 2.9869 | 3.0407 | 3.121 | 2.1066 | 2.1199 | 2.0901 |
Fatty Acyls | Fatty acyl glycosides | 1.4321 | 1.4292 | 0.7747 | 0.00029 | 0.002416 | 2.8067 | 2.9978 | 2.9214 | 3.8132 | 3.7849 | 3.6667 |
Metabolite | Significant | Regulate | KEGGCompound ID | Mode | CAS ID | M/Z | Retention time | Formula | Library ID | HMDB Superclass |
---|---|---|---|---|---|---|---|---|---|---|
Glutamylisoleucine | yes | up | – | pos | 5879-22-1 | 243.1336 | 3.5455 | C11H20N2O5 | HMDB0028822 | Organic acids and derivatives |
L-phenylalanyl-L-hydroxyproline | yes | up | – | pos | - | 261.1231 | 3.473183 | C14H18N2O4 | HMDB0011176 | Organic acids and derivatives |
Schizonepetoside E | yes | up | C17638 | pos | - | 349.1846 | 3.462517 | C16H28O8 | - | - |
Normetanephrine | yes | down | C05589 | pos | 97-31-4 | 225.1229 | 3.316683 | C9H13NO3 | HMDB0000819 | Benzenoids |
Methionyl-Proline | yes | up | – | pos | - | 229.1001 | 3.27585 | C10H18N2O3S | HMDB0028981 | Organic acids and derivatives |
Isoleucyl-Hydroxyproline | yes | up | – | pos | - | 227.1386 | 3.27585 | C11H20N2O4 | HMDB0028908 | Organic acids and derivatives |
Mabioside C | yes | down | – | pos | 156980-54-0 | 856.4407 | 3.24535 | C42H64O14 | HMDB0040653 | Lipids and lipid-like molecules |
Vinaginsenoside R1 | yes | up | – | pos | 156980-41-5 | 433.2516 | 3.172367 | C44H74O15 | HMDB0034624 | Lipids and lipid-like molecules |
Mocimycin | yes | up | – | pos | 50935-71-2 | 819.4104 | 3.088367 | C43H60N2O12 | HMDB0030465 | Organooxygen compounds |
54-Deoxyciguatoxin | yes | up | – | pos | 139341-09-6 | 559.2915 | 3.088367 | C60H86O18 | HMDB0029781 | Phenylpropanoids and polyketides |
Hoduloside X | yes | up | – | pos | 154971-14-9 | 547.2984 | 3.0677 | C53H88O23 | HMDB0040662 | Lipids and lipid-like molecules |
Kinetensin 4-7 | yes | up | – | pos | 138482-56-1 | 604.3166 | 2.841383 | C26H37N9O6 | HMDB0012986 | Organic acids and derivatives |
Tyrosyl-Proline | yes | down | – | pos | - | 557.2608 | 2.780217 | C14H18N2O4 | HMDB0029113 | Organic acids and derivatives |
Hydroxyprolyl-Proline | yes | up | – | pos | - | 211.1072 | 1.919267 | C10H16N2O4 | HMDB0028871 | Organic acids and derivatives |
Gamma-Glutamylarginine | yes | up | – | pos | 31106-03-3 | 286.1512 | 1.8381 | C11H21N5O5 | HMDB0029143 | Organic acids and derivatives |
L-Proline | yes | down | C00148 | pos | 147-85-3 | 116.0703 | 1.807933 | C5H9NO2 | HMDB0000162 | Organic acids and derivatives |
Pyridinoline | yes | down | – | pos | 63800-01-1 | 429.1981 | 1.3408 | C18H28N4O8 | HMDB0000851 | Organic acids and derivatives |
L-Isoleucine | yes | down | C00407 | pos | 73-32-5 | 132.1016 | 1.2998 | C6H13NO2 | HMDB0000172; HMDB0000557 | Organic acids and derivatives |
Glutamylalanine | yes | up | – | pos | 21064-18-6 | 201.0861 | 1.258967 | C8H14N2O5 | HMDB0003764 | Organic acids and derivatives |
2-Phenylacetamide | yes | down | C02505 | pos | 103-81-1 | 136.0756 | 1.12015 | C8H9NO | HMDB0010715 | Benzenoids |
