#METABOLOMICS WORKBENCH Amar_ku_06_20240909_181031 DATATRACK_ID:5184 STUDY_ID:ST003520 ANALYSIS_ID:AN005780 PROJECT_ID:PR002165
VERSION 1
CREATED_ON October 17, 2024, 6:56 pm
#PROJECT
PR:PROJECT_TITLE Identification of Plasma Metabolomic Biomarkers of Juvenile Idiopathic Arthritis
PR:PROJECT_TYPE Clinical
PR:PROJECT_SUMMARY The identification of reliable disease and therapeutic biomarkers remains a
PR:PROJECT_SUMMARY significant challenge for early diagnosis and the initiation of effective
PR:PROJECT_SUMMARY disease-modifying therapies in juvenile idiopathic arthritis (JIA). In this
PR:PROJECT_SUMMARY study, comprehensive plasma metabolomic profiling was conducted to elucidate
PR:PROJECT_SUMMARY metabolic biomarkers associated with JIA pathophysiology.
PR:INSTITUTE University of Kansas
PR:DEPARTMENT Center for Computational Biology
PR:LABORATORY Funk
PR:LAST_NAME Kumar
PR:FIRST_NAME Amar
PR:ADDRESS Multidisciplinary Research Bldg. 2030 Becker Drive, Lawrence, KS 66047
PR:EMAIL amarkumar@ku.edu
PR:PHONE 18723016225
#STUDY
ST:STUDY_TITLE Identification of Plasma Metabolomic Biomarkers of Juvenile Idiopathic Arthritis
ST:STUDY_TYPE Clinical
ST:STUDY_SUMMARY This study utilizes plasma metabolomic profiling to identify biomarkers
ST:STUDY_SUMMARY associated with juvenile idiopathic arthritis (JIA) by analyzing samples from
ST:STUDY_SUMMARY treatment-naïve JIA patients and non-JIA controls. Significant metabolic
ST:STUDY_SUMMARY alterations were detected, with sphingosine metabolites and fatty acid
ST:STUDY_SUMMARY ethanolamides showing notable increases in JIA patients, while specific
ST:STUDY_SUMMARY compounds such as sarcosine were decreased. The research highlights 11 highly
ST:STUDY_SUMMARY discriminatory metabolites, including sphinganine-1-phosphate, demonstrating
ST:STUDY_SUMMARY potential for improved JIA diagnosis and treatment through targeted metabolic
ST:STUDY_SUMMARY profiling.
ST:INSTITUTE University of Kansas
ST:DEPARTMENT Center for Computational Biology
ST:LABORATORY Funk
ST:LAST_NAME Kumar
ST:FIRST_NAME Amar
ST:ADDRESS Multidisciplinary Research Bldg. 2030 Becker Drive Lawrence, KS 66047
ST:EMAIL amarkumar@ku.edu
ST:PHONE 18723016225
ST:NUM_GROUPS 2
ST:TOTAL_SUBJECTS 210
ST:NUM_MALES 82
ST:NUM_FEMALES 128
ST:STUDY_COMMENTS Although the raw dataset initially included 210 subjects, only 207 were included
ST:STUDY_COMMENTS in the final analysis due to consent-related exclusions. These three subjects
ST:STUDY_COMMENTS were removed to ensure compliance with ethical standards.
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
SU:AGE_OR_AGE_RANGE 1.50–20.33 years
SU:GENDER Male and female
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS FS10430881 UKAN-00607 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430905 UKAN-00608 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430929 UKAN-00609 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430953 UKAN-00610 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430882 UKAN-00611 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430906 UKAN-00612 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430930 UKAN-00613 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430954 UKAN-00614 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430883 UKAN-00615 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430907 UKAN-00616 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430931 UKAN-00617 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430955 UKAN-00618 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430884 UKAN-00619 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430908 UKAN-00620 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430932 UKAN-00621 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430956 UKAN-00622 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430885 UKAN-00623 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430909 UKAN-00624 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430933 UKAN-00625 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430957 UKAN-00626 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430886 UKAN-00627 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430910 UKAN-00628 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430934 UKAN-00629 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430958 UKAN-00630 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430887 UKAN-00631 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430919 UKAN-00632 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430943 UKAN-00633 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430967 UKAN-00634 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430888 UKAN-00635 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430920 UKAN-00636 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430952 UKAN-00637 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430960 UKAN-00638 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS02486480 UKAN-00639 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430872 UKAN-00640 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10428508 UKAN-00641 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10431056 UKAN-00642 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS02486975 UKAN-00643 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430992 UKAN-00644 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS02489928 UKAN-00645 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10428563 UKAN-00646 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430889 UKAN-00647 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430913 UKAN-00648 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430937 UKAN-00649 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430961 UKAN-00650 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430890 UKAN-00651 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430914 UKAN-00652 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430938 UKAN-00653 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430962 UKAN-00654 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430891 UKAN-00655 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430915 UKAN-00656 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430939 UKAN-00657 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430963 UKAN-00658 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430892 UKAN-00659 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430916 UKAN-00660 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430940 UKAN-00661 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430964 UKAN-00662 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430893 UKAN-00663 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430917 UKAN-00664 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430941 UKAN-00665 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430965 UKAN-00666 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430894 UKAN-00667 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430918 UKAN-00668 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430942 UKAN-00669 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430966 UKAN-00670 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430895 UKAN-00671 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430903 UKAN-00672 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430935 UKAN-00673 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430959 UKAN-00674 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430896 UKAN-00675 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430904 UKAN-00676 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430928 UKAN-00677 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430968 UKAN-00678 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS02486495 UKAN-00679 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10431040 UKAN-00680 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430800 UKAN-00681 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS02486431 UKAN-00682 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430848 UKAN-00683 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10428524 UKAN-00684 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS02489880 UKAN-00685 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10428492 UKAN-00686 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430897 UKAN-00687 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430921 UKAN-00688 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430945 UKAN-00689 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430969 UKAN-00690 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430898 UKAN-00691 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430922 UKAN-00692 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430946 UKAN-00693 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430970 UKAN-00694 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430899 UKAN-00695 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430923 UKAN-00696 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430947 UKAN-00697 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430971 UKAN-00698 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430900 UKAN-00699 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430924 UKAN-00700 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430948 UKAN-00701 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430972 UKAN-00702 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430901 UKAN-00703 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430925 UKAN-00704 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430949 UKAN-00705 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430973 UKAN-00706 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS10430902 UKAN-00707 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430926 UKAN-00708 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430950 UKAN-00709 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430974 UKAN-00710 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430911 UKAN-00711 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430927 UKAN-00712 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430951 UKAN-00713 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430975 UKAN-00714 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430912 UKAN-00715 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430936 UKAN-00716 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10430944 UKAN-00717 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430976 UKAN-00718 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS02049880 UKAN-00719 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430832 UKAN-00720 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS10430808 UKAN-00721 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS02486927 UKAN-00722 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS02486942 UKAN-00723 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10428440 UKAN-00724 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS10428500 UKAN-00725 Sample source:EDTA plasma | Group:Crohn's Disease
SUBJECT_SAMPLE_FACTORS FS02486432 UKAN-00726 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139889 UKAN-00775 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139913 UKAN-00776 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139937 UKAN-00777 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139961 UKAN-00778 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139890 UKAN-00779 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139914 UKAN-00780 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139938 UKAN-00781 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139970 UKAN-00782 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139907 UKAN-00783 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139931 UKAN-00784 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139971 UKAN-00785 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139908 UKAN-00786 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139932 UKAN-00787 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139964 UKAN-00788 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139893 UKAN-00789 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139917 UKAN-00790 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139941 UKAN-00791 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139965 UKAN-00792 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139894 UKAN-00793 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139918 UKAN-00794 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139942 UKAN-00795 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139966 UKAN-00796 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139895 UKAN-00797 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139919 UKAN-00798 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139943 UKAN-00799 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139967 UKAN-00800 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139896 UKAN-00801 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139920 UKAN-00802 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139944 UKAN-00803 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139968 UKAN-00804 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139897 UKAN-00805 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139921 UKAN-00806 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139945 UKAN-00807 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139969 UKAN-00808 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139898 UKAN-00809 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139922 UKAN-00810 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139946 UKAN-00811 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139978 UKAN-00812 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139915 UKAN-00813 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139939 UKAN-00814 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139979 UKAN-00815 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139916 UKAN-00816 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139940 UKAN-00817 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139972 UKAN-00818 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139901 UKAN-00819 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139925 UKAN-00820 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139949 UKAN-00821 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139973 UKAN-00822 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139902 UKAN-00823 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139926 UKAN-00824 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139950 UKAN-00825 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139974 UKAN-00826 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139903 UKAN-00827 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139927 UKAN-00828 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139951 UKAN-00829 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139975 UKAN-00830 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139904 UKAN-00831 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139928 UKAN-00832 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139952 UKAN-00833 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139976 UKAN-00834 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139905 UKAN-00835 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139929 UKAN-00836 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139953 UKAN-00837 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139977 UKAN-00838 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139906 UKAN-00839 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139930 UKAN-00840 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139954 UKAN-00841 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139899 UKAN-00842 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139923 UKAN-00843 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139955 UKAN-00844 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139892 UKAN-00845 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139924 UKAN-00846 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139948 UKAN-00847 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139980 UKAN-00848 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139909 UKAN-00849 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139933 UKAN-00850 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139957 UKAN-00851 Sample source:EDTA plasma | Group:JIA
SUBJECT_SAMPLE_FACTORS FS20139981 UKAN-00852 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139910 UKAN-00853 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139934 UKAN-00854 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139958 UKAN-00855 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139982 UKAN-00856 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139911 UKAN-00857 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139935 UKAN-00858 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139959 UKAN-00859 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139983 UKAN-00860 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139912 UKAN-00861 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139936 UKAN-00862 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139960 UKAN-00863 Sample source:EDTA plasma | Group:Healthy_Control
SUBJECT_SAMPLE_FACTORS FS20139984 UKAN-00864 Sample source:EDTA plasma | Group:Healthy_Control
#COLLECTION
CO:COLLECTION_SUMMARY EDTA (Ethylenediaminetetraacetic acid) plasma specimens were systematically
CO:COLLECTION_SUMMARY harvested from distinct patient cohorts under uniform preservative protocols and
CO:COLLECTION_SUMMARY collection methodologies, although executed across disparate facilities by
CO:COLLECTION_SUMMARY varying technical staff. The bio-samples involved two primary groups: patients
CO:COLLECTION_SUMMARY diagnosed with Juvenile Idiopathic Arthritis (JIA) prior to the initiation of
CO:COLLECTION_SUMMARY disease-modifying antirheumatic drugs (DMARDs), and a reference non-JIA
CO:COLLECTION_SUMMARY pediatric population including children with active Crohn’s disease and
CO:COLLECTION_SUMMARY healthy controls without autoimmune or discernible gastrointestinal or
CO:COLLECTION_SUMMARY rheumatologic pathology. For JIA, plasma samples were procured in two phases:
CO:COLLECTION_SUMMARY the discovery cohort consisting of 60 subjects from Children’s Mercy Kansas
CO:COLLECTION_SUMMARY City (CM-KC), and the replication cohort comprising 49 subjects enrolled through
CO:COLLECTION_SUMMARY PROMOTE studies at both CM-KC and Cincinnati Children’s Hospital Medical
CO:COLLECTION_SUMMARY Center (CCHMC), Ohio. The non-JIA samples (n = 98) were sourced from a
CO:COLLECTION_SUMMARY biorepository at CM-KC, collected in a fasted state during morning hours
CO:COLLECTION_SUMMARY (7:30–11:30 A.M.), and were all from subjects who were age-matched to the JIA
CO:COLLECTION_SUMMARY group and showed no organic causes for gastrointestinal symptoms, including no
CO:COLLECTION_SUMMARY significant findings on histopathology from tissues biopsied during endoscopy.
CO:COLLECTION_SUMMARY All specimens at CM-KC were gathered from subjects who had fasted for at least 8
CO:COLLECTION_SUMMARY hours, ensuring consistency in sample conditions. Patients provided
CO:COLLECTION_SUMMARY age-appropriate informed consent or assent, and all sample collections were
CO:COLLECTION_SUMMARY conducted under IRB-approved protocols to uphold ethical standards in research.
CO:COLLECTION_SUMMARY Upon receiving, the venous blood samples were centrifuged using a Beckman
CO:COLLECTION_SUMMARY tabletop centrifuge at 2000 RPM for 10 minutes to separate plasma. The resultant
CO:COLLECTION_SUMMARY plasma supernatant was then aliquoted and preserved at -80°C. Prior to
CO:COLLECTION_SUMMARY undergoing global metabolomic analysis, these samples were shipped on dry ice.
CO:COLLECTION_SUMMARY Please note that for the analysis, both the datasets were combined into one
CO:COLLECTION_SUMMARY dataset i.e., merged dataset, for more information please refer to the
CO:COLLECTION_SUMMARY manuscript. DOI : https://doi.org/10.3390/metabo14090499
CO:SAMPLE_TYPE Blood (plasma)
CO:STORAGE_CONDITIONS -80℃
#TREATMENT
TR:TREATMENT_SUMMARY None
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Samples were thawed on ice prior to extraction. Samples were prepared using the
SP:SAMPLEPREP_SUMMARY automated MicroLab STAR® system from Hamilton Company. Several recovery
SP:SAMPLEPREP_SUMMARY standards were added prior to the first step in the extraction process for QC
SP:SAMPLEPREP_SUMMARY purposes. In order to dissociate small molecules bound to or trapped in
SP:SAMPLEPREP_SUMMARY proteins, lysate was precipitated with methanol under vigorous shaking for 2 min
SP:SAMPLEPREP_SUMMARY (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting extract
SP:SAMPLEPREP_SUMMARY was divided into multiple fractions: two for analysis by two separate reverse
SP:SAMPLEPREP_SUMMARY phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization
SP:SAMPLEPREP_SUMMARY (ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for
SP:SAMPLEPREP_SUMMARY analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and remaining fractions
SP:SAMPLEPREP_SUMMARY reserved for backup. Samples were dried under warm nitrogen to remove the
SP:SAMPLEPREP_SUMMARY organic solvent. The sample extracts were stored sealed at -80C if not analysed
SP:SAMPLEPREP_SUMMARY immediately
SP:PROCESSING_STORAGE_CONDITIONS -80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY High pH (LC/MS Neg)
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Waters Acquity
CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um)
CH:SOLVENT_A 100% water; 6.5 mM ammonium bicarbonate, pH 8
CH:SOLVENT_B 95% methanol/5% water; 6.5 mM ammonium bicarbonate
CH:FLOW_GRADIENT Linear gradient from 0.5 to 70% B over 4.0 minutes, then rapid gradient to 99% B
CH:FLOW_GRADIENT in 0.5 minutes.
CH:FLOW_RATE 0.35 mL/min
CH:COLUMN_TEMPERATURE 40-50
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS Metabolon (LC/MS Neg) - MS/MS was performed on a Thermo Scientific Q-Exactive
MS:MS_COMMENTS high resolution/accurate mass spectrometer interfaced with a heated electrospray
MS:MS_COMMENTS ionization (HESI-II) source and Orbitrap mass analyzer operated at 35,000 mass
MS:MS_COMMENTS resolution. The MS analysis alternated between MS and data-dependent MSn scans
MS:MS_COMMENTS using dynamic exclusion. The scan range varied slighted between methods but
MS:MS_COMMENTS covered 70-1000 m/z. Note: In our dataset, cells marked as 'blank (i.e. empty
MS:MS_COMMENTS cells)' indicate that the metabolite was either not present in the sample or the
MS:MS_COMMENTS measurement fell below the detection limits of our instruments. Essentially, we
MS:MS_COMMENTS didn't find any trace of the metabolite, or it was too low to measure
MS:MS_COMMENTS accurately. On the other hand, cells labeled 'ND' (which stands for "Not
MS:MS_COMMENTS Detected") occur when we consolidate data from different experiments. If a
MS:MS_COMMENTS metabolite wasn’t detected in one or more of the individual experiments but
MS:MS_COMMENTS was present in others, we mark it as 'ND' in the consolidated dataset. This