N-Acetyl-L-glutamic acid | yes | up | C00624 | pos | - | 190.0706 | 1.109483 | C7H11NO5 | HMDB0001138 | Organic acids and derivatives |
N-Benzylformamide | yes | down | C15561 | pos | - | 136.0755 | 0.833167 | C8H9NO | - | - |
2-amino-6-hydroxyhexanoic acid | yes | up | – | pos | - | 148.0963 | 0.833167 | C6H13NO3 | HMDB0142963 | Organic acids and derivatives |
Rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all- trans-retinyl acetate | yes | down | – | pos | - | 559.2347 | 0.811833 | C28H40O9 | HMDB0060141 | Lipids and lipid-like molecules |
Hydroxyprolyl-Hydroxyproline | yes | down | – | pos | - | 245.1132 | 0.811833 | C10H16N2O5 | HMDB0028864 | Organic acids and derivatives |
Vignatic acid A | yes | up | – | neg | 181485-19-8 | 552.2672 | 3.669033 | C30H39N3O7 | HMDB0033599 | Organic acids and derivatives |
Pyroglutamylvaline | yes | up | – | neg | 21282-10-0 | 227.1032 | 3.10265 | C10H16N2O4 | HMDB0094651 | Organic acids and derivatives |
Ganoderenic acid D | yes | up | – | neg | 100665-43-8 | 557.2579 | 3.834317 | C30H40O7 | HMDB0036059 | Lipids and lipid-like molecules |
D-(+)-3-Phenyllactic acid | yes | up | – | neg | - | 165.056 | 3.985167 | C9H10O3 | - | - |
Austalide B | yes | up | – | neg | 81543-02-4 | 473.2039 | 4.85575 | C26H34O8 | HMDB0030004 | Organoheterocyclic compounds |
Pyroglutamic acid | yes | up | C01879; C02237 | neg | 98-79-3 | 128.035 | 1.065783 | C5H7NO3 | HMDB0000267; HMDB0060262; HMDB0000805 | Organic acids and derivatives |
4-Oxo-13-cis-retinoate | yes | up | – | neg | - | 349.1607 | 1.851983 | C20H26O3 | HMDB0012789 | Lipids and lipid-like molecules |
Suxibuzone | yes | up | – | neg | 27470-51-5 | 473.151 | 2.4556 | C24H26N2O6 | HMDB0042019 | Lipids and lipid-like molecules |
Glaucarubolone15-O-beta-D-glucopyranoside | yes | up | – | neg | 89202-76-6 | 537.1949 | 2.7704 | C26H36O13 | HMDB0035036 | Lipids and lipid-like molecules |
Gamma-Glutamylphenylalanine | yes | up | – | neg | 7432-24-8 | 293.1145 | 3.131967 | C14H18N2O5 | HMDB0000594 | Organic acids and derivatives |
2-Isopropylmalic acid | yes | down | C02504 | neg | 3237-44-3 | 175.0609 | 3.238817 | C7H12O5 | HMDB0000402 | Lipids and lipid-like molecules |
Licoricesaponin K2 | yes | down | – | neg | - | 803.3805 | 3.248317 | C42H62O16 | HMDB0039250 | Lipids and lipid-like molecules |
Mevalonolactone | yes | down | – | neg | 503-48-0 | 129.056 | 3.502 | C6H10O3 | HMDB0006024 | Organoheterocyclic compounds |
Hoduloside VIII | yes | down | – | neg | 154971-12-7 | 951.469 | 3.53145 | C46H76O18 | HMDB0040660 | Lipids and lipid-like molecules |
4-Hydroxybenzaldehyde | yes | down | C00633 | neg | 123-08-0 | 121.0296 | 3.61965 | C7H6O2 | HMDB0011718 | Organic oxygen compounds |
Gamma-Glutamyltryptophan | yes | up | – | neg | 66471-20-3 | 314.114 | 3.786417 | C16H19N3O5 | HMDB0029160 | Organic acids and derivatives |
HMDB Class | HMDB Subclass | VIP_pred_ OPLS-DA | VIP_PLS-DA | FC(D_Lf/D) | P_value | FDR | D-Lf_1 | D-Lf_2 | D-Lf_3 | D_1 | D_2 | D_3 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.2819 | 2.2778 | 2.4166 | 0.000194 | 0.001799 | 3.6565 | 3.6882 | 3.6522 | 1.2293 | 1.5294 | 1.7938 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.9354 | 1.9393 | 2.1095 | 0.001225 | 0.007272 | 3.0347 | 2.9465 | 3.0376 | 1.3064 | 1.17 | 1.7998 |
- | - | 1.6865 | 1.6803 | 2.1041 | 0.000101 | 0.001126 | 2.0748 | 2.3059 | 2.2924 | 1.0582 | 1.0704 | 1.0431 |
Phenols | Methoxyphenols | 1.0815 | 1.0793 | 0.818 | 0.001876 | 0.0102 | 2.3509 | 2.1233 | 2.2009 | 2.7169 | 2.7015 | 2.741 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.042 | 2.0353 | 2.4697 | 1.77E-06 | 6.21E-05 | 2.8332 | 2.879 | 2.8532 | 1.2281 | 1.1035 | 1.1356 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0311 | 2.0497 | 2.4485 | 0.01324 | 0.04935 | 3.2063 | 3.1757 | 3.1828 | 0.9466 | 0.774 | 2.1856 |
Prenol lipids | Terpene glycosides | 1.2174 | 1.2164 | 0.8661 | 0.000531 | 0.003834 | 3.9061 | 4.0412 | 4.0089 | 4.6603 | 4.6302 | 4.5129 |
Prenol lipids | Terpene glycosides | 1.4252 | 1.4169 | 1.4449 | 0.007109 | 0.03019 | 2.7294 | 2.9819 | 2.9098 | 1.6971 | 2.2367 | 2.0333 |
Carbohydrates and carbohydrate conjugates | Glycosyl compounds | 1.1262 | 1.1334 | 1.4137 | 0.04956 | 0.1406 | 1.7616 | 2.5491 | 2.2721 | 1.5526 | 1.5656 | 1.5364 |
Ciguatera toxins | - | 1.9228 | 1.9147 | 3.8874 | 0.000273 | 0.00232 | 1.8072 | 2.1152 | 2.2307 | 0.5283 | 0.5378 | 0.5167 |
Prenol lipids | Triterpenoids | 2.4631 | 2.4536 | 3.1753 | 7.56E-07 | 3.43E-05 | 3.5183 | 3.661 | 3.6332 | 1.1272 | 1.166 | 1.1119 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.1672 | 1.1629 | 1.2254 | 0.009569 | 0.0379 | 3.0975 | 3.3782 | 3.3107 | 2.8044 | 2.7042 | 2.4761 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0463 | 2.0424 | 0.4467 | 4.68E-05 | 0.000634 | 1.4799 | 1.2928 | 1.3872 | 3.2157 | 3.1345 | 2.9659 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.9417 | 1.9386 | 2.3425 | 0.000165 | 0.00163 | 2.6365 | 2.7206 | 2.7883 | 1.2944 | 0.9526 | 1.2304 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.8923 | 1.8828 | 3.2737 | 6.29E-05 | 0.000795 | 1.9625 | 2.1287 | 2.2268 | 0.6672 | 0.6837 | 0.5791 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.3036 | 2.2934 | 0.1731 | 8.07E-06 | 0.000173 | 0.5322 | 0.518 | 0.3068 | 2.5927 | 2.631 | 2.6144 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.6933 | 1.694 | 0.6768 | 0.00046 | 0.003449 | 2.4911 | 2.3357 | 2.6954 | 3.7541 | 3.7445 | 3.6133 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.7186 | 1.717 | 0.7121 | 6.36E-05 | 0.000799 | 3.0149 | 2.8978 | 3.1015 | 4.252 | 4.263 | 4.1463 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.3465 | 1.3418 | 1.5677 | 0.01368 | 0.05067 | 2.4353 | 1.9162 | 2.351 | 1.2261 | 1.4603 | 1.5883 |