MS:MS_COMMENTS label helps us understand that while the metabolite was identified in some
MS:MS_COMMENTS datasets, it was absent in others, possibly due to variations in experimental
MS:MS_COMMENTS conditions or sample differences. By using these distinct labels, we ensure that
MS:MS_COMMENTS anyone analyzing the data can clearly understand whether a metabolite was
MS:MS_COMMENTS consistently undetectable across all experiments ('blank') or if it was found in
MS:MS_COMMENTS some but not all ('ND'). This clarity helps in analyzing the data accurately,
MS:MS_COMMENTS avoiding confusion between experimental absence and measurement limitations.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples UKAN-00607 UKAN-00608 UKAN-00609 UKAN-00610 UKAN-00611 UKAN-00612 UKAN-00613 UKAN-00614 UKAN-00615 UKAN-00616 UKAN-00617 UKAN-00618 UKAN-00619 UKAN-00620 UKAN-00621 UKAN-00622 UKAN-00623 UKAN-00624 UKAN-00625 UKAN-00626 UKAN-00627 UKAN-00628 UKAN-00629 UKAN-00630 UKAN-00631 UKAN-00632 UKAN-00633 UKAN-00634 UKAN-00635 UKAN-00636 UKAN-00637 UKAN-00638 UKAN-00639 UKAN-00640 UKAN-00641 UKAN-00642 UKAN-00643 UKAN-00644 UKAN-00645 UKAN-00646 UKAN-00647 UKAN-00648 UKAN-00649 UKAN-00650 UKAN-00651 UKAN-00652 UKAN-00653 UKAN-00654 UKAN-00655 UKAN-00656 UKAN-00657 UKAN-00658 UKAN-00659 UKAN-00660 UKAN-00661 UKAN-00662 UKAN-00663 UKAN-00664 UKAN-00665 UKAN-00666 UKAN-00667 UKAN-00668 UKAN-00669 UKAN-00670 UKAN-00671 UKAN-00672 UKAN-00673 UKAN-00674 UKAN-00675 UKAN-00676 UKAN-00677 UKAN-00678 UKAN-00679 UKAN-00680 UKAN-00681 UKAN-00682 UKAN-00683 UKAN-00684 UKAN-00685 UKAN-00686 UKAN-00687 UKAN-00688 UKAN-00689 UKAN-00690 UKAN-00691 UKAN-00692 UKAN-00693 UKAN-00694 UKAN-00695 UKAN-00696 UKAN-00697 UKAN-00698 UKAN-00699 UKAN-00700 UKAN-00701 UKAN-00702 UKAN-00703 UKAN-00704 UKAN-00705 UKAN-00706 UKAN-00707 UKAN-00708 UKAN-00709 UKAN-00710 UKAN-00711 UKAN-00712 UKAN-00713 UKAN-00714 UKAN-00715 UKAN-00716 UKAN-00717 UKAN-00718 UKAN-00719 UKAN-00720 UKAN-00721 UKAN-00722 UKAN-00723 UKAN-00724 UKAN-00725 UKAN-00726 UKAN-00775 UKAN-00776 UKAN-00777 UKAN-00778 UKAN-00779 UKAN-00780 UKAN-00781 UKAN-00782 UKAN-00783 UKAN-00784 UKAN-00785 UKAN-00786 UKAN-00787 UKAN-00788 UKAN-00789 UKAN-00790 UKAN-00791 UKAN-00792 UKAN-00793 UKAN-00794 UKAN-00795 UKAN-00796 UKAN-00797 UKAN-00798 UKAN-00799 UKAN-00800 UKAN-00801 UKAN-00802 UKAN-00803 UKAN-00804 UKAN-00805 UKAN-00806 UKAN-00807 UKAN-00808 UKAN-00809 UKAN-00810 UKAN-00811 UKAN-00812 UKAN-00813 UKAN-00814 UKAN-00815 UKAN-00816 UKAN-00817 UKAN-00818 UKAN-00819 UKAN-00820 UKAN-00821 UKAN-00822 UKAN-00823 UKAN-00824 UKAN-00825 UKAN-00826 UKAN-00827 UKAN-00828 UKAN-00829 UKAN-00830 UKAN-00831 UKAN-00832 UKAN-00833 UKAN-00834 UKAN-00835 UKAN-00836 UKAN-00837 UKAN-00838 UKAN-00839 UKAN-00840 UKAN-00841 UKAN-00842 UKAN-00843 UKAN-00844 UKAN-00845 UKAN-00846 UKAN-00847 UKAN-00848 UKAN-00849 UKAN-00850 UKAN-00851 UKAN-00852 UKAN-00853 UKAN-00854 UKAN-00855 UKAN-00856 UKAN-00857 UKAN-00858 UKAN-00859 UKAN-00860 UKAN-00861 UKAN-00862 UKAN-00863 UKAN-00864
Factors Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Crohn's Disease Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:JIA Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control Sample source:EDTA plasma | Group:Healthy_Control
"12,13-DiHOME" 94639 34006 55666 62118 60192 39301 70956 73226 33587 55308 61235 74973 62489 35596 96424 174556 52010 89021 621692 45063 186712 211498 32479 168178 138498 179374 302106 753731 25587 17258 82257 50578 39903 41104 48997 63098 38416 75193 66208 19097 79962 36805 115572 634926 55333 16308 73907 124416 350194 115004 139156 141830 11984 90016 66942 27951 46724 70016 68558 16497 15803 53905 41757 64861 62434 26219 11638 39291 49128 60863 584212 273953 333350 137259 17407 14075 110246 605892 27549 116226 35572 51378 288761 49486 55123 157934 150447 110386 197333 980157 84444 209764 199789 167847 97177 323734 157995 88108 254773 219991 113180 307611 115089 184944 76745 181396 106429 101200 74478 401069 503295 145848 184514 370981 125191 761204 56460 290666 451262 400757 103943 522502 158036 629126 248145 284606 105853 147784 489197 276965 87959 124459 82343 267219 46676 89918 193413 312566 147367 150389 296127 189451 319154 112446 203276 936386 273071 182771 133728 141208 1040352 1036461 374667 64942 216369 118285 472470 270491 742444 454769 241386 558152 634862 300828 152186 106362 37849 174296
cholate 48567 104949 74774 194466 71690 50725 79715 91608 80380 13754 20536 29566 45740 122951 30822 25679 38796 38521 77514 70043 47033 38350 74466 31952 97462 71578 59027 286581 83861 228922 47303 37227 109023 33162 43407 39793 102876 154690 25249 54221 39629 112747 73109 65147 229470 46789 27102 19885 33662 47739 271949 316861 46580 23884 64503 55333 119729 67500 28015 72758 69883 79980 26280 23124 366957 28825 82309 465350 751126 31560 112951 625584 310856 199126 34052 23962 57938 85088 24942 31279 17808 68610 26493 88831 483216 995924 183862 1340217 252212 433636 475950 270400 3860786 2996880 833140 347663 2244730 500130 5205781 693791 236649 87254 9755134 420424 357456 1238632 554564 497858 131795 488091 694578 573968 148497 191049 1113590 217449 403106 4895086 322387 2755353 374276 436593 1308409 419682 313006 733173 1384278 1228874 617353 248810 467714 138560 409672 241200 331971 20670322 551897 420553 356179 669631 6550653 1745021 664396 1196250 1694716 295991 2200820 565401 2451539 590196 553593 312958 516063 597947 656352 944267 353358 232171 1103392 397165 262127 548502 444277 1124977 387116 4472137 546439 358972 679615 1619095 748013 180386 518461 1704201
hypoxanthine 192685 270376 113637 427400 225228 3446945 12144734 3073984 2485542 752923 311287 310787 7318417 449782 5078224 728646 3916350 13405074 2257906 11754602 514049 499711 342279 750202 1739166 676652 500961 981154 567369 688518 1073984 829733 576564 210550 194809 494240 279557 217293 832789 503702 135989 96018 1399361 832031 183739 544697 77069 2117163 6778147 184699 306762 529731 604136 68109 491747 7467728 11846043 150239 4241820 258557 453416 1081680 500372 270844 334909 594904 1089925 386652 1115843 785873 552639 432719 465425 510375 391782 790191 1048780 641960 454800 674783 202853 473854 326504 12240320 239820 10441368 19647050 11976738 17665073 287170 170926 346349 168882 364401 4505150 507879 7252433 10966237 12575770 1213942 342089 620490 486625 626208 437595 634683 719861 789679 372528 450814 316369 281951 452884 848540 1248212 290681 232969 642815 1561321 323634 6978494 3311425 10589361 6165155 5253577 28543528 15988153 1233489 15010924 1659773 2506879 4060513 4149904 3538985 12093936 10012926 51023609 3196671 637385 2256771 2570184 1173705 758324 961555 5092831 874753 1043948 1591139 1276316 1111352 4532108 3040110 4835243 8506493 3827238 6567566 4817360 2511672 3165307 37094995 3935142 540172 4210105 25221789 3073226 2664852 4892215 745607 869500 673212 748039 962546 980204 913482 1516614 507373 462589 821702 1276628 843856 5308596 4599774 5193738 2602057 3021008 27414077 628728 11460569 2337124 1961266 5250890 5121525 1860354 2922809 49988798 1506028 5152181 1346827 582798 1120066 881553 1408941 1155828 530131 1220732 609413 897400 559000 1238173 714747
"9,10-DiHOME" 74615 51872 107161 50591 72249 45321 157065 48259 37068 38004 65817 54330 14814 152586 173648 164858 118051 1327176 313861 59847 447120 341688 71440 45636 311796 26032 34072 321939 438404 519531 1394724 106063 39913 37830 64253 64480 39909 68809 47908 51861 34490 74652 251985 110687 39041 200078 1452386 54679 34161 119572 223062 851023 200830 279207 273449 34173 79346 108282 46048 38192 27632 30399 90847 83963 66329 55347 57296 21481 20948 62254 49842 40790 1074036 497869 779193 300686 75080 36670 182735 34652 1285720 22510 253170 25570 36737 24406 34344 138977 596100 87264 153221 131726 157260 157777 2436473 64693 191341 97031 124410 74736 424635 124464 288599 381532 224304 173158 285972 85626 135242 83208 131525 84146 135019 124787 560565 304799 192773 97974 140551 606897 201604 549040 194322 347613 371113 495714 104353 377386 174850 213491 788125 259597 200344 156833 96950 412307 62286 140359 222713 241353 111199 95474 195128 211664 406273 82945 262730 1685599 504876 124453 182195 156768 852306 754723 728018 205957 190250 493791 356111 39710 519192 451997 142104 435193 768917 262267 137376 80365 50305 102860
linoleate (18:2n6) 72868520 53348588 78304916 131206096 29881197 118039057 63475730 55628433 73133300 216109764 220744541 36466160 92563212 45275295 39031249 75780881 42987372 48387678 35529067 211396809 1241615188 525733228 1347706386 924456644 383225448 826455909 536253235 423400809 342494620 360869133 464931584 341023212 670330910 721917764 326988630 368508435 444580380 448775527 326814491 1001904856 63241671 9336337 109439074 194267478 53224000 721692888 63121163 56588436 217607701 64764021 205031798 183244984 221319898 92083393 114479610 123780376 66875396 35243210 77832954 53093702 454804832 742684895 994796733 480816696 446882437 296247565 251002913 418672594 559687446 765768904 515417508 634559922 440978977 885404932 710587202 222184320 501074409 214158929 261795205 374473499 248348762 41024323 71103728 72945167 82006380 49570869 78398567 249810464 104630975 53066679 34086698 125322961 42556738 413500844 74459162 212260733 21543545 159925773 348250160 127174349 786780313 643291101 1010553826 774618119 721698565 883724806 691442454 404548517 470726585 256883301 866911818 278177008 678474043 172809105 366605338 208635442 860826291 1330625732 73362968 1272599430 1762217760 1307178420 1631162349 1494033683 3306295837 3973144406 380506883 203661570 2808354745 661004380 2041841135 2739943364 1075039462 707787204 590930752 939188187 1359087397 587944057 490402365 1336468415 726593858 566222243 392846773 993702408 1325061638 595227971 625886789 577240885 1762922208 816387279 1453254376 3566473437 1470304296 3583924792 1497942389 1369453881 3728741066 3169510525 2905419938 4224431149 3701043196 1666520239 1395502374 1431801572 602776317 2405754592 1906344340 971801809 3378013574 1042044863 749056664 1233344429 890349152 693210150 1328972508 551401710 208710845 850479439 1829785479 393986106 1744143533 3166593967 3007967512 2138156983 1502442585 3751808632 2121565732 900794715 1803383783 3527481431 3757617140 4169925178 2441751531 1314073739 3835449624 2625814689 2208388043 1111890316 2002498275 812048518 833310950 612435531 1347868953 937637865 1492559869 1752754386 464958140 445765268 762127179 363520061
laurate (12:0) 5473291 2998469 5420002 20449580 2217751 4642240 21557677 16910487 2965027 6490680 6996118 2733600 36797168 2860307 3333987 16102833 2005800 6106498 3894679 19130499 18560449 6995564 45372555 12575673 6072666 17958690 17764418 7808768 4172791 8787375 13190023 14112604 7505348 5569820 8557966 10387092 7274896 4980149 4911350 42331592 4472945 1863451 8901773 5994578 4063027 53420601 2696061 2960017 4306804 2737298 6013337 11773519 7280053 6291243 12828905 38465045 5024543 5794761 4529682 3558449 6364845 8154578 31190746 6137020 5625447 7709746 4214721 6039682 5552972 22545595 4639749 10591526 7802015 69499168 7922430 7322808 22091739 2748264 9859193 15072971 11532538 2803992 9224265 5414238 3897128 5556853 8017250 19874864 4169110 3074634 8150088 8251002 3094269 24131115 5119835 14289143 2318138 14625694 17137958 8704163 13900572 22314770 17663553 11189596 8343441 34621257 8309831 6800793 5321736 13218825 6107651 14466941 14377257 10263959 14076790 8233207 4086367 35632616 5127415 5070092 75937898 39624748 54690460 72585317 211928488 98963494 8782965 19727129 60846059 28421567 34079997 31341849 26461183 19549581 63458582 74234378 140388838 11910433 26073631 22432077 17244870 31199887 34582344 23181820 33384257 13617950 6572136 16060396 26743400 17280074 50747810 172622499 34698305 45407973 26082604 110498415 60602050 38154364 92394827 105067932 46059553 75464539 64238152 99737269 24944335 89226974 36789945 24671905 22515317 17608983 24542651 23954053 26673511 8789875 24001703 28220648 5467162 40592227 64044695 5564088 37997619 105360811 29138524 44919783 36168756 77454632 48212905 16210973 44699092 76509510 311797017 102507959 31889776 23675842 84092408 85179696 29741324 15946214 32444055 17232303 11915745 13704022 19748073 43559022 12246791 33939072 35041486 35298649 12567889 10160265
N-formylmethionine 287348 232797 199351 269694 180390 273445 345510 371294 257775 188257 304872 252546 231635 222944 310839 227581 216779 198448 221055 276910 253922 280364 330126 459437 306135 269479 194358 272846 273711 512098 298437 257003 247312 249038 254304 238995 229694 247048 246925 258194 228956 109501 183479 212004 262920 243015 202116 212829 329179 309107 198341 333069 211057 187494 274593 224497 211757 280190 242821 314409 312041 351995 348236 377140 248102 280106 285347 223436 261102 312606 195692 321711 265428 324728 313082 288929 377231 355182 245057 312607 248155 252920 249909 233956 286242 244995 305735 223505 163140 210547 152268 389076 311166 301600 312200 195104 244307 242326 240072 239039 259894 285141 240841 369906 303298 303709 303206 283153 257817 331303 299974 341579 269486 259495 410229 177982 253027 388000 191395 189448 1761797 1768733 1542010 1538586 1480369 1384049 1444839 215037 2903364 1437489 1588217 1377442 1328920 2179982 2048801 1781157 1651960 1568477 2215896 1833389 1754347 2434315 1661400 1842625 1884076 2890723 1827397 2889163 1638895 1807236 1558415 1801594 2295872 1565933 1575396 1573459 1827957 1489892 1464924 2228443 1610194 1799603 1545412 1936627 1834495 2183288 1654493 1998101 1832293 1635028 1940275 1846046 2666655 1770606 2344513 2601643 747646 2759007 2158001 1681427 1770656 1998525 1222817 1594948 1448736 1732040 1538531 1418716 1486195 2282737 1436505 3196849 2423754 1779823 1206442 1566798 1905039 1954623 1767659 1849304 2528742 1625439 2241453 1687447 1878236 2169120 787078 1661106 2502095 2448807
arachidonate (20:4n6) 7438499 6217807 14752714 5263296 4119308 6206370 3798004 4026249 4900633 15685647 14760162 8864901 7790754 11303166 5136420 7281315 5178042 4534768 11969583 11857067 32472957 13037313 25544948 10006843 10156768 13624196 12032426 14561860 7843935 11313520 8957497 11858059 10849479 20351627 13433636 11131520 12836833 6489390 12478222 18301429 5532429 1948158 9094661 10746941 7615658 16089457 8128638 4984861 19805630 16287941 15230499 12827975 12976152 15589469 9386044 9256449 4136986 2009977 9847994 6605071 5086898 18045983 34669749 12871015 13816479 5947184 12755379 10154237 11259496 18070227 10814434 15012417 12032753 34310412 13955502 12885233 22061671 5939877 13247669 22185253 14322930 7595685 14262291 4745100 9051960 11810120 5332129 11223529 7754814 11921852 1493348 6677187 11714197 24395239 7009034 11094953 6423570 4135983 16615338 12093627 18747177 12631711 20224903 18521289 19851992 30544102 12549123 11945869 15253075 8274754 24872208 19029371 11770891 8219828 9579384 7527404 67221331 24435187 3264519 25356341 86402034 49127068 69827921 64581524 164034479 140637852 47366361 5891718 92459049 56795744 74265978 120880792 89118862 41893364 51399190 42270669 44507533 58304220 21869256 101052203 43087925 52818918 45163426 97658116 81130145 47486251 56018487 57455827 68268291 71853273 118636910 137195733 95752394 274651101 61637580 73536975 133984034 179588279 146157836 191985925 146379579 96142880 74202981 84903572 40184660 118831069 128479645 70120865 124863343 66450399 44166689 60592213 74662532 50541314 65951079 42455307 6897391 54989433 73620421 54176647 78996055 131322457 155437478 77325340 156325082 116694522 71375355 61313108 75267028 205668778 131584790 267452736 186639305 106202558 107445988 125949617 75361744 88210507 106575925 91329990 72122163 43068627 88814330 69727318 66230586 58926249 35607089 31947076 103296461 31871620
3-(4-hydroxyphenyl)lactate 1726847 1189453 760006 1441745 1210882 871007 1631563 1936966 948133 553222 1600039 1808735 819425 1358362 2534476 969832 770418 1037459 859745 1018841 1115457 1291293 1039327 1424580 1247843 1092221 939233 1788886 1101930 2268128 982835 1330888 1109131 718635 1753053 1119919 1161907 643318 1217507 1690660 1077398 661136 1142273 755235 1551617 972762 1150504 836757 1930273 1512645 694906 1259661 588672 669968 1649349 723642 1228644 1187864 819170 2396036 1006661 1672638 1232194 2108349 945052 1893795 1230063 998591 1147099 1651114 719545 2348434 1929011 2250800 1172371 1553607 1482337 928459 778966 757554 1445036 1942564 936275 1419889 1205267 1384006 1406713 1226602 1085461 1367012 633494 1446609 1390915 2211968 1940834 743876 922730 1138797 1173598 1232740 1164835 1423769 1614696 3683380 1489423 930198 1727849 1118244 883551 1191352 993863 1572978 1050778 950925 1346191 1044081 717571 1397274 517978 1391520 8273029 9779551 7426251 7788781 7777113 7575779 8111276 929083 35793940 10537614 14364009 7795514 7858248 9379908 9671990 8845144 5897543 7288405 9742582 8889694 9399428 16379629 7242720 16327500 8724718 19820681 10791691 22352853 8652893 8260124 6091414 9382751 10813577 7410687 10236319 7789105 9080640 4756912 8811484 11940763 6112901 7127121 5712656 9520207 11422761 9460379 11238402 14053115 8135691 8480144 10730376 13738212 12041545 10507355 12085518 20411497 3808244 11059521 12591828 10006016 8282201 7714081 4291871 9016842 10502688 7981464 7384251 5885176 5046494 14487197 4409309 11582791 9428360 7075161 7750616 4926818 9293571 6892057 6629209 15914776 12144944 8323242 13972868 9996358 7702034 13075649 3715266 7804177 13142565 16851338
deoxycholate 279372 1246926 659130 415497 561677 263208 242473 459392 316969 825321 398085 887944 545922 1072935 583846 311466 317662 1079356 1651910 264586 365128 187486 152547 355165 136302 235470 527215 261668 249260 252015 375184 715991 341422 371960 873713 621399 843897 556306 935760 271347 760776 314354 727654 421326 785555 809581 285805 624553 239420 512773 572369 58412 1261484 509322 349662 579729 105378 264929 365968 311085 452686 403590 297749 391301 1568321 510846 729181 292260 387739 689422 602292 610644 419102 271764 339239 257381 708804 267007 475483 341444 422327 23407 460754 453330 304119 440249 551474 471247 72679 247287 85164 793020 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
glycocholate 572213 411775 840628 685696 293864 2740233 867214 473124 207460 727255 279327 801029 73685 424555 513564 195889 889784 367155 537248 164998 77192 105274 311265 408349 50491 181763 103638 107450 33641 29895 300139 254063 264896 572957 84090 935674 1082576 729569 955453 902592 523200 107425 478322 1527250 1106039 220190 1580625 754796 914210 221656 73527 2030197 738059 270343 355891 125766 67622 43464 280986 354616 152018 74247 52998 79759 143326 601891 30923 213421 143287 580340 41187 151498 102197 286663 452701 1916871 1027945 719408 1236470 455561 480343 491631 509590 93802 1066883 129374 2234573 623111 186418 224002 279221 2830849 304781 4339166 1348493 69369 544597 123080 43847 249970 37972 145130 361983 2590598 55156 373093 2257874 9140891 989348 2806863 1385049 1271708 1463143 1359577 3332852 1544939 17301626 261911 14083092 17348218 6155555 5425352 1609687 1886074 5369011 1111492 7880849 2394794 2844163 5041322 115247 7825248 6041738 7218814 6770817 1875298 6268339 4121716 5221575 26241252 4935387 6072369 1691705 2000374 3194599 2024604 182289 5824894 40695099 19148402 21201826 458524 11978273 1653810 5357729 7634444 3307511 14358668 633383 23287008 3963898 9510113 4108418 4386469 5405867 11755788 2662183 3731719 7692046 16760980 8175821 1538894 6529551 6273928 2632295 19786194 1424934 20471468 13555069 3436371 5514835 3257166 646256 6009769 3963959 1506960 4333694 7614547 5323261 9792033 19582873 10272200 12694087 1814247 13749968 4078973
histidine 4245702 4137566 7127109 3311628 5375390 5423120 5870550 3833079 4722786 4362738 5689495 2656555 4837490 6045808 3960282 4114411 4291937 5395727 6908097 5101271 4837971 6639832 3488810 5265126 4240845 4005182 5020750 6585707 4386877 9821437 3905390 3769367 4931166 5987144 5690205 4532636 2735059 3750377 4087446 4089724 7726896 2553637 3740017 5464058 5762333 4919960 4122636 6908805 7370484 4638330 5610094 5041285 5395143 5670413 4448913 4331537 4770049 6710259 5917029 4077696 4796873 5593917 4145623 5257494 6073012 5511956 5191101 6141829 5605230 5481903 4621123 5725779 6016389 5028820 6262618 6833298 4759918 3278415 6167322 3670959 7030630 5665953 5188518 5903315 6547168 7231372 7551652 5177699 4697835 6440100 3361442 7354524 4084019 5797529 7192704 4246530 3952428 4759921 5926997 3800408 4124536 4096436 5471732 4618556 5930740 2682837 6249400 2993510 4223802 3647626 6591340 7467219 5292640 4961721 3616451 5409995 2354196 3854329 3900216 4971211 28566202 47269954 22319194 32602944 18842672 31551682 44497511 4820526 33039423 43040008 21655651 32577665 32025542 38433589 36022742 35929323 28399005 33000002 39871355 26714982 33411951 45308339 48174201 37648841 28569823 45247469 49660500 54558338 44269107 37668419 34467187 22412716 32130587 18653051 22212604 31687383 21820425 31224582 29783497 30795561 31739131 45082344 28361393 37136816 36640120 30946989 31671339 31068931 43236515 36326080 33231247 30206290 36037134 39954376 31512596 41646682 26547964 39323879 32198869 35292825 30124056 28936421 25184936 32174467 23683400 31283984 38185014 29996833 33845382 29566506 25402734 30878949 38923528 31110068 31195331 23807760 30245925 39147789 30080448 27482313 41339189 39357548 33936104 34190880 46580766 35825303 28298033 27937338 35775154 35775701
cortisol 86225 97679 186876 124346 142485 75036 193667 88657 215653 105744 70127 170675 160682 187629 78953 238809 55183 218186 93144 160742 378150 326516 350509 387746 150750 443135 296168 82079 305316 463178 267462 201877 365507 398937 41800 295868 103831 340775 227384 282406 73416 47038 221151 297277 250759 215303 105763 65550 151180 138824 200253 429346 120403 187149 123465 162727 69929 270498 626669 74159 349079 286305 265773 295158 69533 136935 270252 219568 59291 315184 165904 205411 308639 209502 113327 69340 104252 144601 417080 137931 158041 32140 194228 71147 66135 200429 70838 174607 93544 196761 113543 101455 138640 225305 152554 161518 156213 413946 332667 368467 394840 432132 407650 133631 222338 357252 400379 414358 193850 606031 207229 165315 133024 161197 328366 447623 516877 280825 76913 3786850 608247 1720211 1047280 1424141 511307 889901 312740 2531073 653692 986550 554260 744822 1423969 914910 1153240 1095577 2076703 784376 1991930 916595 2116616 850518 1022150 1747376 1440276 1044951 1341378 759654 1694938 2500488 2474236 639319 3903131 2617823 1424611 1037442 1965647 1121951 225238 391683 1189367 2711685 910731 2704737 396384 1014915 1036271 462974 1469180 1071993 821060 1107617 915566 1661254 718602 343514 736459 1490960 293692 2727379 3390541 2408393 2289249 662993 242470 938469 1167736 660702 1880374 2500144 5488263 1031072 1278957 1209224 1334198 146152 1941330 816848 1109312 1705208 385294 2392362 1814270 1094394 1083794 498114 842187 855901 996465
malate 2752292 2342701 2642443 3161105 2871204 3199959 3283316 3710899 4933887 5712922 3969158 2521849 2937261 2566474 3191594 2352231 3965842 2884822 5200090 4365549 3011574 3409767 2850484 2621028 3623837 3105538 2014912 2247306 1540251 2812220 1193614 2871237 2882769 1253184 2649465 2369775 1795420 1676824 1812975 3576790 2495569 1877839 2331874 2983349 2894326 2846555 3292508 3032600 2875964 1700020 2114794 4547912 6423243 2503985 3574939 2987514 2229430 3628009 3127404 2431251 2660183 2555154 3261923 2524518 2714306 2304746 1997973 2580531 2674402 4136729 1588674 2649103 3482355 3502636 2210865 2468829 3000730 1709540 2243153 1757366 3166330 2870830 4732766 2189229 2920181 3091543 3852585 3718950 2949849 2361765 1749931 2315091 2047065 5020779 2970160 2739799 3836634 3089491 3788940 2818428 2383766 2783016 3012796 3733657 2840753 1558565 2975258 2204689 1986710 2394144 2336993 3095210 2497169 1604538 3028716 1599498 1563319 2850839 1037850 2345053 16871825 45734624 12301643 15080194 14146118 25222117 21206278 7886017 33257266 14294666 16116482 13847283 18109276 27636471 18845984 16545137 14959899 23347178 16440352 10303102 18911931 21507090 12454320 17303282 14004373 24094729 18265156 35154030 14562186 22964795 17218891 15810404 23876090 20853344 11327477 29844641 15691331 43666238 22364679 16730217 14267773 14006626 24173596 21330509 39150077 21378204 27360225 16508957 16653901 20420997 23803911 16857973 18381773 25177135 19270058 17818465 13172403 25381678 25788419 16597545 14780180 24977700 18557331 18241703 25479733 20470771 25579189 16553450 14150362 32278344 11959812 42820871 25220866 17185027 23813884 17459593 18885991 18823117 13025188 19856339 23378697 16603357 14576166 22471108 19852785 19009833 15169732 14419806 26836191 28197602
palmitate (16:0) 208225628 118711941 156373236 187937235 92900239 168973276 188908459 175473946 119747871 369410995 373245415 111710996 266679175 135034767 116144529 214731849 103879986 168838026 111569389 444349128 1133385665 496969683 1198849723 662067519 343971657 876347933 610326018 490185197 340999748 317532788 551665543 585487678 540981770 656262629 377307186 448278136 409566647 383804570 360944964 940021263 122530168 64443973 177295743 352498461 130615443 1077971210 155197557 108166249 450860509 202772257 289760524 499435888 379042935 200612878 266101973 381648209 126537501 162634237 135549991 158066803 357295099 599501123 1116727787 355741821 453969734 272165452 200283101 341238711 459891455 804486155 454286483 470192817 495421559 1268233855 476735451 326682941 885134813 246498449 485555841 608964619 340387234 136437566 234733603 144146322 142089846 146621513 180102168 471111638 230405447 155709134 132491639 222287787 147498492 622146244 189138355 392928598 100018670 350737081 570148473 262464184 802279866 608841033 990217098 714965065 651485202 1323843953 573941694 356060915 359279402 441191021 639054596 451294117 603744556 348890145 583565230 299083394 1014601178 1384235984 119010719 844582639 3206475072 2865931672 2909000386 2946506167 4861738312 4643624920 1195790516 991046881 3692202628 1539695708 2735668316 3706147808 1866568948 1396725100 1554567091 1601069338 2963121076 1377816399 1413234482 2435603058 1795761763 1752334724 1349008219 2075310467 2128217924 1298406982 1163805127 1348707809 2488826599 1485709290 3437340722 6399253395 2609597079 5285393270 2099659184 2896793271 4065872892 3286691970 3881360754 5553247906 4748507579 3136612572 2863356849 2121171232 1552731634 4058585350 2693105048 1835646474 3193402663 1679852034 1774286012 2283377716 1834342371 1134661137 2500478116 1399211131 832020129 1946020170 2203174071 1037204871 3790337818 4520228085 4544548530 2327583686 3388936386 5455696994 2570462345 1898822559 2789217121 4844565534 5127974999 6593909946 2873659093 2471766516 5560013889 3813412480 2875684379 1691097937 2965099672 2192970899 1693880467 1382191550 2009228800 2416053700 1785006865 2625510068 1440563577 1558029844 1615613038 1409545269
pelargonate (9:0) 637440 688001 545454 438459 467276 726653 502262 576103 526001 662226 640537 455193 373595 355860 493978 711588 382634 398842 431888 385218 632829 523200 699026 771277 475369 294386 358906 187605 374661 448259 465892 470138 407805 290614 302467 198399 240187 347326 450651 473582 455775 293571 590733 372897 502334 331370 352854 221999 1049743 548690 394340 531371 602034 374875 360357 564287 297701 257444 374140 543356 263033 328654 366126 348573 345518 272698 286467 305116 355951 291657 379132 420288 524875 318684 345179 274282 290660 242769 214760 828955 433114 424374 690321 344746 380915 513822 581437 404860 394509 398515 289755 515864 390618 505129 454813 633408 412399 298271 304818 380436 328650 448252 513330 426976 415807 342980 316208 303449 385971 433531 640528 495259 451538 490405 416174 528760 554343 335327 595568 2244253 2550898 1928138 3215707 2334391 5334966 1916581 1492066 3318180 2056718 2119842 1980923 3019043 2788863 4230457 2364975 2121913 1997861 1934855 2328009 3182144 2666545 1963308 2935119 2678183 2366420 2363169 3632271 2450799 4702121 3089471 3353582 2963337 3173296 2418719 2751858 2591262 3231544 3502691 3194438 2527326 3465129 2516699 2930944 2464099 2616619 2951285 3439101 2729501 2178070 2053662 2487436 2190290 2540798 3193908 2685922 2090362 2548889 2125044 2382603 2433758 2698036 2814000 2552687 2863245 2326446 4082064 2759395 3640184 3585135 3219639 4985436 4545400 3534938 3816475 3050714 3106088 2488002 2713827 1863889 2084336 2223077 2291573 3819800 2795821 2592164 1986147 1987042 1840108 2210394
stearate (18:0) 130169165 84986992 98097986 120364841 68996756 127349645 103074524 99236770 88820148 166754558 156144762 83561819 120611407 91407405 95794187 119069089 79252821 94437043 105263665 198164485 578921348 253177595 423950889 325508496 181698409 307104996 267603021 200421076 195279879 173084047 196345152 279758493 314623091 261122098 190479585 241432062 207881871 181033750 188706046 366771630 82836169 56111085 113125950 209289934 92765848 393024050 93333960 74124773 276913117 144642629 111829155 213018514 178632375 126516029 125024757 153994663 85856623 123876668 91597149 101808627 187453236 260824874 395204956 205147797 235098933 145529145 152070734 189173341 253336319 289689045 238753512 237485347 234599517 412852244 213512585 163886818 319148212 178603129 201425528 259540219 164527415 87155116 183779318 100603293 84978212 107491144 102559244 211708454 147405588 109220749 94160667 138151424 110920501 226630012 123895077 223327008 73352056 141094446 273109330 148402564 336204646 324396519 407640837 310765652 334264845 431462873 299992974 200840182 246269358 185509252 271852302 161160344 278483304 157929428 240928246 173733604 617838332 506746181 89762940 462026366 1627599119 1150999187 1538309761 1437253831 1922752474 2236263930 687706264 546829948 1688151431 815773517 1087163770 1551886540 1206127022 822422057 816239478 1023459649 1097876271 926099514 715441966 1339403900 891847361 990591582 727688913 1149813888 898763681 762358451 701462244 787692753 933389755 808723670 1309447603 2466820931 1580371223 2674437830 1049125538 1272460970 1974188366 1311060334 1832876988 2353629444 1939402226 1448738080 1242778664 1206736335 852348161 1662518174 1329090933 1027996038 1438483110 920279824 817169437 1221018376 931247285 670353068 1243285177 702398872 508136191 1045267031 1027881418 632718973 2024495802 2049943853 2893869267 1162880076 1344923308 1989136930 1369752517 960556130 1355181672 2025265593 1947144038 3168267660 1286443383 1284730483 2215158289 1878266549 1316800228 956522994 1357191147 1111766484 1062713568 960193057 1183557911 1139764262 925335996 1558788558 791198536 823302193 876521935 669175491
palmitoleate (16:1n7) 17633501 7818525 14642916 15115023 5112437 12397514 24982682 16284126 4579998 17245171 78221424 3623083 16564877 7273875 5591346 27607081 4907982 7394461 3663365 80319053 107047248 58152387 296396851 75511546 32856450 143480809 74004188 80763529 29997364 46689628 70508017 71884678 41865645 69592913 44338526 49873557 46629376 42768677 35718745 105162221 7308306 3178113 24083589 35841487 8759769 145725238 10330426 8274426 18941786 9226960 45373619 46714584 17277166 17561845 35077259 20280838 7205321 10510821 8370961 19338148 22285072 64594154 234161599 28685412 50517581 32610940 14442028 45603310 35360411 121695579 38423736 45731679 50993306 247045973 65522158 53910031 108826315 15984366 68209739 115411949 39469955 7096430 15926977 7737761 6233148 6639854 23018555 55227542 23782105 8293232 4569569 24856611 7655547 87846385 16398767 46571588 4319811 59418340 91191591 25978499 116328782 49502376 95447011 86823021 47924848 373263288 40607468 46352460 23891597 74816778 66845466 87741124 63452927 52794462 96161682 27431884 49890414 279630257 6845232 38966097 347046889 172041102 382292305 427923956 981705958 1248705502 59946666 74864404 557079134 132864097 492056602 514392143 63111174 59238593 59817041 71393198 345803662 56075624 62784725 385779503 92078152 92811400 92037551 143922405 485760846 101475357 43605775 105959829 330822392 151633052 483888927 1622665231 203177161 484906895 178306277 99192488 663456636 595901751 589286970 1090993455 678547473 250423480 394723150 112044807 58721762 824194504 354220045 217882416 372817271 182902545 150146676 182609132 233074532 43892705 254372151 67678548 18855632 129545828 323021815 27169531 393898250 1025858073 454903521 135861172 435305367 864345108 123759121 124722400 257365898 603916753 937438144 909408736 123093150 220193583 991819404 620618094 291238823 154820876 495716258 114907238 108773651 36338912 155572555 240027378 95941867 157480735 35520415 56229674 109167348 33380520
phytanate 162465 93745 155100 94826 246252 108260 358636 428823 117571 178559 116472 93428 206713 152810 220754 131818 40006 121227 75791 397638 535301 257979 344426 179569 277989 128440 190459 158123 258786 86010 412587 348600 148934 401958 370816 118924 114045 92341 165613 278108 47123 152258 87090 262187 247267 235424 76162 659546 279865 86730 611950 165478 184602 259529 332715 172075 213728 114764 88789 206159 336113 335178 403031 207936 260501 309161 158100 179139 388562 112093 297869 401017 608188 162732 110275 187033 115045 166517 398692 224608 168802 366828 204377 101793 66256 54767 399228 80199 134661 34378 234068 223550 185495 277270 341793 37228 81725 319977 134089 449529 227538 448679 484557 849345 297252 442548 114804 311882 99895 179022 288098 184429 167441 321658 269520 355935 411494 52368 398499 2596883 3570662 5317099 3192546 3582579 4453291 1270302 623844 3469418 2498674 2303681 2910579 4737943 2373676 1669934 1620560 1437175 2972353 1205034 2084416 1602863 3037322 612900 6616240 2156282 2372664 471316 1631057 731218 1908415 3761173 7737817 3609324 3823374 1751297 1900153 3636894 1255146 2151994 4872190 1713930 1368662 3520009 2342574 6409742 4202246 2254293 3613392 1514179 2321598 1392079 5966260 1848939 495624 6442143 1330719 198315 1330165 3677397 1515048 9386648 5548474 1120709 4195603 5005622 1652367 2063436 963084 8080516 7244981 3080290 13260400 3139527 3548593 3616887 7910335 3758411 4417713 2059691 2119431 2103033 1037437 3092687 5867001 482814 3610251 1194016 1668462 2002761 985195
pristanate 39535 39606 130039 30344 283183 53443 302037 163697 103046 199812 110382 270529 32690 271835 71217 59872 284871 43491 261827 260882 133784 212494 118711 25074 93744 201147 159763 280410 261671 187742 56935 284337 129531 214701 72164 209128 80986 112138 312005 221752 109701 65820 155232 96517 135338 108183 135890 57889 140426 289313 254447 179191 302178 103793 350265 249489 190188 102122 141907 237339 220522 305465 90283 250674 94623 405797 192591 169312 518746 321706 567715 243386 305411 477738 81234 158091 303229 400650 250670 394707 202638 386643 216400 583296 234283 369250 609067 552941 257085 392379 382149 360180 369809 325971 676082 873525 409435 849043 582559 925423 372968 411997 550399 315793 498310
myristate (14:0) 15949791 8159406 13200551 18401751 6443499 9228213 29252679 23587346 6838458 18660102 27682171 6464485 21478090 8752847 8517150 22943426 6056673 8769932 5200284 52396985 60628139 28808595 125151632 39699970 20756716 64650306 45263505 35588354 16007552 21950043 44624536 42097527 27651805 28997723 27877855 35341552 27071903 22605996 19011603 72335176 11704193 5601035 21001869 21642629 10552596 114756853 11137412 7401900 22759507 10969907 21429198 39386123 19836152 15290210 28394774 26317466 10455398 13448535 9248976 11788315 18421296 34170376 107836265 21351375 26443752 18255929 11051156 19404046 20432894 72504497 19072704 27780462 29295899 158666635 28018807 27752319 72973171 11497534 33978148 62505586 30473983 9432625 17901766 11453343 10561471 10005127 14763181 43650230 16766526 10089071 8649949 21116768 9031516 54491491 17254849 32712826 5373208 38395100 43635737 19461896 58670238 49252113 67669084 38975328 29574272 151300997 25615473 27250707 16264432 32968149 31266317 42187733 34714365 31379088 41456614 25166114 30134063 150125465 8614979 25351905 329067809 219058882 262966946 314237224 683473490 601636964 60530475 80973155 289802495 102717280 227450098 217046297 143311284 93649827 90963062 115220725 230608098 61270525 55677265 172349939 90600733 152699101 84127139 134735962 177136270 70584819 43370353 64056120 172344264 94760468 397766268 1079605316 219649297 305363978 114125560 189446921 324973490 255623104 373181852 590229628 299004220 206872224 292205221 172407272 146252642 353025824 153762244 124064902 191257602 121232896 130890438 139618210 131392908 47932598 166562575 83726306 28934294 106889918 168871480 40501769 271001485 623861700 274546863 190407708 281342199 382080951 181683340 103694257 239054176 416608783 640270172 686569769 175972010 181134595 547609853 408543976 199606416 94905393 273378706 102275208 83396136 99799669 111209520 282118376 73395478 126237176 87911236 95952132 81577549 51176904
uridine 1830220 2430979 3540937 1810563 3342434 3400151 3950295 2324355 3090256 3118508 3374149 2876869 3230920 3119635 2833132 2896236 2278084 3405959 6275461 4590266 3207623 4059331 3087592 4944559 2254627 1871211 2954722 3401661 3183198 4720567 2883525 3179529 3391910 3616609 2997888 3122969 1812545 2763114 2416210 1998329 2108702 1183296 2794998 4312890 2278820 2436581 2115647 3918736 3148379 2942984 2376865 4968098 3341069 3267547 2791071 3536715 4104934 4403046 1450977 2341094 4024470 4423605 4180017 2404737 2748311 3500432 3048743 2409883 3849048 3404212 2520746 3867820 2990638 3439937 4569111 2500327 3621917 3182707 3021853 2652460 2084773 4397401 1877503 4319536 2579938 2948975 3201854 3585420 3764561 3324914 1253186 1806152 2908343 2432578 2250014 3145074 3743997 4162039 4159134 3205712 3520502 2716573 2101289 4512009 3355938 3582671 5616081 2258925 2389235 2649181 2760898 3814128 3379830 3460939 3373812 3572600 3280798 3198665 2057102 3107823 21665552 9415801 23775476 20728060 14831408 17680749 19522050 6278181 14082747 22442570 13186924 15436608 12713324 20749912 13697127 16130145 23996637 23204983 9705418 19686921 12011205 13949948 20449404 24718722 19542571 22789101 13776028 22652723 18808944 16597135 34233394 20014587 19874106 21803052 19256173 16111711 21585340 16736712 21641951 18036972 20310917 13858324 24391855 15374128 15003976 27282441 26121529 28170154 29017234 23350664 10012198 15437967 29653217 23537810 12507198 11638121 5013663 14485905 20002590 12187993 26887396 27556835 26120185 18248062 12897934 14696560 22020459 22530499 26180859 25152571 21613937 44320328 23046675 22972985 24760822 22664712 21686728 24088519 20744211 19120560 24678613 19446944 31097181 24807934 30921801 13518819 11649785 12206601 26965876 23662286
pseudouridine 1296874 1184047 659766 1359712 696213 856773 1112890 1214025 968825 924672 1083046 1205655 1020555 868905 1023567 1102125 1003950 962419 1154798 1179702 1215047 1183588 1420654 1344591 1410079 1081689 795879 950850 1164415 1549177 1646491 1112802 860859 1014300 971608 1010224 1086238 1014206 557432 1121168 883866 597260 1044084 729937 1040039 1229226 1145533 870464 1379213 1234477 1322653 1206941 1080743 823052 966128 1010410 1317554 1339221 912572 1340453 1317932 1038137 1549769 1638857 1142060 854199 1268629 1050365 1112194 1374703 915569 1315621 914303 1209585 1054152 884806 1306114 1213676 1281170 1495558 1009790 897162 671475 1308461 829201 1065716 1336774 1128123 1149641 1115102 913639 1163048 1462635 1113334 1488420 1322843 1098967 1263944 960186 1147524 1102419 1013934 1160048 1067803 1301373 1289242 969121 1434218 1120909 1149650 1194944 1289437 1056985 1140123 1579597 1077562 1497934 1489960 865346 833783 8994177 5748996 7635492 7777300 6604216 6463340 7219837 2193536 11937631 7263988 9818278 5511516 5519317 8885452 7842260 8109445 8618191 6970652 6668577 7797725 9443809 8708371 7754389 7907152 7258619 8642890 7257567 11173351 6877501 7424347 7491537 7699139 8353667 7150971 9489724 7168695 9011943 9690028 6656262 8799589 7568243 8182485 8829738 8131264 8263003 8177840 7111757 7155928 7745881 6821429 11219999 6424991 10462809 8145987 8540161 8539888 3076670 7656895 7817855 6653812 8330228 8650482 5335039 7928569 7396664 8176943 7988051 6923158 7712458 7649847 7490626 12457699 8103815 7527151 7533006 7886213 8026812 8578501 7403595 8711698 8489894 6409656 8948308 7783392 7351279 8978123 4829296 6831627 9243157 7440306
caprate (10:0) 4474793 887721 1564353 1892395 757972 1222519 6502915 9060774 714636 2025721 1816453 1226411 3406053 923705 1149524 1894452 472897 1080361 1201801 5705910 2153332 1503753 5407547 1596685 1277268 1963430 1931380 1410419 786991 2190347 1686994 2196839 1761458 948648 1491962 1543748 1008762 1136768 938636 3254989 2928037 582656 1635760 1893450 1596002 6913937 935284 931934 2730142 788303 1200679 3099587 2453707 1753928 3301165 3582945 1630041 2026161 3639695 906206 1190372 1411299 4736792 1297395 1100995 1237518 1253520 1004133 1145792 2393355 910398 1642716 1341580 6843387 1965406 1649051 2609369 464609 1388792 1888286 1813788 927168 2377708 1666834 2013833 1046577 1532782 4198833 948190 1096237 1062790 3405187 868112 3599480 2394067 2422520 518090 1617892 2860998 2016680 1913696 3555938 2337022 1475047 1258648 3583350 1186985 1042411 1103594 1709914 1015176 2090017 1415751 1266954 2044467 1137046 865448 6761091 478627 978272 9668266 21775782 8624301 14542699 47649466 22946812 4460744 3533890 21624085 8201656 8466303 8076059 17534623 10117556 15217655 10635299 14046710 3366517 8971864 8397262 11654274 29691628 10094955 20345167 6156203 11098279 2535011 35031310 6869722 7757182 13459261 51669615 11055072 9115207 4161883 13656820 9868873 7300707 13861982 22554002 8823396 13177463 12659430 19974906 13380220 12967996 5492991 10574974 6449243 6496612 14722057 25137853 4617175 5559625 11280604 14504816 2286485 17575152 12185214 2406143 11791580 22581475 9045746 14634709 15991067 13293106 17069571 4713353 14144782 17969351 37568963 25071876 15239050 7756111 14803311 17548010 6908863 6025855 8262902 4273115 3935305 8365995 9991974 32682749 4482158 20849581 13906843 15860335 5230620 7712666
margarate (17:0) 4065657 2220862 3714210 2897120 1944940 3405545 4718368 4018435 2306077 4759155 8093427 1752015 3176506 2919095 2409011 3484200 1762335 2250867 2014377 9418319 20324882 10193625 19225800 11910013 6302074 13711872 10765090 7842880 6666459 5942870 7947689 11661733 12334343 11657639 7623000 9923565 6096392 6660265 6706300 14970608 3559531 1185557 3562677 7163064 2788821 23812600 2861214 1998744 9950585 5279359 4801747 9790860 5042514 4331589 8304430 4646506 2565860 4031961 2405366 3019760 6160349 10431023 19780337 7015457 8944625 4841779 4282466 5595809 8811182 12718620 8446757 7769459 9593153 21686578 8467301 6638821 16551425 7058480 9226918 11226297 6881373 2848068 10133845 3014798 3084833 3117011 3691019 8075055 4119685 3179244 1730760 5608884 3562425 11195212 5476900 7950729 1720658 8111844 12827363 4289688 14577592 12240626 18297444 14510008 11908521 22946538 11074350 6992748 7941613 7853426 10941197 6043641 8779997 7720894 11438542 5837116 16801832 23441832 2121580 15824006 76929267 57763843 73583383 60173524 107424117 116051798 17248727 14642806 70967779 23847193 45996451 76087343 36946476 21589587 22491122 32874953 41324916 23409849 17122677 51797817 18275110 32522621 26906872 45306307 32592588 21529866 15938482 22195202 42365086 26938745 71949304 186278302 55833739 108663185 33462328 33360053.8 92729343.6 64099486 77659101.2 141851542 72006886.9 51922621 52998690 42428904 25574439 83465774.6 44189951.5 36103849.8 50861488 28010371 21032016.1 44127667 29004804 19560096 45755094 18011014 11433350.3 30348849.6 43728246 16684182 95222495 115109356 118147660.2 45998338 57184069 91160600.4 42126014.8 31788691.8 57701786 108000774.4 107412636 189133538.5 45491017 53237372 124632987.3 99371348 62062527 25426936 84930797 26858159.4 30134116 21740806.2 41582326 54519726 25210414.7 47281634.2 18964848 21333551 30989067 13776662
nonadecanoate (19:0) 395627 241577 339830 325438 211763 270677 376202 310580 234611 489760 406215 222324 300146 287682 262396 280722 193833 216271 292668 532187 1534011 614092 1129288 808729 457231 623520 627650 441118 448273 402070 454034 674448 772111 574429 436135 637227 414043 363359 442460 989501 322746 142968 314064 806824 279490 1162692 293935 245883 810984 487973 321098 789890 513822 409396 420736 341084 257793 357647 239775 278315 456838 609330 1211270 560060 614142 362902 408904 402546 659089 657526 505250 498479 621577 1129895 477933 469039 1033141 566069 579503 756002 449851 262593 575454 290962 260939 305542 285814 660500 365516 323914 179328 492487 381432 639365 424050 700106 211138 380316 965891 389841 712823 814400 934504 996835 793257 1533666 851662 574327 642217 655920 720150 393115 485082 433631 763150 355255 1679228 1483502 196674 976668 3781156 3176969 4747322 3665674 5074374 6359302 1342540 965042 3591716 1624768 2698213 3312773 3573909 2117142 1541365 2365367 2129504 1546936 1223536 2866231 1411821 2451112 1611795 2805437 1841652 1531261 1113774 1573831 2425916 1899355 4449982 9550367 3867038 6884704 2799053 2594492 6187532 3085249 4263471 6511660 3733426 3139348 4278457 3211753 2131691 4043941 3159500 2339988 2989621 1919626 1507182 3126369 2107162 1601772 3661964 1212737 982604 2452124 2589067 1154844 6053264 5757831 12672407 3222235 3667988 4862475 2709913 2318993 3812122 6589213 5248912 13287398 3801685 4049454 5842729 7018004 3370066 1924853 3655036 2228860 2557701 2193087 3392954 4918075 2294274 3413582 1484397 1571570 1813809 1196595
arachidate (20:0) 1500906 1308789 2827708 2299378 1863469 2929334 2485860 1383558 2548981 3806008 2697395 1390109 1803333 1897198 1549617 1235775 1204720 1530750 1416161 2047881 9440994 5353426 6438054 10277855 2721655 6988768 3294637 3733186 4836290 2599142 3751275 2545140 7932066 6214590 3541113 4594135 3973313 2870575 4481630 9747430 2070372 964591 1538716 5009809 1138443 6563671 1508902 2074549 6196504 3088211 1360991 4968303 4122250 1790190 2315263 2354993 1420095 1579337 1304825 2412914 3510161 6515303 4322888 6172543 2942201 3647527 2459491 3067638 6302715 3844442 4191947 3794029 4454149 6215864 5312531 2504537 5817583 5310776 3653133 3308740 2378221 1710995 3310516 2213210 2525263 2555443 2103750 2784788 2157268 1606189 1444474 2141305 1646431 3282732 1627896 3179049 1805716 2602707 4165074 2065522 3872316 4831276 7059415 5266849 4429186 6810421 5222242 3490248 4492985 3929516 6111973 1766676 3557297 2101100 2570010 1732413 11010007 8234217 1416656 6954229 11539532 15784070 14125570 14432464 15558461 66425539 6925962 4888342 20169321 7028674 9114595 11952194 18996948 14204904 10176829 27910626 13624886 7844981 7519192 7815591 15889791 10148338 6832373 10547587 6213731 6035907 7466630 6565236 10158288 6567056 14694598 25294694 25851010 33242637 12973486 19078782 17092608 13068221 20240605 17211636 12227954 20858577 16542453 15787353 8565229 13892901 15792828 7618652 26802781 8804896 8356536 9418078 10636058 9393238 12327976 8216981 6243585 13237778 9387766 9631585 18418482 18779551 45594107 16015428 13470549 19883798 20128473 11282376 11496145 22228000 18369533 46676188 22452485 12494140 16372602 19000946 12699339 9298055 24654972 10366102 10791649 16013054 13261548 16715545 13141058 15974435 12500369 9430456 8545135 7970061