Benzene and substituted derivatives | Phenylacetamides | 1.633 | 1.633 | 0.6232 | 0.000629 | 0.004366 | 1.9305 | 1.6305 | 1.9783 | 3.0226 | 2.9691 | 2.8956 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.631 | 1.6056 | 2.41 | 0.01933 | 0.06745 | 2.2523 | 1.695 | 2.1799 | 1.0977 | 1.1221 | 0.3221 |
- | - | 1.3665 | 1.3617 | 0.7439 | 3.28E-05 | 0.00049 | 2.1713 | 2.2433 | 2.2232 | 3.0343 | 2.9564 | 2.935 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.1557 | 1.1518 | 1.1912 | 1.43E-06 | 5.42E-05 | 3.3667 | 3.4041 | 3.397 | 2.851 | 2.8385 | 2.8455 |
Prenol lipids | Terpene glycosides | 1.8111 | 1.8049 | 0.627 | 1.11E-05 | 0.000224 | 2.348 | 2.1935 | 2.2116 | 3.6049 | 3.5883 | 3.5768 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.6115 | 1.607 | 0.6847 | 2.95E-06 | 8.67E-05 | 2.3396 | 2.2804 | 2.2859 | 3.3759 | 3.3883 | 3.3206 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.0649 | 2.0402 | 3.2383 | 7.20E-06 | 0.000225 | 2.2578 | 2.2442 | 2.1082 | 0.6697 | 0.6585 | 0.7125 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.929 | 1.9006 | 1.7866 | 0.000152 | 0.00167 | 3.0375 | 3.0051 | 3.073 | 1.7786 | 1.8108 | 1.5151 |
Prenol lipids | Triterpenoids | 1.7239 | 1.7013 | 1.4741 | 1.29E-05 | 0.000335 | 3.2925 | 3.2667 | 3.3367 | 2.3045 | 2.1851 | 2.2232 |
- | - | 1.3551 | 1.3399 | 1.1607 | 4.62E-05 | 0.000747 | 4.7904 | 4.6829 | 4.7657 | 4.1138 | 4.0754 | 4.0784 |
Benzopyrans | 1-benzopyrans | 1.1527 | 1.1476 | 1.2355 | 0.001507 | 0.009166 | 2.6528 | 2.4435 | 2.5826 | 2.0513 | 2.0652 | 2.0988 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.1922 | 2.1691 | 3.2456 | 0.00027 | 0.00253 | 2.6794 | 2.2428 | 2.5827 | 0.6956 | 0.8782 | 0.739 |
Prenol lipids | Retinoids | 2.142 | 2.1285 | 8.1043 | 0.004064 | 0.02031 | 2.2084 | 1.3807 | 2.285 | 0.2358 | 0.2298 | 0.2591 |
Fatty Acyls | Fatty acid esters | 1.2272 | 1.2086 | 1.3219 | 0.006088 | 0.02801 | 2.1568 | 2.5162 | 2.3745 | 1.7232 | 1.8042 | 1.8038 |
Prenol lipids | Terpene lactones | 1.7446 | 1.7234 | 2.7206 | 1.77E-06 | 9.26E-05 | 1.7452 | 1.7255 | 1.6788 | 0.6209 | 0.6101 | 0.6623 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.1557 | 2.127 | 2.7543 | 0.000383 | 0.003249 | 2.619 | 2.6278 | 2.6823 | 1.2602 | 0.7805 | 0.838 |
Fatty Acyls | Fatty acids and conjugates | 1.2521 | 1.2374 | 0.8697 | 8.07E-05 | 0.001057 | 3.7459 | 3.7432 | 3.7649 | 4.3661 | 4.3234 | 4.251 |
Prenol lipids | Terpene glycosides | 1.9483 | 1.9245 | 0.303 | 0.00132 | 0.008307 | 0.537 | 0.3556 | 0.9318 | 2.0387 | 1.9275 | 2.0546 |
Lactones | Delta valerolactones | 1.5081 | 1.4862 | 0.7055 | 3.34E-05 | 0.000607 | 2.0051 | 1.8958 | 1.9431 | 2.8084 | 2.7419 | 2.7325 |
Prenol lipids | Triterpenoids | 1.0521 | 1.0421 | 0.8602 | 0.005609 | 0.02641 | 2.6008 | 2.5283 | 2.6403 | 3.0885 | 3.0737 | 2.8704 |
Organooxygen compounds | Carbonyl compounds | 1.3255 | 1.3084 | 0.7602 | 0.0271 | 0.09294 | 2.547 | 1.9577 | 2.3894 | 3.2384 | 2.8274 | 3.0018 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 2.6016 | 2.5685 | 3.6821 | 1.37E-07 | 2.76E-05 | 3.3319 | 3.2671 | 3.3248 | 0.8836 | 0.8711 | 0.9405 |