heptanoate (7:0) 433981 562081 789779 94066 145537 158831 63450 110773 90707 425031 485027 384907 113079 435623 103901 69055 70682 73229 103086 82833 54885 96963 86220 108070 38872 61391 122501 75751 85992 120527 84680 65530 94446 72199 46674 52221 74877 69235 424614 222065 875106 78626 453242 84359 110959 134823 523294 463824 298562 547895 843148 146373 152774 83083 32327 67379 500586 73420 37713 69909 137453 156920 14116 72202 74123 177262 90982 103131 60057 70839 44083 38300 20809 51863 65872 81847 485066 1067072 814208 76255 429184 76868 98153 101137 96580 437779 151794 491773 528484 734796 80867 99964 122753 86554 462911 115808 47707 80861 113564 37058 80702 134145 82301 43731 98830 134603 117015 64059 100497 73581 119549 133360 35541 158966 309355 534480 279340 368691 425523 370065 367576 632675 350208 346704 211627 375798 5571099 478604 1074386 425859 433829 300079 343295 336953 459152 281719 320101 473156 450774 333662 344328 597447 467316 433732 371878 288014 402019 2506581 206494 239301 330161 2762231 300812 342822 257715 302422 321138 237427 310543 231476 581743 406261 237058 273646 356658 277032 357661 374857 252579 167946 328442 305029 310321 218769 210766 422777 532785 348647 305286 392117 317145 310547 354039 327412 2927680 3807805 294052 400777 292428 398518 297349 382428 144589 268311 319286 270871 411226 361169 366747 269718 217002 216286 255258
caproate (6:0) 962768 1049098 1238217 348360 243681 740113 348825 433425 285453 769866 973956 685233 284478 756315 312986 340918 255223 313714 317087 428777 268957 251472 351586 175130 271963 141402 277970 253243 274055 445663 136021 303319 311371 171091 250462 244860 230387 232559 293363 257355 863639 681937 1665143 240990 859385 300584 266146 470472 355907 794806 852975 734084 924715 1327408 303335 418631 348190 157991 377856 985684 249067 280006 329954 296514 217124 87044 216239 535951 301317 327479 246378 407101 234469 427072 223377 249010 270862 250444 306397 273347 1039434 1640955 1560757 373197 1046888 307197 460221 488169 321197 1008876 208953 883415 1036435 1277832 344447 308761 355603 168695 411287 992511 306178 270538 353622 383008 325657 279337 338593 298548 313130 267086 408197 440186 374428 331056 350547 291626 277032 381077 159344 347232 1907185 2992890 2464244 2985856 2945149 2867089 1890191 826683 2764609 2529167 1988615 2158783 12992915 3106555 2876513 2520706 2321204 1485484 2766045 2126412 2516326 3592926 1877598 3233282 4263637 2929628 1938516 4357571 2098290 2958053 1981451 2146526 1894649 9434675 1180808 1741669 1418696 8839844 2007146 2002036 1680929 1647594 2329520 1928215 1532467 1775175 1466870 2072056 2686923 1598085 2013467 3474083 1811071 1608918 3062536 1921294 911167 2177938 1746947 1502683 1453173 1697406 3610429 2679151 2649763 2222946 2250155 1695929 2172999 1673274 2241712 9007844 10117102 1527700 2377191 1915415 2069774 2144877 2366828 1515519 1105157 1912450 1978957 3698545 1856609 2462136 2124947 1784241 2047264 1763102
caprylate (8:0) 2671414 797966 1117269 673176 410310 1317674 2322419 3431023 418073 1081278 1586612 855291 1659396 813358 548585 357797 440885 653697 544890 1057667 497415 473393 1094986 283055 426232 339677 576474 515949 316839 783695 402938 754507 659275 395154 449022 436659 331329 382620 454702 560664 1874318 488391 1682534 520668 994984 847179 249816 700641 1585238 669342 740443 1562560 1590147 1213519 839453 1716280 699719 807628 1555609 1058446 503101 613855 1437093 500690 403137 359746 649998 366298 558928 576713 311670 688482 494541 1417889 750109 555682 750591 220033 477271 460956 1293604 1084014 1748245 713652 1797257 635402 1111847 1002110 398930 612836 697645 1508763 925582 1905285 1285240 605251 451767 203865 1064557 1119040 675212 745982 623706 632393 481025 552726 440230 438561 450154 624413 714232 652421 544306 677899 965963 316592 313445 1275944 102073 506868 4576941 10140732 5511408 5817015 10072972 7535213 3765413 1218926 7871865 5471781 3568346 3128782 8601880 7465378 15802318 7256452 9673919 1714654 6376602 4626181 11769815 17341245 12368090 11970263 3230320 8161878 2924759 33095800 4875096 8539384 5561421 9909129 5885960 8704210 2839286 8959782 3380640 6079852 5114397 6458406 5552668 13847283 6715587 16178459 7679730 3963675 3674513 9069159 5252207 4316942 7665603 17524742 2818356 5408571 7660156 12601985 1933811 14408495 15690230 2261140 3971453 5244180 3950605 6530828 6301208 6014884 10354713 3371016 5692329 6433974 14973678 18419796 14265274 3874669 5089552 8083788 4038393 4970853 4685976 2474558 3078059 4887425 7704530 17604658 3855605 13029225 11486343 8906394 6355085 6074720
pentadecanoate (15:0) 2435763 1775154 2880111 2669321 1759552 2000278 5580564 3730798 1950431 4238413 5280633 1819538 2045323 2323232 1733978 3294815 1290789 1310345 1631717 9357292 10402083 5771944 15660509 6775486 4101582 10415243 7031505 5778822 3440913 3560844 6191806 7000212 5540008 5873563 5590959 6280088 3715333 4479664 3689166 9611973 2803778 1597767 3737166 3442898 1974794 15546308 2358645 1911949 6024864 3291221 4309598 7851440 4052460 3417874 5326727 3071370 2472831 2451449 2298834 2628309 3498986 6670018 16275979 4380010 4904968 3462049 2656398 3594608 4217110 10845089 3689992 4358062 5876014 17223548 4531104 5187780 11161949 2858814 5869777 11309995 5225022 2307275 4024374 2642137 2322056 2189547 2593094 6769526 2916777 2264245 1595050 4319378 2574921 8313234 3751743 5276670 1556446 5810859 6785830 3188091 9554900 5554937 11189953 7619050 6414414 24840492 5011949 4239568 3786375 5190745 5725216 5973613 4636103 5274154 7425958 4139331 6937496 22929342 1865228 5180765 50274579 44984238 53280244 65833570 114681560 107458347 13718944 16100723 55264200 20360194 44242836 39508157 33878886 23142089 15640882 21763483 32357419 14191961 12067375 33246057 18169811 34291141 17020910 34086283 34435468 17972799 10376984 15118303 40201210 17486203 76270347 226949568 45289041 59711813 30284814 21978016 56837745 46302983 46658148 104633378 41118638 31711898 44518290 27624431 33634466 48779148 24788833 25862267 30958990 25875551 21136714 33237515 25424161 12814520 37386395 15196359 7682560 20816135 30770988 12507840 54362055 117429570 39954821 39214500 50405283 58245536 35077798 21120998 48185781 86678243 82892854 140248786 38613479 39649189 87171146 78745141 43508110 22737585 53342102 20668793 18522666 24789213 25403098 112447145 16126277 24078897 17511004 20560765 19333048 13872214
5-oxoproline 2824312 4018321 6195877 3322162 4498969 5518794 7819322 6801756 11044653 4713228 5601636 2844608 5624057 4804685 5469661 3336031 5512779 8317480 5950508 13474464 3149393 3691340 2845873 2503153 4857596 2135948 3675265 3837312 4466989 5812434 2654415 3494573 3389735 2724878 3165663 3358640 5321413 2166559 2560028 3128792 3392738 1848084 4190134 3617509 4246957 3459449 4426152 4218084 11863864 2626438 4417882 3489596 3591152 4311974 4805354 5480021 9106241 21489596 4814294 3588263 3191751 3583963 3935703 3501988 3900569 3024623 4393622 4261999 4142310 4144166 4332192 4482831 3101119 3814571 3732780 4519865 4748788 4406287 3044783 3943605 4911042 4228558 5622428 9205959 4378157 8879624 11472642 7142382 10890161 4256150 2734102 5359699 3134092 5056968 5468186 3528641 6170578 11181764 6698915 4173216 3441821 3433594 2909480 3400115 4419731 3394945 3329973 4174007 3720778 3847203 4144845 5433791 4071698 3826130 4783038 3252897 2833034 3617993 2801811 3432924 21113250 21977328 19747102 28225118 19527057 37857945 26379678 2146129 44917795 22806868 19582344 22593073 20997867 17424785 20540858 34093312 24610385 17199954 20100517 14173897 15321946 19676595 17987298 19200406 16296225 20797545 20892525 20818479 21304576 18193277 15042944 12009582 17168171 34869174 14236387 17109800 14252148 21466801 15668133 30249231 19513223 20523029 15746636 21746297 15538649 19470675 21971620 12225815 11836840 13751756 9394138 7428658 15117820 15317025 11982087 17055215 6884897 9271910 10507140 14453833 13325143 10536101 14584136 15011413 15524177 23957370 22769510 20087292 17344078 20818799 14440968 21102800 15723521 16077286 35210917 12925329 22228611 15462819 12489186 14842397 13921969 13783140 17384968 17204070 12543129 14051524 5929952 9303932 10480790 12397530
pantothenate 511781 458434 540928 839695 492844 675908 1174133 904393 753465 498849 813019 406275 440290 770104 1210691 738082 320051 877601 577240 594543 452127 809637 546205 1193266 577046 686842 876302 804128 866968 960356 1058051 477357 495301 690004 747837 719020 418641 631212 626840 487098 629792 498961 646947 498601 516337 1415633 1164385 643442 780882 788311 786308 1099271 548981 410277 586592 353599 598943 1045389 308579 480451 1492721 946483 721619 656051 492332 958266 550471 323521 717586 564777 444379 673776 626747 721260 746151 648114 817463 753820 659201 542593 1059952 1093853 481496 974333 826750 923751 860649 583718 422209 511410 207525 518220 607206 821138 412985 528722 627236 784956 570068 473944 613689 536367 620432 981722 328578 1135403 1771018 489843 1249703 1300285 812565 556053 754238 724438 1043915 594929 514485 491523 1840092 614609 5665402 8071284 11020258 8678923 2109983 5919637 4161834 1291034 5181922 2406498 6427457 5587284 5030747 4749285 3370065 15195841 7685947 8208798 4763802 5370851 4738028 7090889 5686951 6770106 2941657 5280229 2090276 6072765 4174324 3945443 7776471 7386004 5385324 3206950 2674894 6434048 4479884 6875866 3121320 3192097 3377166 3229282 3966052 7300472 4248805 3547355 3209930 4111502 3985382 4304873 4954657 7675039 4134356 4504370 3180692 3925711 893043 4574106 2437695 2089127 3473214 4699196 1570474 4138691 2119438 5763966 9240148 2252594 3305079 4063834 3003981 10347672 7349729 6663863 4335174 6389496 5855428 3042889 2861728 4344395 6786660 3095788 4816895 3140946 2084791 4781496 1412844 2188210 3709343 12198363
erucate (22:1n9) 161489 92446 317988 198130 183595 325317 412691 176365 178260 277940 364335 86418 184118 245098 120675 127044 124571 141252 163388 381225 933280 581593 810730 1587798 473949 906116 423967 825194 1551025 553357 488408 417555 1284255 655196 463611 774280 482375 219572 533699 1451351 167400 34510 135182 2377734 89418 852035 117883 232636 1094083 244031 147714 597069 267721 185891 319881 210751 123772 183987 187429 361208 462925 744001 691073 1185147 375478 511610 296250 275785 1960368 884101 375159 894245 677371 1101602 1374810 398286 1071942 966233 581695 374581 319927 190162 442827 232148 252363 244200 294397 356649 291184 132576 82829 281314 108435 529982 196037 342639 194591 416824 1280088 160318 415172 530529 811702 961948 578916 1977363 740363 511561 1406498 891636 1351652 306657 380208 404666 852556 144606 1377710 1027128 87975 795557 2995797 1936295 3384436 3533539 3661641 7485048 1465259 407087 5472424 1138690 2023891 3349781 3036593 2250802 1725295 3262809 2067353 1170240 899544 1857131 1770556 1769702 1284669 3569294 1522285 926912 2322249 1328354 1552656 1279010 3730135 4909743 3307968 5027321 1559252 2971189 5395047 2514969 4594235 3844319 2772551 3596913 4114957 3192534 1302388 3667690 3188817 1696055 5145238 1287202 1289615 1895301 2142713 1436591 2694365 1164374 622322 2431931 1850284 1645223 4321693 4230266 27298691 2114734 3285596 3688628 3095493 3079230 2907758 5291925 3935426 7887661 3475681 3818800 5011207 4744882 3662061 1873280 4083201 1522372 1902764 1833782 2814605 3441777 3553130 5107541 1687061 1178289 1826190 1004208
vanillylmandelate (VMA) 32950 47662 39610 36394 44170 36075 31220 18618 70852 20808 37009 31615 19582 31798 42947 31019 36016 45634 43320 40411 77926 53334 38915 41419 31544 31154 41941 36419 27207 41355 33948 38656 23683 43822 43222 45877 71660 47989 32944 64469 40020 67661 58056 29839 83738 29204 36307 30149 33791 39228 59175 28569 38617 40646 35118 84162 25187 43814 30204 36113 43373 35483 54984 52066 58407 36055 47362 47682 21817 45491 55670 40458 20302 338730 331213 326907 211956 309293 411681 210265 339824 232652 339288 118456 142488 352607 233574 254927 334750 213150 217470 161148 152451 304038 349103 267076 267286 231434 242617 516824 196357 222490 355475 254386 339457 282660 347120 308303 260678 191453 432787 275485 269383 286603 370266 259228 352537 328307 275157 151289 289533 222585 199755 269644 258003 291785 271517 273146 123455 336625 386640 156889 386796 407083 203103 320427 258961 294295 117513 254347 205644 430197 201775 607713 399270 328264 259263 405213 261584 269238 302035 230018 327536 236546 276455 280830 415520 260727 135596 190012 278839 218667
chenodeoxycholate 306260 853074 354880 926326 266704 508500 271683 320185 787720 725940 219689 357277 555584 348985 710962 467123 202790 689734 712761 290141 572591 305200 205965 456704 110578 447920 283695 543257 615394 217723 538531 1464946 609559 863083 250161 947541 297041 890148 625224 425967 1085369 703104 528595 470412 438831 811694 401407 486479 909485 56656 534890 301423 78264 760004 25312 221590 615725 662019 506675 1196450 1721133 69503 605414 32097 629278 355264 803434 538614 415818 498975 951475 1180256 771672 421683 751219 377013 318804 867082 2445726 2054443 432314 136433 513489 1030000 533801 1110862 762452 798471 876724 47986 833183 62934 816863 317694 785382 479332 467725 749031 295223 818152 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
citrate 72809475 72300806 84017803 72242890 72538941 83455651 64653379 110662944 79147792 65014984 101280403 48544223 80045290 77429993 92916479 69662866 58791018 85216646 28122620 82232506 107781287 130962004 123444923 111052076 79355004 123328745 81973184 98747814 79183729 158408447 80927011 104003665 116315150 89265478 94238965 88269505 45409146 87151624 66901264 100446516 80987965 38968624 73369072 89676877 86359918 88437623 77860504 109042835 113913317 60052516 56882224 86949002 64787954 67138641 104522875 82647374 72885164 83615601 88059390 81865152 70254082 115102710 101151241 77435450 76002096 113124530 72784812 86202611 115261974 106766635 71783484 69336701 100724188 113966971 97542262 92606610 97161228 51522072 96073554 79513317 90305580 75619917 89710660 75580795 77396449 90026508 85176116 94310115 57421852 65795134 15351531 79162612 51303424 101675031 83714686 69669849 70367335 63304959 120480534 70426094 90415326 126835356 108725204 105542721 97912243 83145295 126683386 69144971 76964030 117706662 125935346 115224462 94569730 88202632 149829621 75839804 50017948 99964648 44858835 96745150 435912322 418040233 264850815 371659510 297846517 470567382 403540538 4810845736 626838227 369250702 370404033 333692550 302625919 500140648 438119033 376746201 389477636 384065022 434951254 432420443 421759635 517521211 381360998 460325980 477836085 488422279 548094303 701956497 405917044 500532618 348827310 424164948 491418186 348497684 332102745 484838740 385827017 294228062 513313462 448656818 419414230 392277256 437979946 477629546 515427530 441232631 511612446 562957001 425897621 537558269 515144289 385367491 566156917 500717313 533713400 422258683 309472291 500848802 692842977 447007959 315258526 431955507 411671273 488210424 362513543 458242336 566512548 465498658 367234273 563854482 323508669 534969854 457838819 406870261 365407361 506191447 353509308 622010616 380158935 451036263 585476572 414407031 428019958 554187629 480087960 522795782 437081522 396048118 667168206 475853427
urate 28640215 21940199 16241727 17662242 17446044 11446562 15296627 16962222 17619200 15365781 25652466 18154471 19394606 15754082 20449336 18766732 18283531 13870950 13190060 28539468 16493559 22997546 21204915 20034243 19888910 15676540 16733732 24853561 27275127 34351006 22289924 22426179 17001036 19983539 17930494 21192164 13109323 13359670 16678471 15713715 19104592 7425686 16628642 10344159 16320680 11373291 16602121 15396594 27627255 23211223 19818721 19466310 16334239 17571625 22108340 19338597 25399601 13918182 11409073 23345735 13542115 22435434 26433873 22737410 18609047 18349270 20296593 16307744 22433460 24658248 21426149 24581622 19898980 27419753 23272513 20105333 26306793 18021364 18991892 23636938 18851100 20869645 14617672 24678616 13892960 14080347 20844295 16514996 19870350 19139910 13929893 29563956 25733207 20902670 23025835 20393809 16626029 16473395 17120446 12616562 26032576 15376734 19986792 22726688 21972917 19509269 23184949 12925274 19293431 31281524 22799687 35734768 20602961 23457863 27790419 22935876 16387977 21875472 11453411 17161664 139446471 111268895 95061507 84151572 102640519 131272378 147704547 17287725 188255020 101370876 110259619 143829179 98138409 84683621 137710234 105982614 136987796 175410315 179213647 122165079 133453145 177675550 164924237 214663598 123563956 194333628 165068200 311074074 186149575 117550874 108610253 96605449 116160865 76635869 91308099 111039000 120736660 124965034 100122190 179494275 121359525 122354365 82329789 90523550 89418257 121872331 163133966 139787266 206113524 122148258 162684380 170662055 178429344 206648468 171201687 234942883 65393291 179737277 142081135 104563851 99632229 135937436 63491025 100210067 188104654 134866227 128168670 135171670 117331328 151476951 99877439 166009599 123022666 132154102 168811114 130311106 167623002 199816869 163092819 160116631 158264119 82678745 200369578 155000883 181294551 151197595 91190046 102769718 180930204 173704649
butyrate/isobutyrate (4:0) 86156 78972 83633 45028 74732 55198 75431 65721 50322 61467 64237 65019 57431 89084 62933 101034 56654 58872 139626 52495 81021 54276 46459 40315 25038 37923 74142 33717 33008 65129 45532 47545 66223 64779 29330 59002 60748 41360 109800 78765 112458 89681 64992 85911 55375 98330 56816 82534 49449 62970 52525 72192 100276 18639 48203 80617 39677 56697 63977 102113 45241 43594 32715 66458 69552 56208 53396 49855 47376 64047 60836 87035 57754 164440 49410 75155 84396 68359 295199 153177 49835 100939 78704 102118 67409 129098 105037 92039 129343 83154 92111 38917 65555 55918 66197 70036 78695 63614 88202 46021 45095 79077 74410 58302 63818 46632 126967 52671 22146 103707 1734153 2524696 3529673 2995947 1137424 1220908 2319682 497162 1934819 2327839 2534079 1344429 2627188 1787660 1680624 3325242 4364944 1490594 1705738 1388841 2210755 3457365 1471174 3826039 1609614 2806667 2106170 6012178 1899721 3204792 2247231 2029228 1545718 1736530 1451405 2656759 1093459 2157924 1503585 1293820 1064359 1110238 3316021 1544278 4459907 1013104 1378612 2715364 1543369 1165369 2672703 6580312 1566162 1225417 3397761 1600331 1190211 1611485 1330372 841050 10861647 2397253 2426243 3235832 1542963 1425283 1599142 1887864 1417146 1290672 1410736 2672877 2421253 1075771 2088880 2075548 1526641 1837649 2966155 1561550 3800767 1861957 3582006 3567278 1632208 2341133 2594496 1022975 1495903 3184733
dihomo-linoleate (20:2n6) 2522896 1089073 2176047 1677527 984917 1973918 1559921 1490859 1052208 2434590 4288357 1034442 1954842 1560515 961500 2158830 1042725 1150960 3180053 4564862 14965501 6566373 13592281 8045781 4732068 7167966 5083136 6263932 4407247 4717556 6689779 7365270 6727110 8051660 3208102 5311374 4382357 4371997 3686945 9110592 943464 327977 2039414 4790301 1351946 10448589 1038389 1190501 4523719 1339319 3434577 3181090 2388063 2432171 2105945 2695459 1190057 1079508 1522203 1483017 3221105 6526822 14015206 4629389 5791438 3021180 3381416 3771349 5014908 6729229 4510909 5607863 6174008 11585143 5149969 4101249 11115987 2422204 6463772 7345235 3586148 1125067 1876578 1350299 1074560 1265961 1512864 3919252 2417660 1503075 706739 1964957 976869 7078851 1459364 3402244 873651 3217940 8892552 1889338 7968039 6551116 8753902 10057145 6976600 12972274 7738207 4124304 3885284 4066905 7711552 5829939 6249833 4538978 8537248 2712534 11904892 12827602 1107949 9115918 42804306 16297648 41033404 26334709 57779674 53350164 9541092 4845417 56340204 14620996 34720973 54850894 17575369 12854640 10280508 16061672 19739200 19320694 6115620 39202689 10301242 14652791 10410942 25921274 30769153 17666932 10931414 17620787 28401950 23509191 28935019 52528480 25557782 54621102 19057506 23051193 78750494 50806476 68364031 74065060 73622901 36077572 29949706 32503589 10264505 52453274 42804700 25824205 37883421 19669356 13123694 37345039 19888611 9337944 43803682 11061748 2666128 25621125 37203562 5386884 45558762 68431946 88345025 27245029 36221184 68275193 28872456 23191161 36970563 73742885 67453139 71426691 31729089 33913825 81206219 61897197 47111499 21349254 35506344 16883952 25282950 6167974 37206115 22967938 22608194 29737739 7139521 9246516 19995505 5971362
2-hydroxystearate 1466256 1120831 1120414 834181 802834 725816 660199 652839 648914 1146042 1057829 869423 1027462 795113 781379 887776 786901 937394 1732761 1072781 2274942 1054998 1003572 850558 1248838 847921 808961 860960 970614 803951 531068 1403486 1186041 923861 1289608 1111997 1101615 490150 1120480 1392184 805879 350416 886247 1022660 844682 1214192 992279 669165 2407777 1418125 1110547 1544227 1343915 1240140 1006511 1425075 787065 868033 718754 1115276 663725 1069314 1127749 1398203 1097944 686856 1116931 1043226 1168382 1086166 802403 1092210 1386416 1741706 857644 1333267 1257203 600933 990613 993565 1206404 868146 1045052 813142 715503 1273022 800967 997779 858853 992049 283242 891888 1004742 1660369 900045 899059 813851 586158 1442173 1309395 914563 904794 1176827 799918 1691440 1814620 959447 937309 1407864 578973 767568 1470794 857065 933574 1199916 845485 3321044 916862 388423 2015796 12434242 9425328 10524799 12287123 10496603 15134102 7224354 2230304 9279553 9751816 8414555 10461689 12546684 11561291 8540365 9734403 5798397 9462953 5554924 9956069 6437990 10849353 7737808 12985982 7759514 8374536 6985332 9389874 7619771 11831087 12631000 12674986 14053211 16029257 8456913 10383093 13082577 9618046 10635310 12400729 13379735 10491923 11729224 11767178 7526366 14004591 11028201 10258188 11057443 9804246 6704141 8720276 10566104 7871200 7636789 6532007 2338292 9032986 6794556 5503905 11810215 11125857 11069096 14369381 15036013 9844720 11461027 10649769 14606021 20414007 12637027 25269521 14492064 13903744 10977405 14798833 10894894 9460604 9641686 11997799 11235794 7462403 13766802 14213654 8709238 10601088 5876050 5832618 8476712 6420188
glycerol 1044883 352742 408605 714743 133028 641365 494524 570838 332257 546554 761765 316014 436474 174561 361055 573261 194625 671457 76126 739749 1528312 1167003 3326400 3190327 861211 3548472 1277430 1238900 709895 4164334 1024212 719062 1287790 1011498 1464231 1061996 761212 1818032 2268395 2226572 384959 78051 290057 672129 769251 1202908 251233 552704 247357 304477 611564 568551 595288 363144 608604 524761 419001 169195 454392 342805 1475985 2046937 1948336 1248195 991736 1828797 1150339 1852909 1210747 1997876 1120043 1902952 1349813 2798097 2055280 322733 872493 477617 515036 1006911 1060047 504198 677840 420080 585742 348739 527349 781408 602794 252681 206761 605083 441094 1400785 460108 398715 368478 905134 1011447 861913 2890133 2040503 2227034 1921284 983577 2956275 1682791 1431945 921347 1563656 2062010 939378 2158510 470501 702123 1975095 510225 3290868 83411182 1247417 19343438 18189170 9281494 15217997 45154568 64659632 7489912 6625382 17324568 10288777 24989483 11568748 13346667 15153449 17003761 8237224 15424703 7947509 23085117 22605400 36211259 29202874 9027714 13110784 20179441 7705567 13431395 11227383 13649896 9176543 11562660 21479010 11123484 11501284 8257804 14806199 13372598 14936775 15877572 17145487 11738462 13754885 16911243 8761232 5691604 11305629 10748708 9649280 18652041 7234795 20888687 7896166 5600838 5604815 7809490 6328249 5612022 10763655 16877648 4384207 6017609 19876719 10352355 8128130 19850892 20178806 20340261 7199286 8471111 8392356 18891879 17653857 18865812 4112892 15543291 12548160 4918922 11237252 13570104 8399025 5713290 8612199 3069462 6265620 12106323 11085581 9489082 9894729 9636194 5158346
naproxen 10816414 30314376 29063428 12972755 23944558 25073937 10324622 13445132 29617850 3754480 34757584 8083309 2045281 14909705 31958324 45137855 565890 16084032 16594809 11888884 9007652 24492508 42015529 37080663 17319583 17361491 159041 23238795 9260259 27097570 10841522 67400 122839840 232657107 135164427 137485190 165024542 70435853 96380461 159478487 20291809 181924958 297758716 114608224 245869034
beta-hydroxyisovalerate 376120 189835 139409 190390 664813 183493 567711 287892 260204 214062 573840 511198 308229 268395 295684 314446 317411 212882 270629 407590 362796 359574 140659 627651 290419 205194 200139 359296 531217 834025 127356 294577 152721 228326 172002 179787 371496 220761 339083 222743 336006 47189 229126 375788 394447 310611 154586 373100 390060 362129 335316 200671 233722 158281 230383 278321 315461 295011 314630 359900 328981 347522 510168 199566 138440 211195 339373 445702 313230 381034 242476 350905 253228 334047 108879 215409 222198 320693 329749 147575 183025 290035 279087 273952 226223 202495 309624 257212 385438 314175 312678 248819 438535 103639 353146 185177 917726 238033 240565 319595 361757 366661 308754 482463 456701 206270 668064 114801 249517 217341 213961 567120 317259 303298 170437 320505 273753 72055 86850 357110 4653784 4880013 2197147 3233575 4613454 2819210 4295279 932577 4237326 4800383 2362381 4741331 5456303 3647707 5237007 3375006 3597097 3522375 6108123 4383499 2164984 6025430 3296215 7224425 4481672 7719863 5980720 9197171 4085434 6139768 2081948 6330958 2821331 3716902 3191584 2785170 1747946 4052528 2528645 6942015 3827551 1409107 5653904 3542140 3308975 6114222 3455489 4485115 3550507 4368094 2235800 3518909 5595766 4408197 8325937 6605245 1608119 4137658 8472289 7867977 6852364 3701553 4355179 3402348 6007151 4412902 2729399 3425957 5333052 3428450 4361872 5120277 3732455 2982513 3639853 3650840 5957746 3691729 3498035 3757252 4075303 2158660 7930635 3855139 3570244 2964075 4667428 2852791 7557594 3869288
ibuprofen 2222768 63874817 5601074 6105210 394078490 4369095 1535890 3298559 17599429
palmitoyl ethanolamide 2177252 3193408 716317 915757 945823 2393112 3923179 2240108 2226734 526795 3760867 699357 546929 1252320 992678 612191 370243 3795651 307984 1466311 136684 173090 79084 163127 81619 135082 71155 162433 121430 64017 139108 140783 292580 186519 684536 380683 112817 104164 194088 171365 709027 389589 311312 4445820 1017104 1194260 1774592 1308675 16096106 3217091 2095765 375284 923011 2044836 4251969 2108004 514200 822855 2546532 5468410 67044 229959 162176 149086 88601 131177 65350 71775 165311 149323 229010 103133 402306 246342 146819 256511 233805 169357 383851 122935 1778776 509705 2593717 1306226 2855302 715348 1980301 1718183 1672241 831319 2885389 364826 334894 1007290 682758 1860167 1376265 245115 1012511 84057 97210 137683 224963 126154 115077 339903 161873 73907 85017 101473 421730 144248 224636 201706 183927 103160 513229 388805 53231 133578 683192 702890 957590 1180338 1280101 1710866 892525 665701 1435692 550962 831904 1065695 16732823 658145 11247848 966932 1179777 485931 1324074 762367 509411 493004 435047 701675 738009 501289 419557 457778 595169 566660 1112804 1044697 1268351 96944545 481618 1081184 1156939 193459267 1122598 1971372 1360669 1208114 1111106 966800 626723 1410800 2579413 607073 845582 469574 585820 761479 623928 387230 1009808 614819 177237 487701 766007 269176 1402569 891185 68731536 759908 1177109 1671830 1414832 1304098 1240286 1686275 1123376 10761488 16069277 1494218 2445071 1020919 1404201 1121893 720489 603321 557354 402770 1003452 614386 589386 721387 349519 362106 632856 730234
glycochenodeoxycholate 3624372 1489429 3894175 1914253 2445583 6909576 2409775 2312846 758218 5321669 1607537 1756439 491622 2559348 3283474 359190 4664364 702471 2109046 900993 298656 1071996 4061603 559625 75751 930066 678337 1674819 683323 451178 186305 819492 578024 220287 894428 2082273 38032 4168236 845555 5566261 1944045 1445276 2523358 3808210 3457522 646215 3270428 10229710 5148692 430841 5376129 5509989 4222549 1126474 519391 4998849 2380518 1714856 2124630 414015 272661 676145 998482 284297 478445 627098 146294 605784 237431 591271 141031 939277 2222861 232228 1408720 1390369 409272 230481 124570 909070 1417627 2982272 4576789 3646208 1873226 4197353 1881139 2165267 3044679 2376705 1603242 4750975 1379774 5682322 3542392 804976 880719 515944 4604438 3722666 7180747 5210267 354695 372764 201993 388115 559097 666578 565167 1408540 88276 794595 1581238 2978308 42923 2518463 938049 190297 636351 5894282 41021636 647221 11727970 6357430 16550612 19428963 2714654 26138310 5451531 45580365 519638 42013074 116708804 28054589 59674419 4356176 15741432 19398041 5882898 52603370 38083108 32479331 26541600 4745600 54702956 47453466 24045495 30389310 8521227 21381764 47393443 40023110 46687209 22751342 29476126 4010591 6376375 27493455 23024529 1054239 34389187 120285802 126804989 59589565 1382387 18106769 5549288 40691117 46018746 27935464 65462797 2364313 92594370 39000041 23011246 20451266 39982360 35527674 40412842 4462342 25621502 21538271 89051438 45704559 20872686 14105661 36444169 19381841 73214523 5730596 73953241 52606684 15976552 2578706 17244685 2544982 17528343 35238974 20936348 33351280 27097252 26755640 50346146 52764592 50320058 49075580 22767380 87316743 40081362
taurochenodeoxycholate 582764 354829 631309 502876 96297 3355399 994932 1393720 207242 1869869 293581 2114116 82520 1007807 385228 115163 603526 99297 337323 120728 59429 163834 1406340 132521 470844 20257 153329 72284 151183 150728 42295 87499 363332 39294 208459 908313 37637 657539 121819 412874 81543 194244 355432 1151861 757158 68042 337534 855514 2727930 186171 1252714 2075673 675551 199258 96017 1058797 860303 284897 420737 40656 137909 49389 139194 62112 121093 89454 22208 89329 49832 191729 80206 161408 482866 83997 36968 119796 49971 40649 38557 260160 428950 1050383 1502519 312918 1191701 480031 725799 1115344 209794 116233 2529543 355682 878557 557151 341065 17586 124459 1557168 542491 1510724 2382039 61341 113203 133936 75050 29201 101197 29895 977410 49533 175719 280449 32574 192481 174101 1464351 195625 1575042 7978068 418201 2701924 1145313 3269051 823486 287764 901367 236622 10193520 191145 14308466 22058085 2863101 7454697 678612 2055143 2567034 550591 4987371 3436346 4159125 3666284 514871 4223073 6863190 2140971 6332780 1641031 2112212 18506095 4409866 11455771 8414016 3823791 288208 1344410 1742630 2085776 132110 12476527 26523864 28457171 12327346 85457 2173493 2583870 1464094 3092453 2186558 4575672 465480 12330407 6660628 2629091 4462551 5971028 5760222 7784711 563708 7877745 2363411 14266595 2012838 3429349 2415853 8354040 1001543 6384725 3678317 12637671 16067602 895754 983191 2173217 786691 1633105 5001614 616205 2651439 6895036 8327852 13685453 8572908 15894415 9818211 2855554 17144434 3183634
taurocholate 176922 232015 230610 230151 104838 1168306 743835 378675 152319 369291 160603 1188893 111803 254905 169643 155206 218341 130925 195676 128631 120940 105901 309244 128242 128126 110361 111532 119776 99871 111625 95455 90912 101167 290513 90162 182448 193960 108709 224114 111587 318282 123135 180076 185303 340212 172855 90931 137235 233658 772345 207889 390064 373550 243860 131130 93202 517876 338211 137433 179788 128283 106195 103447 127079 95806 141251 95643 93506 110471 102000 107634 110432 121746 178721 106891 97948 102799 147846 109216 82745 93690 152042 181688 490294 458285 188338 478910 167588 237828 283521 149486 102516 739049 112177 373658 161837 174032 103611 138244 1142067 165982 770328 692963 97514 103187 92413 100772 123365 119896 94545 218382 88725 96795 100653 118341 99171 246135 121279 157716 143176 386158 1952300 160286 593663 453183 426367 115742 124328 83667 51743 5226982 57422 6462788 4188941 1161279 1120598 265672 211472 1074970 146650 812361 282436 421065 692815 1278109 995947 806390 1920912 732514 632193 1712102 483202 7605635 2110216 366784 119577 864128 188345 300649 1500786 10250961 6221432 3744998 1808971 774826 314827 949042 261649 875438 86968 2898251 589515 1163660 847521 586956 856484 1891606 225469 987157 599379 2614297 438901 232800 1778658 1597178 217397 2415166 1153530 3139531 3946543 325994 679842 392048 124155 501963 803719 66235 545195 1681039 1663367 2183210 2803641 2357358 2250347 473357 3087300 297623
2-hydroxyhippurate (salicylurate) 23693 172147 790625 33410 34852 47473 31858 62667 155673 48445 77865 74424 56193 25860379 101663 70378 26596 52309 52279 60850 25067 47722 1448223 339747 3825599 34105 60521 27547013 42456 37075 191047 198572 494436 103444 125369 222271 332574 119317 610105 340823 1126738 120309 1820015 169165 351767 8632835 307545 100075 130356 108304 476933 716563 210823 162754 208437 958087 59097 955837 216116 170455 212194 80094 131897 80562 96058 59736 62287 825089 91311 107250 191908 269017 187563 353842 164107 78299 310424 261620 67319 240765 324932 233140 299959 486003 153164 419784 273587 143463 165110 363470 71274 97977 187666 141118 125146 232272 653466 138084 511604 157631 99057 515288 467204 94406 314769 7395468 217747 362578 118163 202908 88026 77174 105308 458848 70199 2372868 424706 51860 290359
3-(N-acetyl-cystein-S-yl) acetaminophen 201350 497494 388228 579124 270108 2477599 109810 108480 2648522 65539 143256 507345
4-acetaminophen sulfate 160975 7257834 6400245 3339701 34040 254144 120734 258054 367617 507430 199301 24156 13700760 4087171 31704 64972721 252629 53041 1518635 2021513 56414 15501 22565555 2302313 3808671 10878270 827795
eicosapentaenoate (EPA; 20:5n3) 629926 340044 678653 164446 202504 359913 184564 254713 230363 538083 722569 216476 378974 354758 414596 446030 280012 156896 342894 992328 946611 940367 1719171 531240 482905 879956 730440 1042554 365963 552161 562346 564640 741579 821658 794135 651518 679441 521547 436721 1014718 488056 103665 364113 299632 380485 792483 237954 275266 1123009 1007444 552112 398279 468498 644373 523014 385252 309919 141081 286887 278669 288037 1483324 2353507 787061 626750 434870 618414 551491 600396 1494629 522448 1455973 659687 2777766 719896 568492 1053222 231985 492181 1010899 590185 503222 1777066 350499 432850 592064 246778 609433 489962 362277 117879 288101 926716 851449 234221 607994 228904 418696 1055360 789191 1783645 623307 1377586 1133140 904263 1830699 514580 508168 2542704 721969 1256191 784273 859864 642634 420769 496312 2413793 2396936 153865 1307392 3399083 2430172 4587700 2455466 9996510 12042099 2346056 368977 4583128 3349171 3401492 7109319 2468236 1477702 1947187 2971501 2135942 2265999 1432045 4537914 3428298 3826021 6581138 7178849 4492861 2659856 1579890 2477367 3307695 3308084 11424326 13910316 5705806 14062863 1957868 9283926 5081074 6021284 11887749 13710430 10779273 5162242 2452591 5689416 2130139 11941935 3233670 3415057 11154941 2132372 3845700 2818725 2736065 2346196 2639728 1963320 278184 1958915 2720630 1406654 4015822 9195255 3334434 2631591 11044841 10129323 3359823 2484547 4990520 11873090 6037188 13159896 7252321 8989824 11901721 6948441 2751281 4738645 7841329 7492516 2929713 2106413 4053563 3221944 2240783 2890284 1404929 1220878 3850557 2195731
benzoate 86402 104928 105277 95943 84011 85695 136112 159969 128794 94589 115868 224393 83450 72711 87643 97421 102536 87395 85991 117540 62395 87073 109224 211403 92543 120111 83939 66209 114502 114250 75472 110775 70435 64702 51408 86461 105201 75489 74594 72716 538601 77727 92248 65151 71233 74662 95223 151560 130228 66644 52614 538581 77926 90627 106772 78061 93802 126390 75870 101268 109716 62908 61085 88451 59043 106366 44266 76152 67901 117285 52391 102519 66249 76445 68216 59030 88515 73059 95175 223182 301773 75828 130813 108157 70595 59464 118344 92456 57005 104874 91981 101587 111395 38525 86212 106674 142442 56306 248657 80070 58079 61202 98438 103906 118307 245102 82642 72309 93115 63499 93690 114509 106427 83143 107771 108057 104468 136335 102007 118534 2143078 4725797 2013836 2380538 2201235 6806159 1855769 3522772 1892955 2208891 2929690 4222234 2522717 2134746 1723731 2057979 6302129 3337400 2727424 2142571 1978361 1846388 1903262 1852665 1814645 13078448 3298783 2596319 2440159 2910498 7315448 8458954 1254940 1037142 1282558 3904807 1134977 2414875 1316331 1335885 1503810 1418038 1935486 2248165 12458616 37944812 6040936 1717875 2920481 1674578 1770893 1837805 1400955 1702264 1459089 1456426 1681542 2393490 2926815 935013 7369235 1269748 1370207 1441942 1088676 1856142 4356077 1547172 1730965 1394984 9004291 1605165 1412890 1840714 8935172 3496405 4547743 1677679 1564164 2489092 2518747 2510985 1533299 1757617 1547169 2063493 1637592 2429363 1780162
hippurate 8256782 2070072 1064642 320496 9806565 4993426 3126805 8560269 4612905 1794262 5245823 2469361 1870408 786090 1622530 3510144 5673835 930948 1230180 20597197 552565 874110 3925383 545897 360365 261389 455039 273278 301854 602345 1202287 449624 545558 592779 448907 2552591 477883 426443 1843159 227769 6186513 5050701 1779255 3377276 5228321 2136067 822542 673149 7970393 7506025 2522444 3997388 1942339 1082179 1274267 1827921 1977973 1631771 1267484 1558163 1242561 961763 741424 3541011 396209 253288 732589 262025 321184 475216 191715 604183 203949 404973 991619 371225 2682744 7522345 395928 1170608 498134 5248642 1632421 2096284 10033324 2880690 7786519 3742326 1953898 857279 2441227 7545096 8283721 1087274 10131131 3610533 10787676 2107239 1645033 2041809 520218 791832 498432 585033 515539 1503321 415194 368881 288664 210262 3373396 543467 547089 2403390 935511 2569184 7610143 529568 438282 430469 11757148 10563470 33513743 10639068 14736415 10154078 3440629 6264238 17649986 25000671 5473584 7856469 14382819 16162850 17498303 34012102 35083198 67650213 8567424 4869901 18957864 12221966 11177292 30498054 18401953 11360824 43614770 77821619 9466686 40540567 172764174 94872386 64257199 13548204 6735425 6688471 13576854 16159446 28955961 25185042 11544771 20345290 27468271 34632780 102426653 30110328 36370000 20664104 13690915 124710366 26268965 15848500 33451052 5837643 10591207 13504264 8794073 26773880 53689096 7167282 43707843 25899630 19636159 12646159 7391119 18606526 19960386 12399456 16297135 24552353 5290192 37763136 88371337 39898148 38955469 34051234 5101000 85130515 45493820 3412662 38055546 154627624 17980385 48984447 7277829 11641160 83721661 63121235 85971727 15099651
3-methyl-2-oxovalerate 7115540 3557545 6157344 3461999 5850740 4129443 5612306 6731074 5158196 4664920 8366399 3900733 4213283 3179285 5069414 2850615 4693889 4943035 3283859 6149224 5474517 4871209 4871289 6878122 4593854 3303589 5036067 4885716 3365183 10262980 3345162 5499817 4096047 3549532 4847424 4158504 3947564 3375382 4862715 2667050 5843341 1513934 3502740 6465283 5770706 4360838 3514457 6526342 6323087 3090944 3545468 8618571 5224009 6626411 4533171 4290952 4245735 6513760 6121712 4715200 2854245 4723957 5884407 4675225 3187958 5950167 3774076 3290524 3726716 5868496 3295385 5003165 4918049 6544635 3942549 5784361 7346859 4089836 4387730 3558521 4465388 7010036 7593780 4655405 5344368 4526435 4863900 6523463 3096497 3629017 2794359 6559884 3311478 4870853 7076973 4655998 3650434 3605709 6502484 5955100 6202566 3711912 3056906 10391299 5743536 3339516 13705041 2990613 3602088 6989379 3061533 7366175 5232488 5834367 8327075 6672847 2938865 3425450 1786767 4571050 43369647 71684394 33123157 40444771 34827276 62003240 57171880 62501015 54241019 36178141 54354432 40459203 54468792 56815655 80590543 53892032 67619376 64198174 73016438 43926826 94303584 42801263 118647037 75533462 90882389 52838220 92196707 57211622 56399688 53634737 66962911 86152806 49459399 17665190 54314884 59412354 34073594 54850179 86339388 38989640 36358615 35407265 74659348 54599626 53494470 69820190 74502472 64736422 60877135 55618930 64606944 67503305 92390712 65974802 63841112 28445540 69972118 56643592 45192231 45475773 71079931 52264868 59033953 88273360 79233384 60745675 48552848 58376874 94402162 41364347 114749505 71052119 52716940 51152239 50542060 69367738 66857874 69201238 72886570 96571804 31131706 102787954 71731487 53637540 99847716 34418086 39997888 67222866 101751351
4-acetamidophenylglucuronide 10572913 1366535 1354086 369929 36715 55275 41429 153625 42517 6352081 2380553 20659261 57306 698777 3454512 7865578 106471 991475 5834450 77005
maltotriose 89225 515889 867351 979136 742756 1058819 266535 219922 848503 892362 561722 614272 738306 255208 553513 108426 52577 299965 322563 323371 178087 595608 285140 132034 263314 143587 204898 95646 692716 1247513 752334 439070 643956 555506 702244 352515 85048 388172 464250 1455975 379453 212378 960430 159532 138613 497115 389819 169733 132267 431229 400041 753066 601676 112468 233789 62608 247365 494934 213286 81404 478800 3127758 1773748 153113 308224 1286727 215235 116386 161651 560425 889989 406142 352032 109507 760659 2377696 182686 500397 3971119 223691 98513 466337 1064937 393320 398760 265878 62548 121224 54174 420018 246073 50802 164607 1334312 3619334 1272394 345440 189281 76705 5720437 3688189 296786 124514 164815 230333 132326 207101 85964 472102 569196 265215
tartarate 283587 90078 121227 52908 34173 51171 54005 83011 71328 118121 46948 119967 7457390 61865 142982 360073 41604 89436 69826 140745 73245 33080 38684 37559 39986 126823 58682 132381 126095 90998 189914 51932 87775 189226 115959 108469 106155 120749 182647 118862 30331 87258 310022 104180 60624 92168 69850 42416 108644 102748 277472 93171 61884 47347 67171 87709 80019 81432 90754 61319 158286 139028 166977 29255 145961 140067 1323673 921097 107667 87299 170812 142962 165128 103934 140575 40110 94041 33650 165284 103423 41243 188847 33273 84754 134146 53129 78589 121742 37718 144821 76447 121526 62702 87726 164348 210581 92730 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
indolelactate 1414473 510244 922993 405207 699895 559598 1098832 647456 721560 575897 1750232 554908 977469 464370 1110029 451262 1415569 1034615 484301 805532 634754 680145 473927 969236 710867 501783 684985 1360312 474721 1575679 640829 702328 484664 623124 901740 627662 331088 670062 771553 710348 632806 641201 748369 892040 511987 687115 198401 703826 1660464 652266 1296366 543838 609872 997727 567867 1025137 1160258 925019 1019051 777619 905345 1031819 683971 978700 580081 863904 830310 479592 764092 1042919 501263 1466293 908284 1094988 710973 1655103 870928 150853 756829 314017 491005 485473 929664 1128515 935399 800872 931281 1016148 937487 530054 351028 1412072 700575 724538 615560 383301 628309 318417 865644 602362 690727 558708 668082 2701828 964249 344044 1398618 398164 674939 613305 736877 1008848 548002 1001899 790374 1034986 191416 320286 541319 1072787 5232766 6422618 5270955 6204494 5423681 7782156 8162360 919924 17340749 8806344 3536166 7690843 2713058 10163724 11441872 6565552 3404309 4269778 9014034 6958203 7231414 12688203 10764814 13355450 7709692 16796941 6515937 17735615 9317378 6342607 7587966 4888295 9730518 4243703 2583115 5254766 6563641 10504469 6458445 9468413 6163737 10133872 4072295 5026999 3605436 8674042 9619993 7695674 7977819 7018442 7878828 8867690 14344181 10842320 9390103 14572362 2153713 6689702 6594647 5956038 5204337 9591609 6210445 7521618 7754664 6471597 8513143 6291129 8450891 10034322 3925385 5698701 10078128 9353117 9091658 8141040 9348057 5625233 6525165 11436718 9336611 7424412 9522840 8850689 6463684 8854730 3481801 6392487 14599077 9292775
3-indoxyl sulfate 4578793 2614055 2255080 2189211 3088197 2219811 3419312 5328996 1866478 2700663 4835358 1908401 5623056 1600584 2455592 1698250 205778 3374112 1604838 10160466 576932 456949 1716298 1429972 992480 390542 1172249 619007 2744374 3387542 1847559 1659747 1294301 1907508 1247482 3098095 1627222 813390 1013944 483541 3748258 4408411 1958100 7865945 2984276 4833941 1083286 1637713 4619209 4578211 4714580 1194816 3001078 2023555 950751 5803268 5376949 2489967 2732983 3671634 922663 1697201 2638843 2756188 927405 1030653 2905063 356718 306956 515117 1245441 668489 461809 425262 1279653 310709 6775766 1790565 847646 7141931 617228 3116883 3797320 6192165 481778 4671719 6537612 5533566 2413889 1837318 2408805 2951870 4994861 1563681 2935026 1821369 1051683 3947143 3903979 3425356 888768 297411 119068 242387 1121088 2767485 664710 831766 1258928 315801 1788373 4019203 699291 4857849 454560 4381866 1209196 3149678 438205 7551836 39284690 18481949 23298932 30728305 36528597 37721901 2332818 24902794 21439705 3841882 27095443 5391108 33968841 26164908 24341508 34897662 23884515 21253018 23563259 20508210 26353949 31022545 50200447 13830092 35721936 14251158 50152500 28349263 20415741 11573205 21711528 46434403 25867919 11437994 25598614 32386280 36953408 6549407 28724985 37893231 42512801 22386456 26086579 25475807 20120705 23848989 32399925 31165568 18569754 22656242 33172701 38566180 25831572 9331726 55394870 4309055 21915765 32954670 13224345 12075577 34189331 48682384 20853474 13014581 47763483 47455837 31595268 25879454 24875084 12913113 10777500 6587229 25046173 14187965 38949964 19293088 30391994 21855502 17854950 22378405 26943093 43321984 8863161 17944307 24501180 19393554 15875658 44992239 46612139
4-methyl-2-oxopentanoate 11017730 6982873 9342996 4224494 7846950 4445091 6725738 8749619 4201987 7334721 12756356 6093048 6341374 4980333 6814116 5125630 5557067 6543502 5095248 8283860 10511542 8406671 7569173 10082754 8998986 4370442 9121612 10613785 3977816 17969847 3543143 8753838 6823190 5639762 8285533 5230854 6095367 5945163 5137658 4785642 10157936 2113817 5078799 8602922 7966263 8210546 4589983 7720590 7442043 4527671 5876687 11668675 8038098 10388080 5754893 6610592 4626991 7208107 6911918 7155986 5377062 7030316 8515964 6127209 4973249 9316681 7093743 5567556 7066964 10786435 4147757 9172693 9322995 9520021 6917561 10677153 8867623 4202312 7343747 4669283 6966298 9156533 11644300 5019869 8561779 5574107 4939517 8561874 2188000 5861871 3577622 8445210 4881283 7282560 8078454 5691096 2896354 2902599 11012469 8444349 11144573 6108531 5923918 15747618 10875664 3491050 20632972 3099552 6131144 8123231 3919491 14165499 9582024 8539634 8990238 10915866 3191241 4286240 3169985 6898124 58471275 101367949 45030889 61173814 47325847 84930666 73559132 85802873 86498745 53574589 81235974 53615200 80221806 64446010 109895328 62803831 107732657 86619756 109202764 64274699 150029826 65702194 175214481 112107190 149965011 68481147 150436554 87775223 98302539 81667157 103094698 111383072 70031379 30209313 75635877 88294948 53463027 80902547 110737882 55015925 50839237 52914418 79472741 82304653 89053447 94533562 126804118 98320885 96039878 91271019 97970162 145523047 161376506 116019744 104767267 33744449 87354266 91845361 57018623 62644288 115974968 72306412 91136287 117688335 89005419 96262018 52793176 98466913 168944190 58350298 160860939 118354565 75189178 62946571 82283933 109873326 100132183 105869373 110667477 135722583 52176197 160803849 114714888 71212360 129727605 41683588 53590894 95639528 172089484