Metabolite | Significant | Regulate | KEGGCompound ID | Mode | CAS ID | M/Z | Retention time | Formula | Library ID | HMDB Superclass |
---|---|---|---|---|---|---|---|---|---|---|
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate | yes | up | – | neg | 80998-07-8 | 584.2476 | 3.824967 | C30H37NO8 | HMDB0062413 | Lipids and lipid-like molecules |
2-Hepteneoylglycine | yes | down | – | neg | - | 206.0815 | 4.118383 | C9H15NO3 | HMDB0094728 | Organic acids and derivatives |
Lucidenic acid N | yes | up | – | neg | 364622-33-3 | 495.2539 | 4.539633 | C27H40O6 | HMDB0038352 | Lipids and lipid-like molecules |
Neuromedin N | yes | up | C15868 | neg | 102577-25-3 | 654.3275 | 5.166483 | C32H51N5O7 | HMDB0013022 | Organic acids and derivatives |
7alpha-Hydroxy-3-oxo-4-cholestenoate | yes | up | C17337 | neg | 115538-85-7 | 465.28 | 5.379717 | C27H42O4 | HMDB0012458 | Lipids and lipid-like molecules |
Simvastatin | yes | up | – | neg | 79902-63-9 | 463.2665 | 5.389917 | C25H38O5 | HMDB0005007 | Organoheterocyclic compounds |
Homocapsaicin | yes | up | C20215 | neg | 58493-48-4 | 364.2116 | 6.375883 | C19H29NO3 | HMDB0036329 | Benzenoids |
3-Oxohexadecanoic acid | yes | down | – | neg | - | 315.2168 | 7.82605 | C16H30O3 | HMDB0010733 | Lipids and lipid-like molecules |
Prostaglandin F1a | yes | down | C06475 | neg | 745-62-0 | 355.2475 | 5.8559 | C20H36O5 | HMDB0002685 | Lipids and lipid-like molecules |
2-(1-Pentenyl)furan | yes | up | – | neg | 81677-78-3 | 181.0865 | 5.729017 | C9H12O | HMDB0039782 | Organoheterocyclic compounds |
PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,1 2Z,15Z)) | yes | up | – | neg | - | 796.4245 | 5.059 | C42H66NO10P | HMDB0112496; LMGP03010441 | Lipids and lipid-like molecules |
Pubesenolide | yes | up | – | neg | 98569-64-3 | 493.2765 | 5.01 | C28H42O5 | HMDB0033728 | Lipids and lipid-like molecules |
Neoporrigenin B | yes | up | – | neg | 196607-74-6 | 481.2757 | 4.980767 | C27H42O5 | HMDB0032680 | Lipids and lipid-like molecules |
Ganoderic acid C2 | yes | up | – | neg | 98296-48-1 | 555.2682 | 4.95125 | C30H46O7 | HMDB0035304 | Lipids and lipid-like molecules |
P-Salicylic acid | yes | up | C00156 | neg | - | 137.0245 | 4.687783 | C7H6O3 | HMDB0000500 | Benzenoids |
Esculentoside E | yes | up | – | neg | 65649-36-7 | 649.356 | 4.597833 | C35H54O11 | HMDB0034635 | Lipids and lipid-like molecules |
PS(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z, 13Z,16Z,19Z)) | yes | up | – | neg | - | 890.471 | 4.5786 | C48H74NO10P | LMGP03010978; HMDB0012439 | Lipids and lipid-like molecules |
Dihydrozeatin-9-N-glucoside-O-glucoside | yes | up | – | neg | - | 580.2053 | 4.386333 | C22H35N5O11 | HMDB0012212 | Lipids and lipid-like molecules |
Durupcoside B | yes | up | – | neg | 121521-92-4 | 907.4613 | 4.051683 | C47H74O18 | HMDB0030976 | Lipids and lipid-like molecules |