"1,5-anhydroglucitol (1,5-AG)" 21082817 23866538 10595781 16891777 18206952 18376876 5318985 11787601 10777107 11641794 18013198 17060011 13749580 13533811 14580836 15985063 23468186 9646260 13166539 14439133 15702032 14885323 12951357 17027452 11647389 12785118 11896980 18112389 15416955 26847407 14883047 15909939 14750822 15471285 10307275 12485285 13076350 9211946 13792163 15252671 18297353 7149860 15323132 13029117 15118777 18707070 9866139 12378278 28236971 9291311 17101268 16232511 13007564 9867656 17916526 13373021 18031946 8172576 15582166 18188966 16953270 15480108 14770398 20233975 9325178 15447120 12640498 15321071 16452918 23834520 12420740 6674275 20720879 19146854 16825685 15575690 14535688 8320715 16226107 10004857 19893730 21233995 11598281 19119173 15570549 22707964 26336648 24132788 21463116 13189540 16940049 19938623 9457380 13471577 30906738 21332553 19278554 15489360 9627588 11003346 15665205 9502363 20008816 14362339 12851451 14311217 23785062 14793943 18098108 13304986 15627196 20733844 13012923 17929789 15914190 18035805 8705568 16926353 12544676 15401388 201410891 98614656 84978019 91722686 94406894 107369591 152754858 15633840 162442580 158367133 110714218 124334951 85064309 130596968 91849821 146000517 104008145 121952473 100198579 151587486 164268897 139610980 133349401 62757608 88649928 140045528 97026696 97898048 105884821 82570160 72905784 89439233 117567047 63277558 98329836 89883358 113703058 115202946 13151945 143753746 58963447 85778785 90639696 73477221 144324403 126472845 131740678 51215683 123214417 119799424 168512994 103145379 140232165 117893665 143063261 141925453 50226710 81299004 86367720 83448194 113629017 75999526 71260141 139083601 122288406 77489087 51435974 98531035 76727997 141338770 78712747 134398970 119659620 104470971 68524574 119950330 108033835 113571650 107093554 123201468 130672289 128832331 84100006 130523174 145901903 85514907 79364373 62444906 117417953 135033960
1-stearoyl-GPI (18:0) 1844622 1726410 1507430 1610842 735412 809962 394060 617676 603266 1880593 1441150 2729813 1339800 1654583 1040924 1650932 1076573 1464825 2627415 1276313 2026447 1040659 449721 143167 712332 226140 621292 553643 742846 474657 133392 922956 584836 1754409 1959512 918842 1567508 255046 1605742 857958 1188786 458063 1934263 792968 2381400 1045492 1982764 1033771 1015869 2430075 2907516 1768283 1950833 2246280 1136192 1435975 830547 188740 2502476 1494779 382454 646566 1000371 1094235 1705683 308511 2282159 1498327 803721 665083 823537 1221372 749562 1510042 836973 1423076 847976 997396 1550381 2280708 1864230 1631510 2025957 996163 1950293 2031277 845621 874858 1628259 2713345 150697 1705077 2839727 1939113 1899181 1883030 1769519 164134 1973418 2284562 856048 386759 888163 1048612 1836221 2071917 888541 2048936 2649284 257596 1628724 1895792 748816 342292 365238 620518 7423167 895515 193003 1326022 1843460 1319082 1427999 2134602 2317781 1734440 3099260 171484 1823263 1953413 1207115 1629726 3401875 1831473 1704272 1212208 1431618 1189277 1453991 1543700 1731012 2731528 1999879 4032437 1282133 1544267 2453673 2094565 1386350 4075976 3888280 2755379 2033888 5684843 3036687 3492738 3306311 3078113 1923337 2676143 3827199 2523799 1532049 1479886 2403882 2724367 3477348 1989555 3916566 1939053 2013662 2846640 1581161 3501303 1602040 2430426 1122844 1868596 1519598 3016432 1453411 1019340 1964492 2208241 2843911 2065844 2278422 2399107 2914360 2417622 2182475 7176039 5491534 2508175 2583273 1623577 3107412 2316122 1661317 2617245 1544815 2662551 1804646 2236296 4320969 2684532 1361559 1385310 3092801 2146958
docosahexaenoate (DHA; 22:6n3) 1027007 720699 1646056 446047 644404 989998 818050 940364 1267000 2122246 2897966 1080816 1591204 1231149 1588277 1639761 743922 841709 2220519 3041684 9038779 6383781 6645797 1995084 1615601 5011830 4182573 2990415 1637273 2447688 1798100 3407502 3410683 5700995 2952317 2495014 3999446 2480305 2669297 4749860 1045368 207425 1164512 1701354 1038750 3799720 1363507 840974 3914209 2270107 2904716 1790879 2003628 1993626 1674161 1999496 685148 628331 1743899 1251435 1330934 8058017 8728650 2711068 3067501 1818475 2819815 2488115 3026481 4869938 2567754 4414184 3832990 8405658 3813304 2611307 4261353 1211763 2759898 3663929 2466319 1178672 2280914 790312 1287216 1924538 856049 2855058 1239047 1451186 145948 1242032 1402141 4404815 951316 1565483 823801 1298334 3691435 1675632 5179421 4685367 6841803 5198882 4131794 8031973 2696556 2060180 7716361 2813066 8211712 3621196 3525356 1898456 2077640 1612791 9755581 16116878 1076207 7179829 37186223 15418552 31350178 23576122 50239575 77922753 13708405 1398018 37382310 18244458 26311518 68618826 16312970 13300651 11551103 21811602 14220437 18940515 5480393 27872089 16277903 13176915 15017930 30401865 33037763 18277000 13982180 22530082 20544480 27758456 35787453 41745972 45850012 55538073 16594102 32209684 38720394 41018462 100714860 67501199 60936452 40696801 22084508 29648243 14660828 33541539 49993317 34256531 49220855 23902101 19668617 28729616 27467427 13820146 21526559 12552238 2172118 25324949 31940550 9133270 22090120 42939421 40244889 21615656 28741170 75188708 40621498 25407934 25901435 90020733 50530706 59885844 43388599 102710093 65445239 55237638 20325291 23467513 52333452 32735625 23062045 9664237 23738861 23362343 20412241 20089998 7143107 7243048 34760580 9223282
alpha-hydroxyisocaproate 93229 55433 75434 25095 105418 48199 204745 147969 194971 51328 127430 84179 89225 50104 115612 52781 60303 234311 48052 338254 108631 98665 64786 89496 107144 52159 89933 146885 66826 204247 42291 74081 66103 34998 87724 85355 108824 50975 85233 79680 84638 54393 69204 81130 54613 42573 99814 201402 34629 35702 70941 49112 79420 71038 95484 125759 155436 113963 92442 30461 68975 75987 76182 70427 162068 83392 84933 56627 115638 65495 115879 110960 129066 67562 100475 96198 45815 58660 47870 60348 81847 89228 131889 59148 167679 171910 149796 202353 53314 43009 55906 37717 79298 96284 32095 118100 143104 305130 80819 86333 63767 83071 217488 136110 53177 300585 62715 60002 39715 52385 151743 87659 82081 99109 57603 31607 72384 40461 77338 1023486 688857 320411 433315 463257 1184209 768749 1729517 808343 609244 672270 378048 295186 685680 767252 850766 925252 651991 851558 487633 1511582 349673 1502030 1685641 1357306 638159 1447313 574079 817121 372327 595297 570222 508433 826121 547154 1107554 342445 892987 1487346 555923 452944 654738 492625 567136 1026215 1131229 483709 610598 714224 782928 1730677 1284709 1416377 998720 268681 1134470 570640 734921 425686 854937 447494 981804 800177 929763 839966 757755 827708 1340688 747911 1234626 912448 550621 871534 505577 948233 716787 842730 1023143 992306 352395 1491620 1095502 408874 1098412 363603 339552 910660 1287502
isovalerate (i5:0) 353347 206071 151543 180201 74514 119885 151772 546895 75936 243803 176877 112106 242573 115423 146635 129608 193352 139687 139621 284192 163244 204051 185873 50946 263042 39749 128486 168665 110038 418961 249346 184669 107576 254141 177464 230906 116966 148729 146777 242165 39452 148816 191537 196651 170419 105114 303862 240790 139296 164396 316350 179405 161176 214656 268430 145455 175232 221672 226006 142723 349434 268413 187434 121167 135791 86361 338144 200692 72538 301845 146299 179012 173810 297395 184348 170305 153466 175985 228272 241573 167822 146414 189879 214407 195479 226427 113317 162066 272020 127630 183985 387849 169836 147976 202595 250696 197122 90593 117147 372900 441401 144840 353135 191464 227127 168509 105248 253238 273275 178257 364449 196535 238430 96090 208657 1696018 3244865 1697498 2042686 1612377 4620680 2886566 243595 2164129 2181192 3007946 1903414 2775788 1376846 2435464 4591775 3311869 2625645 3447545 3874201 1830762 5583917 2228884 10981670 4738147 6473620 4568534 4998284 3939153 3929290 2243991 5082640 2805138 2104127 1125258 1533298 1531202 2106773 1422127 2230027 918273 750384 1218289 1826204 1447890 1578021 2193083 3634491 3472070 1035269 1408389 1671804 2783513 3532443 4161429 2390946 512442 2658153 1676981 1155657 2747469 2696713 2088539 2303316 5434490 2485197 3897478 2175446 2161458 2269075 1807629 3480421 3536953 1929422 1838938 3179906 2218810 4078959 3046239 2116917 2767673 2330033 3978119 5969964 1807594 2136398 1059890 1099486 4232122 6394045
2-hydroxyoctanoate 62193 72126 84306 92470 129704 137741 96492 156956 118255 132764 59004 42051 99423 38370 100818 118679 65374 61162 56664 32001 51939 61451 46187 64375 38102 84144 49787 40450 114515 28467 29305 37450 28740 35743 58165 58952 29582 34607 10810 62481 25752 39720 45567 39091 24424 102764 184574 29259 44125 49869 160301 86679 69875 111905 88539 199569 92278 70961 91539 89931 78378 72570 24041 46250 60292 35057 52353 36045 35070 61134 35081 21361 30495 50523 11848 68111 80743 84990 68424 94438 91300 61862 155861 40519 39949 93643 38034 75059 63581 38547 21329 16492 41742 49903 67065 84331 70958 45062 66957 34267 42849 36929 61622 74913 32617 37895 49481 25750 135314 42383 79599 499295 1099455 205841 576795 381799 1739732 484199 58468 1387991 457033 160421 512652 470699 2080467 628139 1209010 324325 380443 748557 320373 1001959 552180 195484 519278 459786 479764 447917 567239 1116667 429020 464293 234075 1810308 334542 747909 584845 408713 350335 512909 818546 299824 668040 884296 747463 908958 592561 878970 3879281 858956 671624 510766 468057 392720 822237 475929 610366 272644 733073 409348 688543 290532 680989 163155 1333539 538089 467534 1223241 588505 608968 524237 1114517 592467 898906 826286 461367 500270 616241 443023 585764 421362 600546 500637 417479 645014 961811 1450567 263468 378459 269787 489712
3-hydroxyoctanoate 179252 58059 44989 98287 34665 250978 160123 129718 71582 242805 101511 54265 198851 113537 39283 35082 84958 105131 113011 374874 34224 1075313 135958 69277 184161 54450 18730 189945 141269 298923 165795 458043 70260 52842 69126 64412 86022 60182 389150 154246 50506 105948 43726 215380 58043 94442 156563 32150 34419 238606 277687 59218 56369 181624 82735 575903 73548 90685 60098 202722 984576 129641 32394 31375 52596 64895 97927 54945 90298 44186 34755 189301 133149 28184 213969 93389 167171 109543 76920 28018 93996 93591 153341 64415 252125 141308 50786 25322 60560 95471 50102 71670 112978 106750 63263 90646 195378 105991 312194 133032 193726 251374 79077 120936 150302 120051 79352 252055 193893 141178 116865 76078 229945 42519 1323108 66956 1051351 1040742 324330 624886 609540 1732077 601885 80864 2486805 362320 317336 534402 1037173 1749983 410344 692293 1006286 280918 469190 734053 567797 669348 669379 696308 1043362 759724 753679 1213097 730549 976536 396367 660919 1345861 730168 546143 914615 776533 297353 704081 1735788 755406 588109 1768002 1005024 1341269 519430 798319 1268444 847279 387224 368671 785178 265547 629104 745682 916586 149970 1573587 1156647 490923 1124537 1014938 577636 1331765 426698 1562025 599460 481178 481347 2980175 1479602 2454918 1640029 452714 1116490 759263 577303 688398 620980 201159 657753 452675 905877 842372 715699 1053738 524189 451769 1222561 227955
phenyllactate (PLA) 253994 104590 103560 115927 128656 81810 190723 409668 118897 133970 152461 178767 106692 106391 165221 58730 134935 132264 70852 150308 98367 104721 99594 104261 144346 69784 113376 339397 101185 291623 132753 111911 91846 80921 144874 126284 178130 85215 148688 98736 141888 56585 93475 103783 176271 85801 62039 135029 265163 133574 93093 139761 140659 93028 115345 120048 127732 151610 177770 207007 70222 144283 158255 210614 99920 237898 161176 99681 113994 198541 63240 302837 164576 256007 105854 189593 182217 80741 102503 84576 81267 111211 136546 151102 109723 161353 165905 155278 137107 146531 82982 326010 115615 136485 200595 52419 133084 88813 136188 151352 107997 83947 116395 503345 211301 106127 251510 156330 84094 103215 84134 255787 116788 133273 132969 97076 80525 98900 52448 98878 757951 1357020 540887 915522 1012235 1217149 2040271 169279 7702869 950600 1670466 870053 758566 1372930 1191022 1055909 691885 830642 1419564 2114105 1112650 2354155 1044201 2419664 1359899 2485916 1006113 2505725 1170656 906120 912521 788905 1248345 855134 862851 953580 1356155 860178 1083193 1596790 777188 900765 1361084 917443 1215668 975337 1288865 1451783 1365675 1041417 1331386 1444491 1821665 1601349 2383144 2522312 333848 1069062 1020767 1879513 911454 1047793 578866 966692 1446363 685321 1174672 1013345 749093 2085906 660884 1428920 1087924 1158219 884896 880672 1484873 1232283 1044501 1789825 1714571 2248208 1848116 1697558 1090403 1693062 1172023 1117976 1463740 2156148
dehydroepiandrosterone sulfate (DHEA-S) 6879255 2233303 8692742 122413 7656881 221680 46490 5235364 6920103 324188 6680557 309027 3268829 2439056 5358781 202552 1779489 2154703 96722 12571567 142444 2229783 48683 161484 4732957 343211 258498 5275783 2032526 9553559 1386071 5133129 462231 9123016 4080958 7669005 7822842 3498991 2859079 294584 8018376 2228520 774202 137772 3204444 285438 2852436 9211121 10291299 1597565 4521496 70290 343129 9172185 1010726 3163627 4359807 429718 2951774 610955 45794 487850 1794667 3239483 7016511 6470470 6887677 3155116 2213357 7846503 7292068 6517462 5329933 7837317 5042372 9001570 4236846 301071 3508042 2338368 2708066 2970321 3070919 4309723 48785 2242055 44749 50263 4906729 2669781 4853000 2617567 1443095 1952742 878789 329112 1619927 1302649 3180168 792210 2156925 464744 950502 3329628 7381861 3168416 1877046 2225637 3005859 3249727 4129616 3963975 5566267 10921264 3560156 4518317 606972 1700086 2165776 1334394 1983835 666339 520897 6864714 8298336 30042279 18738673 47725 7578676 60742692 8799966 55525112 821249 260796 18396729 4373390 16678342 58077673 24355553 81352167 41270627 22446441 19485922 91800378 31782424 40277277 23426061 19802637 63342641 53969327 2754756 1429908 5110035 6300177 8608081 32126155 35737671 34925168 56692311 43687114 44335939 31946618 1272413 1669634 8255794 7262288 74882403 36713129 68399651 28717152 42591583 48657659 20422435 43425659 22867250 44257685 5995010 63900480 16304685 44268872 1537702 6465248 1022398 4058150 40014772 27700303 28660037 52251540 86557229 65848729 37263210 720018 923263 8560201 13723060 64341110 22165824 36379381 29278585 52996618 57349580 828505 49045112 62310505 24052894 11487326 16795058 33821305 68426335 75441179
1-palmitoylglycerol (16:0) 2499723 2299837 647323 804947 503791 403959 625109 645742 1279591 885704 2578665 1087866 3143217 711098 1795411 1538756 1329224 2548825 1857143 2615193 571067 508896 2951350 2604345 1848085 540133 821132 275267 544612 210719 1783279 853631 1458212 1091712 841504 2719211 825552 1682508 2543596 596522 453032 1824132 1934675 1470409 776767 654561 947038 760745 882747 2215089 808849 2641899 1143973 945606 2262036 1180532 1632453 1230813 1182336 1660547 890675 1461792 1190744 1854317 1198408 2322350 2247179 749161 5727865 2505476 1917327 532781 1918893 208230 918049 603971 760228 687131 2440381 1100848 576390 1277268 725844 3466072 746901 416660 820842 1456300 1016554 1517267 2619366 1374655 929885 821452 676382 604883 1042934 1086026 1219726 3424779 1703849 905799 1110788 2395174 1358723 2581319 2018251 844085 2727469 1196577 1817485 417838 943645 1619125 5575199 1538732 1494452 1472716 3533241 9450323 9519112 8233309 8136555 4371905 6955705 19357134 21815246 4686012 2769237 4041111 7892114 2391192 3927351 4761847 2900002 7242681 7422765 7836200 6495482 3985992 4536468 3687561 3192057 6299941 3496225 3110617 2267106 24756069 23388981 30463964 7125390 2434841 25101161 2736906 3427266 6239387 3092920 3726406 6823861 17611637 28841500 31386300 3994801 6843663 4111899 3655755 2778769 3543744 4268366 4554646 4713372 25061388 23530613 3546596 5287826 5431287 4155527 3993098 18614680 5127602 6650945 944937 21356615 4886886 4300661 24459019 10267728 4907623 8137820 3774355 3501954 17791525 10651572 4410068 5245459 26653610 4635083 20494189 5473036 4313686 3936431 5653836
tartronate (hydroxymalonate) 203757 961085 589909 783735 539061 815582 562771 365084 555291 1463991 574608 499827 634679 870327 1243279 1096843 1000704 854959 1693159 708917 677194 817367 1307931 426127 768294 216326 512155 308777 411313 322337 393311 773592 519704 151577 997879 834019 264901 335795 372253 571419 779228 467403 976893 1001499 317696 1250594 1392394 751108 157908 202342 1009177 719800 963867 314484 831373 656875 556974 1043768 495467 1214070 950625 799738 536286 1137090 507685 1124547 807959 614997 137069 150472 1011670 734614 812082 764201 1392010 435502 790903 292868 76410 1564835 1186733 782436 468787 1559992 181007 550392 209406 228382 940562 316784 673621 258248 1277525 668387 1231564 802580 553075 996168 954799 599198 1124156 708767 776520 790199 294161 759535 887025 807964 453848 413525 856855 613996 332406 997876 142390 636828 86641 667279 1447870 1339796 839774 1224144 858950 717996 413990 923470 1460770 472711 941909 2316101 2472223 382550 1107984 571040 899672 306741 958735 1173287 1337074 1119783 1105987 577730 370153 1747135 1896447 2420669 1903369 740446 580777 1301710 619203 584955 1453141 882077 644976 249962 934536 709527 552342 463169 818635 527210 1037457 660931 951669 774733 1826069 1003437 417150 689088 470991 373115 1077433 269073 773071 1377202 523792 178445 616580 992684 908416 530530 473415 1584845 2451263 1189805 616503 793211 629410 820264 1311425 534306 686277 1370008 1578642 1748860 447243 233104 1526623 642395
oxalate (ethanedioate) 709319 2476365 832230 2248956 1281121 2635521 1545233 1514805 1255915 2675801 831778 1197033 1943193 1432955 3228588 2795276 3198269 2364551 5444274 2303582 2224199 2485939 4480965 1868008 3042860 1181818 2153724 1290316 1600360 1060719 1047755 3183715 2285873 728220 2237188 2608301 823700 1439289 1088905 1991839 2061489 1528726 2107283 2764732 740654 2699211 3762383 2040225 581072 556264 2228644 1915352 2714430 1108979 1786131 2008142 1687204 607230 2700759 1339229 4189907 3034298 2910546 1847594 3900754 2270920 3208884 1998914 2411221 579228 583878 3128684 2330317 2540162 2137492 3259432 1721941 2669502 809585 595578 2406614 1776806 1046017 1332043 2295973 796458 1483072 1103792 963577 1623328 911228 1388539 715219 2007678 1764408 3935661 1674926 467656 1476364 1948564 3146179 1958812 2248169 2058337 1913961 2360445 1353384 2119958 2191948 2052207 1266925 1437502 3349679 2311735 1896744 2668458 867365 2069469 262778 2776731 29327837 32514063 27411665 27861410 18524181 13673760 7062316 5279188 5825618 26957237 12771848 24687859 20951957 50155177 8303553 32908850 22105675 20092444 5213324 1956673 20023632 21313341 20095556 15032906 14466037 8266278 6652471 24424319 26557095 19766666 44336363 20867318 25119195 13476676 4279401 18714020 17977779 17682086 22254443 18113528 11067077 7756023 27777695 18742797 21604900 10031113 20835133 11016284 18358983 15367225 13122251 10848284 20919000 6792366 5467246 10858991 14965030 8518516 15972898 3314085 28237416 21259870 24926437 20076490 10572881 15906812 20078023 6258967 20400915 15161159 17942177 22962250 29143390 30509307 21818800 21371518 12545688 2604447 18862659 23064426 11467048 14287093 19109098 23200542 25774598 8298803 3974669 3438473 19044647 16728585
saccharin 282004 434174 1122873 227279 226503 188934 367619 37753 84023 409949 740921 7378037 2579008 250959 13299319 48538 172421 31091 55840 228415 223682 25309 107491 7831599 25872 10813782 100496 67475 63683 96756 17864 69151 31454 144727 46006 30875 22845 103920 40914 137878 912265 3320561 845767 22331
3-hydroxymyristate 89426 63969 67856 94645 49214 125874 176159 87845 44186 146374 284095 53774 125787 46384 53112 142327 34089 117811 152868 147277 176852 102427 272126 104335 119807 117098 102894 78120 195135 115561 237486 190496 115989 89249 101165 58608 72390 95943 91749 270408 53232 76455 292959 73930 289313 92260 84407 42454 78145 245944 167915 80922 170556 132439 60479 101437 86385 45725 51207 125263 680908 66951 85624 89999 76714 72701 137423 110327 110640 89785 685767 146244 291164 55401 295145 142258 232090 52202 76225 52433 45131 56012 104946 347262 167180 57093 60264 71796 60021 259091 89827 102483 56784 279730 640025 214343 157815 276885 270600 291180 122992 109380 120844 93676 82135 440105 98079 306808 174710 137134 436202 80778 61219 346920 58158 83276 3745145 2454593 2101256 2866868 3617780 5622652 1668153 927567 3945038 2284134 2541161 3609866 2018332 1856501 1661895 2109631 2378740 1774024 1465339 2159168 1682211 1197345 1532367 1673564 2491008 2120940 1467297 1995312 1274632 1232031 2288364 4018462 2671383 2622701 1720790 2359084 3217815 1758797 2859458 4280504 3667573 2056074 2408998 1416664 1733156 4065515 2845598 1385898 1964147 1529644 724152 1705659 1079696 761590 992536 611814 878956 1556325 1788491 1216611 2684388 3724701 3597432 2599031 2068001 3823400 1116625 1543792 2949592 7376279 4073111 4719489 1422302 2380924 4086807 3412501 1921111 1498938 2140760 1669058 1204575 1432722 1755951 1342435 1122216 1665405 1319381 1007884 1822985 727957
1-oleoylglycerol (18:1) 2896314 1761783 602177 1846717 223259 220337 361578 647048 294514 2322152 528125 1432802 705028 857055 718440 2498463 1272608 1208031 1372043 1325686 4421209 814390 1372902 3315621 1326735 2897747 653341 437751 799277 384242 158803 1068391 599695 702375 667818 375314 1893455 347324 745622 3237687 460594 372850 1602871 220176 725618 655847 1120520 320060 627022 762134 1265690 411876 1834410 1087394 819840 1032898 629698 327656 1259270 733205 1148471 533808 1383438 1358534 2079518 557638 1881990 1891305 650732 2227353 1705247 1824641 600284 2038915 291127 441297 443269 501184 820921 2480718 998924 637759 722227 235927 1323529 709872 307659 1764349 947214 1463684 323129 814937 1893144 883745 908201 671932 330185 392158 1119350 2384867 1701437 2491056 427471 1137633 817968 598916 2042788 2190106 226963 1267493 1690303 1901952 188522 373590 1335332 8144761 2459619 701751 2256984 5222791 5351088 8471083 7094007 4855817 9545651 7980888 14147973 3915389 9732350 3971643 3608843 5874780 2103919 7830160 5779340 1991867 1522102 3065386 4099629 4714141 2724918 5749006 824496 2943073 2957425 3637828 2124717 2512347 14265296 12729052 43599164 6148739 3565351 15915159 5055894 2564893 9065773 4530456 3265090 5970103 4380335 10637911 7675234 4067614 2429416 2200181 8241276 1344691 2265390 1770191 5332087 4049104 5626291 5316502 3854042 5190338 7172664 2329716 7047497 8423153 3460720 4693080 22750739 3571668 6575703 2995467 3015659 11871781 4340023 2961826 11656194 20489488 4803096 7099750 2287418 7013616 5694280 3184197 2469862 5548368 3143190 14261343 3176802 4591418 6021753 1687911 4451839 3734658
3-methyl-2-oxobutyrate 1775870 1162405 1433744 964920 1365272 837592 768952 1299566 705819 875022 2120398 1159741 1059993 642834 1026807 1391679 640075 848530 781351 904128 1975729 1869553 1599937 1587971 1233104 1585518 1492195 1713703 867217 2628963 927330 1475356 1360961 1015525 1321987 945508 1264718 1095173 1087168 1337380 1397732 471436 1061140 1659616 1365335 1439577 848258 1164072 877131 921930 1007982 1844625 1132497 1582152 1153508 1182765 905327 962689 926928 1462806 946605 1304771 1447683 1044942 835020 1515859 1357816 1135159 1184477 1972743 1052812 1652357 1800089 1807506 1213971 1589632 1738599 1110101 1294787 910821 1439629 1489977 1998054 1124922 1304563 896239 776664 1122769 405514 809261 738881 1068584 959263 1442734 1003550 1393220 813820 685165 1626401 1829174 2284997 1373445 1516407 2922776 1743137 917699 3171442 709496 1546274 1590478 909062 2321231 1732738 1653991 1758393 1984688 1076218 1275057 767617 1578147 19680506 19389547 15131735 18573654 16956681 17994075 15135849 3925938 18873736 22178859 17548044 19519850 16922437 21018388 18692333 21770798 14514802 29545444 22205815 29681517 19417562 31934171 15282395 38193531 26356293 27564918 21316608 36763620 21785170 21412227 19433238 29629533 26740610 20481922 9395965 17906993 22140090 14762822 22703303 22355081 15979503 13605764 14846400 17540663 18671060 24322648 24682271 27702860 25784917 16618607 25758689 27032485 33255226 26690674 24720994 21626450 10072677 23262289 20306820 16904586 22743841 30007019 21280748 16106709 45916900 16223059 20326842 14913818 21132998 31534083 15995530 37027813 25571773 18560123 17196194 22474219 22559799 23068866 23263579 29100082 23656329 10699836 32846821 20522360 15212230 31470427 11123537 12927500 25221057 29181753
2-oleoylglycerol (18:1) 320767 227473 367556 480688 140284 448340 91795 228254 403431 390385 299252 576605 166729 586328 103331 206723 629332 163959 480471 91417 345198 347379 44130 292737 165297 118338 41824 68644 29948 363862 115517 361195 131083 200435 338300 183217 84767 115511 166749 298561 320811 123043 89886 236238 291553 109013 67060 157532 57039 107243 207604 128192 25782 274513 247617 96163 59295 237412 264928 60372 404036 301629 134106 200361 157471 184654 144084 148810 100209 470693 390465 186584 202379 217798 41871 190121 1321440 116167 257004 418036 627369 923915 701682 803370 797045 1069545 1743356 661906 949818 341895 486951 334774 909465 627604 144900 453029 584590 546823 336051 484914 459490 447095 346587 325109 334699 1690550 1157616 5097252 665366 331621 1696869 516234 813665 251997 701953 552477 1021808 979441 2343981 643746 534957 330926 736899 795177 607717 832895 227926 656841 862346 393614 2763525 581273 792103 376756 61016 1025142 483575 672602 1090741 2081452 988527 581484 366967 820452 632552 348932 791303 1750223 407746 536036 429239 620023 811393 675027
2-linoleoylglycerol (18:2) 183919 251780 163461 175589 175028 55283 185196 105894 479844 117767 123673 82130 228710 153785 319429 100090 261471 216356 1374529 54292 621474 76476 59770 47330 111445 197081 63292 233088 39217 187039 602690 117683 209330 221881 108624 124224 53269 163057 250830 131328 205643 88097 157569 117653 74558 303235 133795 105336 147470 35711 179608 134294 109092 112975 199731 182464 137102 68391 88333 152535 67009 123576 158081 296571 134156 187940 435314 88985 113422 57162 134622 117880 214392 327895 425375 121524 70561 229788 208449 87520 213612 107358 219072 86062 174198 300827 78928 125174 89087 841406 156780 109125 194708 414415 325447 782658 537597 355260 355528 760140 995374 387461 797054 341045 306264 358379 442595 503460 144308 148898 265880 323328 215708 539547 241288 224935 309727 349256 845262 935484 1622263 549908 1306678 1101221 946750 640633 444903 1700957 608837 361394 343084 698601 229463 241515 577771 206333 468569 298314 213167 549170 357040 586258 535883 1075915 374526 1274210 552123 1111205 718402 803251 1060378 433866 501990 407261 831202 434698 255345 1630657 531034 553775 193975 234433
3-hydroxydecanoate 175653 51266 81827 101947 58065 199280 175897 95111 77087 187836 171796 58580 209397 34047 71735 80101 41443 162265 256928 151278 480019 161594 1042229 284252 101643 292880 112184 103956 201030 247805 272915 270899 570416 192529 135536 113973 152551 170996 143859 510498 107349 22510 63030 199421 51655 307432 58120 95528 146085 54352 79511 223048 253823 83991 115027 244029 97213 530685 151775 91963 95327 244579 1055012 201365 81852 108832 80334 108888 154840 141127 208525 127177 106552 511197 275615 44686 293230 48600 288606 138339 118468 40346 120151 102693 152322 47499 178620 263101 118854 34098 50174 132264 52655 147677 124331 113065 82841 240289 529476 124512 363583 321737 378391 400910 121023 165365 231314 175037 116457 411894 260167 304525 280659 159181 388588 55365 42514 1633092 44479 121140 1057794 890605 458617 865030 1143301 2686932 601027 221604 2695383 644108 534317 1564665 930185 775228 492813 629302 966136 589875 583434 1053810 687951 866604 664164 1045243 1130132 831071 676150 1041408 777603 917978 484513 1245202 1028835 950764 865931 1214115 1264209 548530 1335828 2949598 1287804 729534 1315693 827317 988077 1374013 1350560 1662555 925135 608453 627494 890822 460145 673575 681168 795247 302302 1280010 1113779 444382 993730 1922436 1202174 1415068 579745 2670888 694657 639774 992928 4412059 1572261 2197124 1548764 573843 2336890 1388316 884946 1047704 841043 454429 814333 407776 900104 954722 574520 1241043 500629 570701 941830 472271
EDTA 195352269 210088080 154113137 188273041 180704673 181330693 230715150 443589113 184222099 121744320 227179424 108341270 225462296 117845544 230828968 184384209 196675961 214934109 62585 238147898 237080812 312648873 429222512 614550650 186276027 584378312 341280587 375985384 199318045 521167112 799514546 293805824 270837727 146438975 209140251 249030646 166033797 519869345 210390845 182702223 201059117 69719739 229847380 210108467 230453354 187768992 218746969 243218611 293254075 168884836 175073571 118970804 138341475 162811357 245732969 223482466 278784035 740907126 200609097 259968106 337546156 321260982 246962691 233393410 192852115 589384859 250366992 205722288 325912107 440974286 362757177 237141075 229290445 219148097 229632836 206853596 214808148 237987582 263471916 260162319 199553926 144043152 209938538 271702077 156425590 192771536 209988642 312124935 215196180 138155163 11294775 256887748 180415582 148700670 245675932 195715508 175308897 837576012 255534762 174155577 439394565 564508930 309354317 189113651 261844609 372815529 288748852 272302794 272393338 629705969 304581015 250024629 319614720 506306438 481998898 450419367 123110407 340227019 1158046176 270178583 1490608633 1485624376 2481866225 1364366153 1728561367 2967550477 1855970214 1887836612 2023850112 1620103698 1974442808 1018550168 1751861741 2441105714 1860311091 1855149094 1898444320 2853920630 4214169244 2767207463 2465338480 2497574367 2313143325 3699028662 2549017034 2390678348 2611431087 2057079408 1977751577 1756658579 2044379599 1958325111 1584348008 1603500442 1983495722 1767097313 1540437522 2119950048 1851194669 2197340299 2148667274 2546481662 2012650200 1946919647 2150085802 2221646398 2891903029 2605166200 2824917877 2608278275 2528283728 2575418800 1798066377 2469016247 2450153475 1528636643 1981396275 2858007929 2188346444 2038059499 1831075108 1698790477 1871942051 1944595822 1773467028 2023818714 2418893101 1949049819 2403593167 2132773503 1670197165 1970659622 2033746380 1647244578 1955856605 1978296814 3253705145 2838529676 2414286851 2938655762 1899609804 2910162884 2653690452 1871175445 2603360294 1683585623 2484849334 2727004262 2617466422
indoleacetate 419481 297849 243953 264436 274415 342434 255547 365492 309456 207572 497926 281840 263226 103403 218010 119502 184065 438320 75676 389906 341671 152387 180318 231076 141204 142857 111863 164668 120838 303038 136921 268404 140502 106948 324519 470637 72127 135522 444560 119641 234415 188894 188372 503411 216022 214085 211894 372827 424029 364224 208408 398922 269311 244734 79046 272328 502346 307302 170282 224824 327711 228489 408411 440875 107629 109556 194276 91105 347894 234436 78287 209482 189941 328405 547929 171913 468206 46623 152289 379285 152711 290481 250536 539631 321965 431714 357752 506091 192013 125683 114701 313138 384028 151504 358130 125371 278041 227174 354430 482065 454933 161741 108603 186786 249667 175581 266683 96698 141535 230777 178127 309248 152270 227396 212659 349070 45796 101415 179654 200584 2005616 2680546 2084579 3619413 2858967 3945908 1390734 232216 2743700 2604940 1229864 1643768 1636045 2466694 2125474 1615405 3880806 1524847 1641475 5556711 1430103 2637956 2849339 2637819 1538977 2234523 1503172 5484498 2194343 2426114 2529063 1125283 3357101 3049639 865790 2337436 1380193 1561010 1344371 2140933 1874837 1886574 1461542 1406999 4106126 2583908 2333407 3484380 1304671 1616568 1662946 2874394 3792538 2159970 2513940 2499440 659393 6029294 1512496 906930 1777491 2514747 3168762 2214884 2457591 3833668 3715905 1910647 2162152 2644220 917092 3903134 3571419 2556061 2663087 3670607 2660658 3232386 1707958 2140228 4183809 4296412 1746317 2715794 2307383 3085679 1603330 1961491 1879369 3108872
1-linoleoylglycerol (18:2) 913115 421361 1048698 864120 550194 480885 407633 165836 837146 841971 452081 777217 358194 510196 325449 704970 278086 496863 1180456 364962 2110800 1784281 594898 15125278 838042 9321952 1261368 803085 642495 689956 236754 371761 2582349 2370843 1499679 1061286 1008783 331542 2389949 12386560 1021843 57455 615232 348000 641703 1186803 428161 595745 1261121 976896 634731 628857 704577 384559 964397 432907 242869 24221 810165 1106763 1577154 1074835 246395 4109961 1329706 1545165 2029755 1332042 2005658 1659596 1697872 1909509 2097472 1531927 1084453 460786 1256901 987872 1437576 925441 1396470 712509 629836 690272 1943954 918967 411864 183300 322930 322432 239803 923602 513124 2014631 392786 480682 518217 214663 1142760 667210 2156612 964710 4014573 1186674 1622513 1359599 1400783 965907 1831325 173112 2540805 1288013 1207537 356239 322554 689449 4613621 2040048 706328 1473748 3966138 3996271 7430560 5491197 4008466 5491027 6913326 1181242 16659455 2722207 8765852 3108119 3439580 4535361 1166396 4473858 7793492 1799573 1126024 3782521 2780122 2503839 1779488 4571644 574161 2081496 2815219 2810933 1894381 2408360 10433873 9657031 21092005 6844337 6139143 14395897 15951219 2217579 18842655 7315411 5804185 3431991 5308329 7964327 6566726 5448829 3011816 2554018 6380481 1569788 2704956 1613289 3513850 5555981 4410663 5415315 2788008 3452688 8162634 2634212 4231519 7333243 1692031 7396783 14470609 5254187 13159807 3248959 5102917 14988900 6251460 3278461 9998215 13029720 5833356 6395085 5037121 7481297 2961999 5024705 1696331 6082208 3141753 8571351 4115282 10461970 2035687 1237332 2936676 3619707
androsterone sulfate 1292882 859582 4150142 34482 3808783 131881 82370 2345931 2192702 63586 7215963 55834 1908566 461236 918268 109193 430680 380021 4944442 46169 2033102 51112 2672050 133115 177203 4586650 292665 2339340 237087 3588509 709648 2323616 2396212 2396243 2063904 2790435 611655 66735 2032929 644864 264107 30555 1136743 73207 1375761 4114516 4295947 462523 926982 80536 4514394 308120 1923407 1712946 319198 1301462 115229 549719 892205 986936 3041562 2073493 6464605 1127180 2272579 2635125 5888531 3477294 1701282 2062487 820505 5251522 931501 101441 661657 1203091 1055275 764171 2210232 1656484 67493 1156957 3810455 507078 2217572 1328499 467194 924007 56557 205578 1746600 219551 569541 683225 2149348 465798 267598 1097062 5478049 1169909 174469 429204 1013397 684719 1924287 2898379 2953042 3816652 1267984 3074818 40079 391365 549020 645948 733594 549188 910000 4374686 3074905 19568003 3063060 359180 20836536 3080968 25664568 194965 140383 10755291 2128835 6850781 24708918 14817639 23270129 22183865 16056027 5019332 26538542 8949253 4535440 7258001 7383049 32175125 27894974 1151796 1202398 2021439 4595883 8138395 11468891 30755222 6244776 24474041 7854651 23039932 25789917 203901 743954 3054134 1008041 40951516 8452170 20609041 24798542 23416155 11956507 38017648 22422036 7615005 5774808 3033308 20833104 11101261 17174272 458373 2291294 217874 423941 3393021 16791059 10633890 54453829 23019284 39042530 5657902 201922 711403 2907148 8100320 27370924 2542111 6293488 3131258 23204494 28632118 337810 21324221 26826768 6149692 8194518 5738872 12601734 12579355 17851720
indolepropionate 896335 269670 737199 254767 421263 941539 202189 130655 65346 169766 200670 33377 391244 98661 214633 289438 259264 645710 288448 96634 755014 51516 45608 37652 108376 73437 66200 319484 43998 76488 148210 486387 176854 93489 291543 81606 381664 1146527 252264 135222 104706 205285 760962 484752 397939 1251029 795291 130826 70771 505253 37032 213898 114216 168683 130396 43458 37705 27930 116274 149267 60987 28850 39103 136844 203020 251314 154286 1294282 640580 4766065 1064875 218523 111502 135632 863748 257072 70599 335035 210940 192265 87109 359030 229642 43462 51034 31826 195947 159217 40834 127794 37645 1323927 1847571 2534080 906907 5666258 169531 1746761 3798025 1125162 1449487 602192 2854612 2250785 5937743 2128743 976105 1964796 782238 83166 1614628 2828100 3019781 4119979 3305417 817529 3367544 924889 16656109 2806037 936813 8293185 1363126 1391916 3649653 645014 921959 125031 2032552 4886308 738745 2148596 5246526 4373398 2754597 2345138 2802359 3889846 1227506 81341 3956451 2845970 1306609 11367433 2259541 697832 2496867 80482 1709655 5515745 2644266 973165 7186736 380513 12237285 22118017 1206471 3463591 189459 1020204 203275 2235567 3838485 1772344 5431364 1757656 3411789 1726689 1324615 2106382 3417783 2884895 2717533 5992447 1563850 573243 3767030 3565166
dodecanedioate (C12-DC) 51212 23084 27896 58037 25662 41257 103796 170054 58787 71074 51251 26385 515108 19352 36314 25603 26068 27987 18812 93614 534464 117984 4637107 160584 31702 343888 99253 20660 35235 69641 124237 83708 470333 35888 112051 233445 43279 31268 12219 2307919 32801 24244 37322 461874 19501 26328 80198 31300 125125 70912 34213 25292 484984 53048 38533 51468 29595 48203 76122 656723 83390 33740 75827 45397 61749 60462 78760 39579 52515 29674 384455 141693 21513 163395 52811 109151 79904 28199 65453 44759 33361 87837 57775 47821 78078 58547 69229 29338 75297 37908 182216 22951 38645 197485 39284 127950 92669 322695 505819 106828 267231 82211 79325 26846 51872 41149 64730 125203 45536 81476 33511 28884 12079941 43120 384512 672229 349497 463963 861293 904045 381491 125405 827087 310563 221413 467354 322593 505411 2319908 932945 789673 269299 1215033 129688 532401 627216 689440 559853 540109 663406 198125 652854 601264 378009 227360 943613 500867 583759 260178 1660982 1261216 262585 1182379 914520 360431 1147535 483734 1085820 348988 711020 409747 465169 336573 466995 382986 374066 204531 436885 642084 770251 86539 891224 801954 193436 622868 675778 129724 918030 427690 1041168 427587 252694 460924 1703864 4362716 1534361 455944 571498 701187 573465 308948 506161 394749 344148 364147 453357 620460 977224 320365 579277 502807 636420 181793 430771
3-methylxanthine 112234 768568 26612 760369 44818 144584 491974 210581 580662 86422 390536 389243 46131 1335293 190128 493241 194913 301101 96282 24154 66139 29106 69951 29671 62105 192378 59936 19457 24655 478163 906784 42392 342730 214980 204250 839569 179396 676862 609938 20971 416861 314093 175383 33623 84824 108904 22104 28369 34097 81523 231327 229104 18968 70221 159372 26871 60823 34669 208164 214019 88902 203390 586837 297722 162144 510752 74272 103270 37389 48128 138871 435884 876983 982200 75781 120169 106509 23499 87619 166147 18097 205001 207755 139205 84554 738865 132188 81667 29372 588608 208737 1972031 3322946 3945407 4311795 4213368 714116 3839060 1927860 4456919 1017479 9115741 3025954 4204721 1254941 2289611 2382004 100385 6723348 2167540 184136 1860447 447159 3105976 1393071 2188471 843120 1605973 4368037 11977736 1226181 3611076 3940775 1451226 1385250 3045019 4712086 3099116 4362688 1427259 4202874 1237861 352134 541602 1301931 1606060 5098235 9925176 1193567 7333720 1943877 1087303 1876736 151974 2287839 79730 186958 11970717 3947520 974064 1043187 3040896 3318376 5093832 2412122 6466063 1831435 1445097 176490 1591084 1901462 3167662 509016 3504630 200184 5563144 1212456 139908 2104551 975747 2013139 6444250 523184
3-hydroxylaurate 66354 24017 66664 72315 51235 70722 124528 50233 53613 165684 185999 44176 158987 25750 27274 129620 141632 209098 153240 162568 99492 306881 112488 87007 166271 68611 77789 108725 186792 209487 251003 152784 91002 82351 48209 61412 58572 62857 176871 35352 46956 235127 39349 265926 47188 62828 68262 28327 39695 173307 175131 55600 154187 158302 39946 147684 79177 47725 17940 111684 528306 70012 44792 61940 51141 39553 70448 108529 63318 69715 80405 748852 120301 57600 251425 29139 208164 105344 129386 28564 68802 44008 35784 30880 110876 348376 106453 23786 73039 19373 144208 79294 68774 54799 427824 658226 111508 143671 264959 188966 149050 69082 113620 109533 82538 45425 482383 104488 209453 145153 136968 356929 35137 40629 392662 21503 60048 1091607 657258 471961 722059 1655656 2539693 210435 178843 2362911 509465 538700 1425399 651733 408670 237559 485493 658304 593748 202771 876158 313931 298280 247220 519667 901903 441495 262687 590490 419440 366774 256276 1972298 562466 713283 816019 525085 821800 295018 1376596 3263766 1734554 392923 534820 388174 471313 2344240 1066876 713681 446699 249697 215252 392438 247493 128932 342381 183717 76358 397203 628099 137494 722565 1552602 1596804 756428 388217 2750909 357956 354250 685683 4430056 2018676 2043279 471434 417755 2945153 1284913 431320 473767 444353 227183 304768 119961 403842 428478 154328 455862 154686 100709 364026 57138
3-hydroxy-2-ethylpropionate 159897 110559 83746 99062 76729 70336 164530 217720 106093 91507 150804 128644 145198 61776 128943 73256 43015 68560 81027 231923 150203 156541 211915 212193 109289 109375 80553 152934 100996 175925 95234 118691 105789 77767 151119 136760 72499 95347 197579 149171 92886 17146 102751 106928 107335 108941 162568 99847 165543 112459 64705 229635 100087 82789 86509 129958 118856 108782 123585 109587 87742 171152 154528 240779 90657 88299 114487 96903 126089 105680 133755 194457 82119 116833 120903 72090 136112 277122 118614 312880 89152 126358 115294 109018 91246 51114 148762 118019 58671 66865 61495 166554 135227 127330 142723 119230 118609 100744 104710 85269 189764 132091 139346 196113 183137 158641 178122 62532 136689 91825 114947 138944 118286 106464 167070 167604 138370 296594 62105 89294 1734512 1843412 1258384 1200101 1487989 1375906 1425874 354287 2244039 929852 1209930 2121967 1850680 2086832 1423155 1027162 1924520 1522392 1646966 2493563 1274410 2597035 1237023 2732855 2602591 2338165 909389 3088502 1136599 1308340 1588081 3366380 1364502 924808 867276 806728 2644514 743509 1618172 1902966 1053594 860682 1495320 1425581 1763436 1479831 911105 1766205 1337773 1030122 1331735 1871477 1785554 2010627 2045056 2147166 426571 1843401 1178153 1125351 2306949 2507990 1088111 1508624 1984613 1584366 816269 686679 1254692 2528831 1284556 4102358 1300442 1099440 1478851 1719315 1324290 1883723 1809036 1123686 2254103 717674 1671477 2265154 924329 1598012 441918 1139156 1807939 1642870
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 231750 122030 294109 62609 121366 39998 133117 106174 753471 137031 986753 53297 190082 65082 3122071 105392 42315 127712 890250 66976 848287 46257 124553 81805 138918 305026 210315 154844 600551 143612 409297 143770 165564 91780 148807 815237 1246402 489439 67788 530930 38283 93945 57392 353243 59312 604580 108133 44558 114402 162981 322918 99786 178663 148414 96341 95454 222296 43525 1849281 171644 34807 60804 126327 37136 394224 135178 77710 554604 109584 123974 77071 171925 144474 55508 317157 122536 580220 824957 146953 527435 338763 168600 57548 92700 114952 428998 106586 73219 75127 107622 72842 165205 101206 44943 129554 334377 211840 73274 73460 65446 167495 7690950 1571824 68688 326673 161693 399836 92192 242909 722078 162092 144213 419099 1850887 846288 984692 2197524 16369855 2498147 1100511 643731 318937 1408794 1335116 496503 1273251 3312024 1279166 4480563 1756556 785290 506146 4648237 9400999 512851 11342907 558411 1246380 6225669 1026698 8215615 424965 280852 6275935 360625 441260 296438 344080 476219 8285334 693406 658656 399544 511493 1150151 348868 290172 8155693 320562 1988987 648191 481262 9587891 8338012 3447077 349879 555388 598586 3843802 429985 1307765 232718 608778 189371 651383 579706 4715568 4988837 279309 580195 6535945 2013984 1628254 6901241 19374857 931154 12095609 2376229 3602035 11082035 16974609 912645 1766640 707024 497543 3102313 1532165 335518 407074 1455508 3178310
docosapentaenoate (n3 DPA; 22:5n3) 584762 371640 623053 150261 195499 318138 279150 292364 212719 690868 1150734 417993 372869 411992 303073 526273 196597 221486 594558 1035824 2834157 1488525 2775377 885041 850861 1285828 1235065 1267145 650097 955691 860209 1318800 1047889 1611705 1162192 934506 819400 722691 581132 1904758 322484 101380 383185 535973 347105 1623329 285992 297957 1361704 1036455 519018 720969 629451 673697 629918 512112 263897 189428 258888 308370 359857 1929029 3776903 1348003 1054242 676301 887778 858855 949197 2078154 983931 1571975 1157895 2855754 1144787 948771 2341327 417343 847557 1218069 779933 410649 683181 274713 357925 405913 198614 982162 436594 444279 95295 303912 652422 1512029 218632 716578 227400 413906 1702106 454215 3117998 1086434 2173864 2043760 1862109 2569331 1069913 817437 1700062 693476 1611092 1394109 1521015 942213 973881 705707 5223701 3042380 156539 2766412 14213213 6604733 10541101 8889342 20782269 31360685 4207947 853274 16284467 6587681 9699943 18431970 5492120 3938261 3541243 5011835 5484558 6193642 2064057 12752410 4884714 5454382 5571037 12110976 11386834 6603745 4453059 6304992 6859333 8421677 12949929 20617494 10741769 14900188 7584189 7492414 16026126 12254672 30578870 23718130 24309967 8099600 6969641 10053334 4658039 17305265 10404052 8253017 19782281 6843315 5018759 6878744 7283612 3426512 10230179 3278512 518786 5464222 11911127 2345226 11726807 33100954 16101496 9362236 17427662 20265707 9872111 5583449 13742409 34559655 15043479 25904076 13896143 18722170 46409045 24945698 10421371 11229410 17144755 10871576 9264261 2543757 11530935 7688273 5432590 6692609 2873691 2011593 8546797 2687293
docosadienoate (22:2n6) 61011 68801 42827 41968 83769 80294 42154 44496 93970 124793 34606 64884 46769 33993 56527 41614 41845 171963 144654 363751 182773 385429 227885 167176 196014 159005 178020 216305 179454 164244 176232 206110 230377 94086 184371 276897 112313 151157 269263 33057 56889 167961 247690 32741 42059 169741 52031 80886 119122 79048 68448 61060 86178 46067 46734 55306 67369 113193 189420 305609 203993 172586 119169 120948 105373 159729 190507 170946 179478 151970 297433 162265 103325 320404 172033 188739 182158 83629 41862 70579 59321 40914 60134 67127 119135 97301 44555 71208 156806 56711 127222 116587 243385 49361 246530 217408 226796 281499 222456 408813 242774 208667 184265 146224 249726 145981 179772 129104 313472 75947 728128 412929 35904 266735 1553919 616949 1590016 1212697 1689807 1636269 547904 159605 2258220 556929 1447013 1993210 896562 576890 507314 727323 884820 559077 301719 1164906 586453 547449 415367 1038589 958972 649146 528071 718965 923478 825682 1634154 1899582 1105663 2257283 1017550 1077840 2778746 1671897 2097311 2269633 2179660 1280534 2028101 1282339 493109 1724923 1783207 1016874 1568531 711914 760475 1306762 840497 384085 1635989 592276 165615 868123 1158354 367747 2022584 2311841 3962979 1104630 1640109 2287105 1149101 1018051 1646945 2426384 2183305 3432848 1676361 1330776 3395859 1978213 1839418 1015192 1032226 823756 893580 415636 1424727 1649665 976384 1575395 381982 475129 856508 384979