Blasticidin S | yes | up | C02010 | neg | 2079-00-7 | 403.1829 | 3.862633 | C17H26N8O5 | HMDB0030452 | Organooxygen compounds |
Acetyl-DL-Leucine | yes | up | C02710 | neg | - | 172.0976 | 3.824967 | C8H15NO3 | HMDB0011756 | Organic acids and derivatives |
N-(1-Deoxy-1-fructosyl)histidine | yes | up | – | neg | 25020-13-7 | 338.0981 | 3.688683 | C12H19N3O7 | HMDB0037839 | Organic acids and derivatives |
PS(MonoMe(11,3)/MonoMe(9,5)) | yes | down | – | neg | - | 876.4386 | 3.669033 | C44H74NO12P | HMDB0061605 | Lipids and lipid-like molecules |
Bilastine | yes | up | – | neg | 202189-78-4 | 498.2543 | 3.4824 | C28H37N3O3 | HMDB0240232 | Organoheterocyclic compounds |
Digitoxin | yes | down | C06955 | neg | 71-63-6 | 785.4064 | 3.364417 | C41H64O13 | HMDB0015468; LMST01120018 | Lipids and lipid-like molecules |
Benzoquinoneacetic acid | yes | down | – | neg | 10275-07-7 | 165.0189 | 3.3453 | C8H6O4 | HMDB0002334 | Organic oxygen compounds |
Testosterone sulfate | yes | up | – | neg | 651-45-6 | 413.1664 | 3.287133 | C19H28O5S | LMST05020032; HMDB0002833 | Lipids and lipid-like molecules |
Isosakuranin | yes | up | – | neg | 491-69-0 | 447.1327 | 3.277517 | C22H24O10 | LMPK12140336; HMDB0029481 | Phenylpropanoids and polyketides |
Glycinoeclepin B | yes | up | – | neg | 103847-17-2 | 593.2555 | 3.10265 | C31H42O9 | HMDB0037035 | Lipids and lipid-like molecules |
3,4’,5-Trihydroxy-3’,7-dimethoxyflavanone | yes | down | – | neg | 37971-67-8 | 331.085 | 3.005333 | C17H16O7 | HMDB0037503 | Phenylpropanoids and polyketides |
CDP-DG(16:0/20:4(8Z,11Z,14Z,17Z)) | yes | down | – | neg | - | 982.4909 | 3.005333 | C48H81N3O15P2 | HMDB0006974; LMGP13010009 | Lipids and lipid-like molecules |
(4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside | yes | up | – | neg | 402593-54-8 | 365.1343 | 2.900617 | C16H26O7 | HMDB0039056 | Lipids and lipid-like molecules |
Methylprednisolone | yes | down | – | neg | 83-43-2 | 395.1809 | 2.790333 | C22H30O5 | HMDB0015094 | Lipids and lipid-like molecules |
Prolylhydroxyproline | yes | down | – | neg | 18684-24-7 | 273.1086 | 2.170683 | C10H16N2O4 | HMDB0006695; HMDB0029018 | Organic acids and derivatives |
Beta-D-3-Ribofuranosyluric acid | yes | down | C05513 | neg | 2124-54-1 | 299.0627 | 2.0088 | C10H12N4O7 | HMDB0029920 | Organoheterocyclic compounds |
Dicaffeoylputrescine | yes | down | – | neg | 60422-23-3 | 447.1347 | 0.955617 | C22H24N2O6 | HMDB0033467 | Phenylpropanoids and polyketides |
2-Hydroxyglutaric acid lactone | yes | up | – | neg | - | 175.0239 | 0.85135 | C5H6O4 | HMDB0059743 | Organoheterocyclic compounds |
L-4-Hydroxyglutamate semialdehyde | yes | up | C05938 | neg | - | 128.0352 | 0.842117 | C5H9NO4 | HMDB0006556 | Organic acids and derivatives |
Maleic acid | yes | down | C00122; C01384 | neg | 110-16-7 | 115.004 | 0.842117 | C4H4O4 | HMDB0000176 | Organic acids and derivatives |
HMDB Class | HMDB Subclass | VIP_pred_ OPLS-DA | VIP_PLS-DA | FC(D_Lf/D) | P_value | FDR | D-Lf_1 | D-Lf_2 | D-Lf_3 | D_1 | D_2 | D_3 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Prenol lipids | Diterpenoids | 1.3882 | 1.3697 | 1.3554 | 9.46E-06 | 0.000265 | 2.5996 | 2.6253 | 2.6456 | 1.9232 | 1.9091 | 1.9763 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.0235 | 1.0074 | 0.8507 | 0.00029 | 0.002655 | 2.2031 | 2.1172 | 2.1429 | 2.57 | 2.5094 | 2.5164 |
Prenol lipids | Triterpenoids | 1.4169 | 1.4056 | 1.4527 | 0.00086 | 0.005967 | 2.4717 | 2.2203 | 2.3565 | 1.6916 | 1.5852 | 1.5735 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.9578 | 1.9304 | 3.322 | 2.51E-06 | 0.000117 | 1.8912 | 1.9824 | 1.9866 | 0.578 | 0.5675 | 0.6181 |
Steroids and steroid derivatives | Bile acids, alcohols and derivatives | 1.0294 | 1.0155 | 1.2705 | 8.82E-05 | 0.001121 | 1.7595 | 1.8004 | 1.7952 | 1.3924 | 1.3787 | 1.444 |
Lactones | Delta valerolactones | 1.3996 | 1.3784 | 1.4757 | 0.000123 | 0.001427 | 2.1358 | 2.2263 | 2.19 | 1.5246 | 1.5158 | 1.401 |
Benzene and substituted derivatives | Phenols and derivatives | 1.6455 | 1.6473 | 9.9487 | 0.008581 | 0.03704 | 1.525 | 0.8364 | 1.1277 | 0.2895 | 0.0245 | 0.0367 |
Fatty Acyls | Fatty acids and conjugates | 1.9667 | 1.9388 | 0.2236 | 0.01064 | 0.04431 | 0.864 | 0.2033 | 0.2284 | 1.7967 | 1.5795 | 2.4189 |
Fatty Acyls | Eicosanoids | 1.0805 | 1.0691 | 0.7159 | 0.0101 | 0.04219 | 1.1515 | 0.9971 | 1.3144 | 1.5355 | 1.6665 | 1.634 |
Heteroaromatic compounds | - | 1.065 | 1.0743 | 1.265 | 0.01324 | 0.05327 | 2.2351 | 1.9988 | 2.1537 | 1.6116 | 1.5973 | 1.8411 |
Glycerophospholipids | Glycerophosphoserines | 1.8578 | 1.8316 | 2.5229 | 7.10E-06 | 0.000225 | 1.9733 | 2.0385 | 2.1003 | 0.7962 | 0.7842 | 0.8417 |
Steroids and steroid derivatives | Steroid lactones | 2.4635 | 2.4322 | 13.9182 | 7.91E-05 | 0.00104 | 2.3806 | 2.3191 | 2.3432 | 0.4284 | 0.0103 | 0.0675 |
Steroids and steroid derivatives | Steroidal glycosides | 1.5647 | 1.5451 | 1.4261 | 3.77E-06 | 0.000142 | 2.9239 | 2.8969 | 2.9438 | 2.0361 | 2.0219 | 2.0893 |
Prenol lipids | Triterpenoids | 1.0299 | 1.012 | 1.2035 | 0.001504 | 0.009162 | 2.2272 | 2.3297 | 2.3448 | 1.8728 | 1.9799 | 1.884 |
Benzene and substituted derivatives | Benzoic acids and derivatives | 1.1946 | 1.1882 | 1.2394 | 0.001437 | 0.008838 | 2.7845 | 2.5965 | 2.7436 | 2.1262 | 2.1829 | 2.2463 |
Prenol lipids | Triterpenoids | 1.3328 | 1.3277 | 2.3769 | 0.02407 | 0.08546 | 1.444 | 0.8687 | 1.4219 | 0.4995 | 0.67 | 0.4018 |
Glycerophospholipids | Glycerophosphoserines | 1.0277 | 1.0109 | 1.2692 | 0.01434 | 0.0567 | 1.9324 | 1.973 | 1.9912 | 1.5875 | 1.6986 | 1.3623 |
Fatty Acyls | Fatty acyl glycosides | 2.6787 | 2.6425 | 1242218 | 4.91E-08 | 1.73E-05 | 2.5208 | 2.539 | 2.6011 | 0 | 0 | 0 |
Prenol lipids | Terpene glycosides | 1.2157 | 1.1969 | 1.7331 | 0.02833 | 0.09647 | 1.3637 | 1.5652 | 1.3987 | 0.4923 | 0.9823 | 1.0233 |
Carbohydrates and carbohydrate conjugates | Sugar acids and derivatives | 2.1481 | 2.1201 | 2.0505 | 1.37E-06 | 7.95E-05 | 3.2197 | 3.1422 | 3.2586 | 1.5853 | 1.5573 | 1.5484 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.5156 | 1.4949 | 1.4291 | 0.000244 | 0.002353 | 2.7711 | 2.6429 | 2.8398 | 1.9504 | 1.9661 | 1.8586 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.5808 | 1.5591 | 1.5718 | 8.85E-06 | 0.000252 | 2.4085 | 2.4904 | 2.4558 | 1.5471 | 1.5331 | 1.5993 |
Glycerophospholipids | Glycerophosphoserines | 1.2769 | 1.2676 | 0.8292 | 0.000395 | 0.003327 | 2.8039 | 2.919 | 2.8693 | 3.4979 | 3.495 | 3.3695 |
Benzimidazoles | - | 1.5093 | 1.4887 | 1.5538 | 2.71E-05 | 0.000537 | 2.2468 | 2.252 | 2.3448 | 1.4555 | 1.4417 | 1.5074 |
Steroids and steroid derivatives | Steroid lactones | 1.1367 | 1.1322 | 0.7417 | 0.01089 | 0.04503 | 1.2637 | 1.4719 | 1.6221 | 1.977 | 1.876 | 2.0235 |
Organooxygen compounds | Carbonyl compounds | 1.2997 | 1.2846 | 0.7676 | 0.000577 | 0.004429 | 1.9883 | 1.9973 | 2.0991 | 2.7421 | 2.5801 | 2.6035 |
Steroids and steroid derivatives | Sulfated steroids | 1.8157 | 1.7918 | 2.2484 | 1.17E-05 | 0.000315 | 2.1008 | 2.1994 | 2.0654 | 0.9321 | 0.9195 | 0.9798 |
Flavonoids | Flavonoid glycosides | 1.1811 | 1.1612 | 1.3242 | 0.01336 | 0.05367 | 2.2346 | 2.2227 | 2.245 | 1.6956 | 1.9058 | 1.4584 |
Prenol lipids | Sesquiterpenoids | 2.3161 | 2.2881 | 4.5883 | 8.51E-06 | 0.000247 | 2.5424 | 2.3392 | 2.4566 | 0.4865 | 0.5895 | 0.5234 |
Flavonoids | O-methylated flavonoids | 1.467 | 1.447 | 0.6322 | 0.000289 | 0.002655 | 1.3671 | 1.2949 | 1.3561 | 1.9946 | 2.1827 | 2.1764 |
Glycerophospholipids | CDP-glycerols | 1.1694 | 1.157 | 0.9021 | 0.000352 | 0.003074 | 4.554 | 4.5466 | 4.5794 | 5.1062 | 5.0879 | 4.9699 |
Prenol lipids | Terpene glycosides | 1.9028 | 1.8782 | 1.8787 | 0.000159 | 0.001716 | 2.7874 | 2.7639 | 2.8123 | 1.6668 | 1.3602 | 1.4254 |
Steroids and steroid derivatives | Hydroxysteroids | 2.2731 | 2.243 | 0.1605 | 4.70E-07 | 4.62E-05 | 0.3679 | 0.3263 | 0.3614 | 2.2438 | 2.184 | 2.1479 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.6294 | 1.6138 | 0.4854 | 0.0291 | 0.09831 | 1.3084 | 0.3904 | 1.4444 | 2.2082 | 2.1923 | 2.0758 |
Imidazopyrimidines | Purines and purine derivatives | 2.7684 | 2.7266 | 0.1719 | 0.000602 | 0.004549 | 1.0458 | 0.0682 | 0.6207 | 3.3853 | 3.3751 | 3.33 |
Cinnamic acids and derivatives | Hydroxycinnamic acids and derivatives | 1.5561 | 1.5372 | 0.7491 | 1.13E-06 | 7.23E-05 | 2.5478 | 2.5857 | 2.6073 | 3.4371 | 3.4525 | 3.441 |
Lactones | Gamma butyrolactones | 1.3513 | 1.329 | 1.437 | 0.001075 | 0.007088 | 2.095 | 2.2323 | 2.2429 | 1.5414 | 1.6227 | 1.4072 |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | 1.5835 | 1.5614 | 1.4843 | 0.000668 | 0.004962 | 2.846 | 2.7715 | 2.7571 | 1.7889 | 2.0633 | 1.7907 |
Carboxylic acids and derivatives | Dicarboxylic acids and derivatives | 1.3811 | 1.3644 | 0.7835 | 5.63E-05 | 0.00085 | 2.4717 | 2.4444 | 2.5106 | 3.1179 | 3.225 | 3.1378 |