adrenate (22:4n6) 759748 538634 924983 1614698 980481 671917 556560 1307497 2943301 508811 631818 1343963 235544 795883 425535 380636 1676274 1903591 5253198 2690855 4977939 2130678 1851205 2905033 2613048 2878690 1644864 1471568 2349370 2618218 1853585 3644837 1399434 2162064 1388903 1413112 1885509 3293408 290421 697464 1949538 591197 6008773 480065 480234 2370380 1417094 1416511 1968958 1284741 851570 1015723 1107058 566027 231010 394753 469707 832486 3182394 4699873 1604904 2022503 1208568 1412494 1497230 2223899 3776514 2461383 2524373 2547439 4800211 2242064 1780180 3667920 894820 2188943 2812164 1203930 1847524 1257294 3098166 726981 989909 763310 2027945 1089531 782041 204533 838879 726452 3206220 683416 1650493 739935 841623 3500193 731461 3281088 2108594 3850949 2905685 3115162 4733122 2656928 2030491 1642436 794856 3965276 2826765 2952439 2023588 2380699 1133318 8930326 5005624 322276 4529174 18750864 7741548 13653713 11164519 36036485 33704606 8608976 1779450 33440819 8271218 19281759 45252668 9314331 7122872 6295956 7418566 10668270 8240174 2566718 18339913 6464969 8351033 5449799 12176462 13537281 7825967 6129583 11704067 10949739 11999962 24884750 27963328 11602097 24535132 8890363 14985171 26830328 31919242 40739334 64944655 40388432 15525971 12567791 14772400 5878598 24722811 20060890 10883045 17700623 9099314 8137608 12173634 10829814 7232083 16244952 6267649 9748336 14684126 3210751 15526113 39155575 34040472 11969754 32184272 44876364 14188240 14587593 13819112 32461221 25840264 50542608 29486881 15477375 34316518 29223728 18855348 12522198 26703660 11239448 11203695 3673587 17217079 8947341 9545316 9172620 5214440 6358938 15347814 6010154
10-undecenoate (11:1n1) 161742 305538 431670 441074 490924 233002 913236 771684 188768 759669 558726 260239 659824 171109 635300 300537 147799 379701 319490 1206970 580510 1161430 1371911 609955 885401 372261 640218 730960 611787 1309592 465916 1323332 1186351 1125171 898035 804251 435714 576833 848576 601397 358586 176711 703387 558960 236485 817682 262434 644785 762892 180701 247322 792610 938520 573815 422425 669528 622609 905861 559418 738429 441757 1177774 550959 690672 454989 496916 919107 476156 454326 1104914 968571 574146 604096 1237323 743866 276443 798744 381652 748611 668791 440334 100604 112797 554897 262548 140884 470988 770693 459338 222078 118523 366529 206428 859608 337346 713271 359906 344990 811316 215360 1440590 997705 1143289 857641 986894 749590 506727 461951 1118534 642225 1231935 831717 691529 559342 1492262 500698 484186 706034 201966 402462 5480232 3909741 3241836 5931530 4468971 7648347 1930700 1059127 6275725 1914545 2237713 3747210 3159335 3125623 1076161 1759483 5041371 1850986 962010 2706892 1461165 2183283 1913530 3615154 4573981 3946466 2230494 11284522 3987838 1931873 8070529 9887086 8738318 1073386 2164406 2000105 4402330 1672858 3078789 8207095 4156797 1656350 4342486 2413587 1753525 3777995 3220444 8412422 3076119 1952381 1114750 2601709 3580057 2543164 2824566 3020058 524748 3500224 2613033 1350038 4280808 9756246 2847426 2967701 2209313 4391869 1824694 3309745 5574395 9155502 4866266 7184448 2305626 3174260 5895849 8921325 4063047 3016831 6306570 1013471 3457793 611391 3782992 4572377 5037530 2739004 533730 673748 3866458 867926
myristoleate (14:1n5) 2430890 1345618 2892737 2979645 1059396 1759808 6666084 4133352 960519 2893954 10775935 791426 2476530 731613 1316321 5852976 687253 1522986 1081672 14385549 8033429 7027042 34441947 10411553 3434556 13337366 8695954 7973540 3657718 9050370 7697617 9470229 5075458 7389073 6546551 5933283 4953251 6041177 3545233 10444253 1637102 695694 4811672 4252674 1855936 15084573 1201518 1843988 1738390 1533894 5451763 6856819 3220728 3111904 8439236 2790756 1694116 3094156 2222045 2986200 3152360 8414300 21428840 3654126 6040670 4421630 3072996 6851810 4365443 14020566 4581317 6911138 5580839 29049867 8642068 5218161 11660264 1646087 8409545 13325129 5584553 1149694 3400092 1850307 1326540 1210826 4028794 8692542 4494015 1244892 675657 4478335 1495444 10349509 3246410 5711449 690815 10589861 15020543 3891895 14498053 12497156 9122473 9385946 5028518 24250542 4474591 5053670 3066583 7145698 6315023 11076778 9048231 7524506 10583087 4156965 2245191 31097317 1105163 3747918 28674109 21328838 30063040 38821313 84845541 122701799 3675567 11476234 46740528 20260785 42839977 58657793 8457962 6993911 5553254 9826750 27948371 7191087 5731748 31660981 7885012 9300548 8650840 14989524 53935209 10915104 3542013 8047147 25526688 15087893 48331594 161214862 15666722 29207807 15890425 8530068 61416802 36109530 58361027 106703054 51184837 14837390 37840367 9518663 9715379 78184277 30301492 28267436 22435776 20083028 12676372 14245666 18459993 4070764 15998748 5187798 1393104 9294712 24598836 2483726 24969257 118031179 26107035 15138453 19039823 69485557 14181151 10243720 30624698 39406310 86569186 70092350 10763829 13453079 90932220 42245251 23704288 11331822 34603204 8348362 6461776 4070812 9831350 23533072 5266398 13026598 3090666 5344175 6813442 2267128
stearidonate (18:4n3) 149092 86938 210530 150790 67334 246635 64983 64228 85183 141954 401373 171090 58430 63835 159265 129225 75836 22697 445596 858888 768786 1085434 511792 333326 857965 333081 713626 275789 569927 444858 359327 509099 322506 360683 331844 254952 321943 327027 1361763 198260 156129 51976 538903 37836 313186 33617 279673 209436 84672 196161 270445 165936 62328 41797 38389 64447 263933 757111 1164655 523853 464440 408781 324376 446242 1293696 226101 943383 577355 1563845 608966 341391 362620 84455 224111 390248 244762 45178 385115 52331 115159 76183 191395 268634 167730 65078 40386 156837 51000 395275 43345 322266 333234 458101 219852 752493 344119 1353345 547473 408343 657518 143077 221583 289693 325206 357870 320706 737527 352706 274308 302306 148813 1753779 68179 793391 1453188 1116628 1981595 1153357 4436781 4428821 450436 213865 2804418 1507182 2110114 3127629 481661 542199 797372 984655 993635 290765 654180 1604149 1057424 1195871 1195448 2087533 1618655 802627 350492 464703 1140265 1060221 1861897 3951412 1582687 2254521 546698 2744686 2721504 2296897 4615491 4452484 4572818 1761876 928187 1556438 530291 3668462 576038 1633614 2953759 976369 1365727 795230 837320 682426 674451 142327 85068 549906 1309122 1587540 3632803 1206328 620085 2160058 3383627 1439888 311176 2082838 2491816 3360328 2937226 1522524 2584735 4725908 1678582 1158250 779643 2276208 1583186 709693 1076709 1024595 315389 1543306 241148 372819 420859 477297
5-dodecenoate (12:1n7) 380564 130007 673031 693143 122303 362542 886565 565798 77533 494369 1320755 136784 694790 31540 73973 1346348 55194 384349 737266 1426659 1525779 686185 5790538 1400897 967644 1764404 964314 845647 609588 1561530 884061 1309631 1144648 755080 767571 843062 835331 640158 362314 1942429 130077 773856 680467 215982 2323641 110623 530271 74396 536192 677373 596287 435751 945470 742367 325163 357744 410239 164291 638330 1078853 3942519 600074 535248 605622 357421 750852 584730 1607407 660433 956632 1037599 3679903 1029477 720428 1389444 196120 1050027 1158432 649025 431928 242561 104944 330879 666915 1328721 457855 62315 79438 600956 73201 887690 249789 667213 217889 1136088 2427960 578161 1438479 1501316 1280869 1329575 621189 2496927 595058 514678 534078 739652 725013 1406917 1418977 851736 1373155 325157 300568 7480918 61065 524067 3630346 3260388 3410462 5873537 13458412 13289080 998229 2036101 7519882 3330809 4226505 9532686 1526456 1569796 1596470 1603959 4184241 1671595 2140809 3097347 2408385 2292685 1330499 2204100 5875628 2266451 981697 1996828 3038663 1871083 8110716 14327470 2396586 3070714 3061149 1990967 5770392 3454914 9171049 10320477 5419538 3456262 5167336 2511278 1671251 9125734 3998283 3232864 3604513 2056253 2529171 2075720 2716617 1077444 2571922 1885015 641270 2186055 3144437 869392 3813887 11877008 4143566 3280464 2933389 10550278 2429569 1629639 4489751 5572089 9495650 7073711 2432897 2030418 9044334 7140393 3533623 2551823 3762037 1366892 1346287 1019888 1970656 2791363 1349560 3292067 779588 1990315 1359516 1921318
N-acetylthreonine 396266 363857 357297 369903 283160 371102 413071 458853 327798 339048 481433 362641 414351 298773 362067 275901 382718 323680 365753 442295 365193 492004 576763 729726 545154 284319 232125 369219 386455 861148 463579 456821 400112 385955 418458 557790 326992 335864 305442 417224 388588 189484 279907 300016 341744 469401 468619 437825 584626 377487 328307 481726 387316 306611 417798 382487 267820 321761 424130 563750 548650 529935 862564 636451 446012 431288 495220 389158 486478 555456 346137 578052 348788 485878 428419 377022 580532 354157 413383 526081 411427 322337 279048 348717 320271 345384 421671 296334 243359 320542 269084 552383 348335 466820 489041 408530 310101 438708 364748 298247 431910 429130 422722 459896 593245 411262 456891 381977 451979 370457 424750 480934 402063 347112 551824 340086 391188 560852 239717 278024 2145985 2394772 2074907 2353731 2123619 3306128 2844094 261650 3539591 2495345 3480804 1994236 1621652 2519543 2808529 3593394 3260003 2451549 2857533 2626289 3365445 2656143 2720584 2724211 2775496 3255587 2921957 4746432 2419461 2445044 1766694 1735456 2647580 1791436 1575312 1589143 2049659 2044569 1273686 2532779 1584929 2182427 2356955 2560939 1627948 2294510 2135807 2048767 2511016 2110712 3311451 2339586 3523766 2400864 2106425 3009247 800296 2872035 2631148 1919055 1810755 2167457 1572605 1992200 1748520 1944298 1817533 1978602 2419055 1989166 1547082 2720113 2022053 2396547 2322815 1549255 2992150 2954477 2240810 2711487 2806411 1952699 2917689 2080252 2654568 2864178 1153192 2058416 3281704 2564903
10-nonadecenoate (19:1n9) 713743 231398 673802 560441 336791 510093 997825 832473 288083 932310 1637999 226014 571248 423499 324786 738370 202253 302999 174874 2090916 5851912 2435548 7198350 3167815 1385349 3244194 2543463 1914120 1559266 1677525 1648930 2570340 3288001 3194769 1747466 2187524 1410005 1583605 1206147 3614950 495912 81017 724269 1445381 478745 4214012 316529 344531 1587636 718254 851010 2067870 933209 812011 1149996 772504 423174 549108 384229 594038 1335767 2454308 5602938 1491256 2214341 1189107 942848 1343033 1913829 2938414 1724109 1734934 2363933 5096794 2279498 1355487 4196201 1261270 2259554 3456442 1187167 396130 958756 474281 306882 368671 596522 1654446 839987 490166 202513 1025684 485668 2221093 835479 2083701 214365 1161372 3328377 746838 2580507 2758811 4525130 4913624 3335503 6998759 2585287 1668788 1868477 1965289 2942720 1814821 2160700 1583662 3236819 1162565 4361024 5460042 342807 3413836 20723995 11663861 19131663 21137025 26188945 32004986 3138985 3924112 22271076 5697972 12440898 17515845 9381242 5409098 3648218 5898213 8433907 5672956 2528750 14787297 4332365 5080412 4592769 10841201 11176745 5524532 2942102 6783766 10361249 7208981 17773588 52143755 11614566 22260183 7619982 7701685 28717277 13867016 21024663 36021643 16160544 11296900 13193942 9676382 7455572 19405923 12030275 9893217 13631152 6608916 4758916 11335874 7175483 3368556 14498764 3617283 1608726 7834000 11391949 2546042 23256384 42239259 28145220 10760276 13549323 23684865 7720040 7142500 15919292 31639629 29419786 48213982 9626982 13637143 34901364 28097572 14597708 6554316 21099488 5642452 7111329 4580447 10609205 12582749 5253410 6472644 3727824 3741573 6141991 2161588
10-heptadecenoate (17:1n7) 1652594 717698 1481603 992098 608231 901033 1796217 1695888 572078 1578815 6240927 469661 1182442 953161 602768 1752980 471133 695242 368306 5455247 9702914 4504334 16680641 5126110 2717254 9315096 5341676 4678423 2529002 2937148 3917281 5222151 4189738 6036004 3279706 3767799 2507676 3179992 2634535 7711846 1200479 315742 1611328 2576205 869463 9510663 872592 744258 2875308 1725848 2829067 3609145 1579256 1820349 2895749 1644685 836130 1033000 664153 1264622 1897924 4851654 13378752 2213559 3943126 2377615 1308222 2646228 2942726 8687445 3381788 3040979 4192918 14876734 4359782 3944515 9444430 1503693 4771654 6918649 3296956 915328 2482142 819140 663145 658255 1337662 3530786 1844815 973902 448643 2203612 1177130 6201050 2018272 3269882 371199 3172543 7089216 1660898 8328741 4185162 9530744 7841248 4681957 21690770 3653707 2933594 2313793 4235085 5351312 4465616 4227470 4023234 5943195 2273508 4764833 16146244 604898 5351264 31731789 22526606 32965762 35347791 68885521 88416264 6150751 5638136 44051652 10820915 29912523 42618063 10009632 7098180 7537746 12659747 23772422 7125012 6199151 33610797 7563726 11696095 13224958 18888274 27671059 9036661 5276530 9964105 27398576 14206601 39871370 109942823 21161083 44045360 15218682 8927238 51442347 43335026 44691478 86937441 39817208 22813681 22758255 15019491 10168460 48711288 24717355 17268613 27889591 12969258 9480015 16752024 14570629 6660078 20749737 5548777 3054428 12677172 27296595 5308246 39939746 73488310 42417158 15287955 31516224 55705018 13280854 12054332 24076305 51333058 66428195 75427637 14176265 22976002 76722817 53211351 27033467 11213589 50082974 9139016 11595420 5423756 15989829 36514970 9874501 16369533 5171088 6819666 12829532 3397731
epiandrosterone sulfate 518480 255747 1180588 1776248 680435 778752 1835785 710865 160574 277581 44121 111654 141134 1148061 38231 498238 517565 41606 49304 1539978 94224 599150 71034 1032691 186125 450003 787225 710344 480569 607383 186479 626971 222545 96823 342800 331599 1282418 1808997 102984 221706 30542 1232272 115003 710885 717036 49269 252853 138157 170134 275110 734894 499111 1560399 255957 549680 783072 2068185 1016320 528247 364238 258431 1357618 300231 223210 388275 285556 168394 380615 719368 317754 826892 143174 469611 439118 91311 256868 45285 437683 98672 260749 189888 394924 127957 86655 187345 1636616 259964 80509 103835 224907 173894 445255 714562 731746 1021159 204125 901964 75633 108203 207598 271161 180960 430212 1299484 1453091 5811853 1073970 67887 5917935 837638 9026253 85935 3027755 643333 3576709 10501463 4293653 9314319 6231968 6409678 2210895 9324877 3960240 1871714 2342403 3279661 10635779 10498731 310435 519982 723481 1644668 1888026 3376466 10124711 2137055 5942540 2967710 7007557 5463561 85981 219517 1132845 223964 13354182 2844987 7864558 6878533 6394025 2814087 14147849 6091195 2443577 2324770 747015 9075034 3289343 4652316 117260 672056 100444 183261 1725121 5768554 3505644 18412279 9272267 12278480 1260647 52330 244205 653564 2180383 10374918 2050718 2700650 761282 6845929 8017615 159278 9417750 7650204 2381435 2062730 1780733 4510766 2996023 5725362
p-cresol sulfate 55863250 30188520 21338945 11812380 44415525 39007356 37265043 42485000 18304936 26945380 33265247 31483096 37862526 10591290 34780885 19477769 543826 36093681 12486682 79218125 18196276 740210 20027609 25370247 98289 6427112 3231410 1897184 1691566 1555585 18837881 8937295 7880170 7327732 5014569 32686679 4553043 677125 355995 2231483 7900229 33370840 30571837 80166340 36921481 33556986 12110420 30138284 29301309 52925312 32121308 5625172 28420855 21905941 1330308 39346892 55139216 21048198 6411953 22924288 2603241 2456596 2596064 4007983 3135786 121535 24896118 442730 1013213 570705 1769976 1580084 277705 867641 24809373 1239393 21193572 224055 430475 84301237 5740562 17309445 22936992 55453233 8331890 79811376 70904751 58766699 9303076 11412276 8217547 20785080 56302764 9311258 38275670 35931958 34708562 64194329 50049634 50232823 1868162 539998 713958 254398 8151449 3070009 267649 603435 2373323 184003 760595 3262569 817354 468246 483414 5382419 446038 11211078 55239263 3689010 2107970 469971981 289838425 176889694 230720171 324053812 273707852 22033452 155628489 237830287 70367154 310119566 98679093 311173556 175401846 144877746 282937988 392073562 119202615 79405115 38831923 49429450 368412310 260390716 194233408 146335758 164939486 505065630 142608886 116998232 172334142 125768089 487603914 326535322 93440582 120299302 351820419 205418218 40894798 197331240 381982935 149126478 243127380 373056699 258851741 305861989 103183502 300141279 310651486 207803336 39617442 186632535 162702333 62574921 106696282 189934565 21416334 248520046 264541566 179629698 126296377 378987993 444028851 417924783 26512437 401624216 94563709 360916242 461189830 102610891 85069278 48908030 69286155 188775943 131267825 297404134 127450205 346357122 292598239 61686857 231226704 266205594 201557087 11672821 220930259 140033088 135257839 166700656 419001462 265251239
salicyluric glucuronide* 1508411 29722 67029 1298680 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
eicosenoate (20:1) 2605506 1116371 2547344 2888625 1210022 2503307 2914173 2043232 1311220 4596380 4799636 999789 2455976 1893774 1010165 2322493 970853 1311364 1400142 5851407 26233333 9757616 24987391 16047869 5853246 12835782 8147130 8818059 6959816 6685283 9142850 9506050 13061944 10846298 4753270 8518527 7146516 5857325 5529452 18288705 1069839 399578 2773756 8108478 1453331 16219107 1458828 1427956 5817253 1911075 2765760 5523089 4746155 2698389 3050038 3394198 1435586 1579621 1419011 2096487 6089514 10357960 18507805 5942105 8995497 5252673 3764227 4881326 9200836 9615044 6938692 7579832 7730970 17650698 7278405 5206235 18912534 5148833 8925474 15253750 3966736 1206032 2644186 1632442 1227234 1598943 2231100 6137115 3873642 1706990 1038458 2399812 1338805 7838745 2472818 6798863 943082 4185109 10255023 2578287 10092163 11711656 17091675 15682151 11249354 24911755 9983311 8294972 7097150 11810054 12316837 6383459 8658841 4630534 12816132 2923776 19857988 27044259 1433699 13576143 63422067 29618444 56333243 46871573 74420741 116413244 9939461 7660602 87744078 13560363 38168570 66727137 29415254 26822156 12783884 35107092 31047863 17882683 9255495 41287426 25783835 19254390 13421288 34660596 35772886 14919296 11827443 22466068 32069221 19433703 41754438 103795108 43724976 72084466 26308238 39480734 90334755 40032700 89388804 81872246 55411401 45573191 44865076 37487880 11574728 57486916 49314509 25554287 50628895 22979240 14866451 34860055 28405976 13512876 62641196 13536448 5389576 34331891 37054288 10555738 63301532 87453942 134721009 28951914 34044122 69690680 29927062 30582166 39154780 79641939 81532579 114395928 32502875 42712396 73481309 78293472 48207033 21175457 82368338 14308740 26290660 16256076 43350436 32437818 27879096 37343176 10974656 10912208 18929904 6660902
linolenate [alpha or gamma; (18:3n3 or 6)] 6097679 4351962 8458383 16734557 2781232 13923628 4353076 4975319 10337456 12226876 19406784 1407662 9620654 3290903 3332276 6421676 5608392 3959163 2516948 20918087 134481648 77211059 201816300 136603160 51473937 110199870 80543712 59064643 47982407 54656554 38862647 29966998 115664421 91635650 56086683 57120818 61710737 65581332 42803750 133121290 4150068 681581 8601479 14086219 4773554 59078788 4236937 6509122 18361073 4665317 16317478 11798044 12153431 9508641 10979074 10790986 8610869 2578092 11230977 3857922 60828410 97343787 102051855 69833494 59349048 41645822 44092151 67709523 68722098 115926797 75537775 97997040 69364208 98350689 128375452 22868296 36279011 30967081 21025728 28453375 24908493 2700003 8571729 8960239 6435643 4501977 8448544 23054784 9560504 3712775 3891682 11572730 3664470 32382929 6650498 19079798 1513222 18439551 35571567 12932311 113373295 86345362 119537175 82471539 85768790 78315657 91999801 59233801 78220109 23850713 114334060 20854916 99528982 17388323 24303141 32147873 77126854 195867160 10261794 162947006 172654549 117480086 137877720 98987674 339279478 334826985 32362355 11707104 304245588 58052022 171365693 237975745 92869449 52697223 56471578 53156106 97487535 34306811 52231694 97660172 126374848 56775515 34385558 95852111 117731301 47114156 45941491 39062284 144719225 53963796 125717928 335042542 161615373 237434926 67344362 204371237 270711695 217829485 344268944 371829823 332245882 141078316 90537311 82856890 53344597 212312523 143465058 83312710 487041760 64883161 92829950 94809520 69336485 79458011 77222873 43275149 22570525 87747769 117200090 26327390 133987987 297249207 177688552 89164687 124099116 350983331 218404564 45907774 172385806 265300584 385313819 250190806 160128907 106086366 396434229 238771699 176635225 98080910 291745602 78694065 60869511 60524934 87305349 84962904 140400886 147469109 35906902 26298878 45595162 33161856
aconitate [cis or trans] 7483627 6772850 5569554 6397444 4787043 8066316 4988814 8575574 8651490 6025074 7669968 5249412 7343687 4916502 8358969 6128161 5714445 7600180 3242556 9476147 8674868 7174238 8370930 6392741 5494231 5764076 4398247 4663536 4713066 8102604 3568829 6286347 6732015 5666650 4301079 4730688 3264022 3428331 3637688 7372682 5809328 3128144 4949364 5656973 6274325 6913068 5032694 7252216 8137961 5071311 4797166 8328969 7340299 6392848 5828150 6887621 5185860 5176142 9336417 5013830 4792111 6691846 8378679 4219819 4428367 3970480 4333097 5050860 6153857 5923015 3211031 4917981 6011753 6407692 5317594 4822866 6434784 3954238 4469536 5247971 5671695 5637233 6364736 4795181 6128317 7479691 8518024 8278146 4733985 5159211 3838227 5973259 4212537 8537257 7870496 6195377 5580975 3404422 9966568 6895824 6464425 5961994 6440233 9728728 5841199 4286550 8586620 4316846 4486745 5275731 5803245 8577810 7160785 3945205 9920863 3435386 4933593 7592393 452371 5057808 41477915 40851072 16532977 29884994 22395098 37363395 33983744 29147728 82944363 24331896 45862836 25466947 27078723 51584922 33934317 32361292 30009268 29974988 28503630 23830097 29253360 41259336 24382150 31597511 23922789 37861332 40893487 55846841 27165215 31122167 35267038 31590663 51504095 34864895 25343963 41018792 30124469 28667454 33337894 36023842 27047059 30209278 34358450 40581375 54872420 34018890 49395629 37736519 28161598 33115494 36423914 18981794 24737764 40067756 34352847 35893444 20024033 39807807 40492946 31490088 22492863 39160857 26708829 36763641 36590113 43640144 48953753 28687737 23468854 43505867 21058873 54889125 45370571 32097187 43647640 38665605 26809716 46692963 17327276 33267180 30440955 27177040 24384587 32814634 39937580 41687740 31517630 26885812 44414622 35363969
"1,7-dimethylurate" 147479 34317 51096 27019 43513 149817 668988 218347 96489 40628 45929 46486 42690 86149 67803 42429 129568 78779 120814 31893 34315 246803 134614 208371 25738 13755 58508 54206 112942 111885 78605 88878 139216 158138 28231 114227 82192 178921 89658 37996 508016 130063 32786 343884 338351 97323 75834 86324 154889 527058 94001 964112 44271 957463 51049 165840 1633548 287552 1465934 144838 73462 160732 2621980 627160 107748 2302665 28935 652827 699340 594689 828688 55260 471586 971948 136489 95734 144283 46340 1695061 167348 199099 491891 2614772 51053 145535 512357 338763 187107 1155190 317369 885956 639032 906181 89516 75411 655581 1545617 94502 108391 824830 77067 1042988 2511053 168031 731760 158205 1610769 269077 112286 403847 79542 2039597 305489 235039 38661 195484 45748 124725 922950 138621 335733 81314
1-methylxanthine 195544 38843 90543 114926 267146 379314 1348530 30330 81162 297092 475442 38998 139460 76112 79383 97892 105540 39012 292344 58534 49674 49361 15802 35291 19514 69218 317489 47315 413257 77986 121764 537641 352293 291988 97354 65675 88296 111887 32311 34419 173736 202239 30960 61170 26341 38719 18938 32014 222831 248065 33005 826693 65375 274966 132274 22120 346934 448941 42999 1147427 17273 22158 25499 108777 366185 17970 16980 115008 242212 733844 272088 1495276 82898 758389 208342 220256 1958699 705034 630700 489793 158312 175814 1210459 770575 180286 2900161 50188 446746 742660 632007 2099970 127019 726006 139883 1575504 221536 261632 260685 115815 1703572 449262 302829 604801 5167352 223039 511245 1789304 919667 133865 366282 2308002 411928 1647563 451974 3353687 319630 158173 564382 852871 83784 158167 320061 1705024 94256 242678 583909 4683829 779839 3359281 245692 6127075 780921 103698 250109 651270 148415 2598202 223709 183368 934865 175016 339817 135109 1207396 157183 415518 104289 397359
phenylacetylglutamine 3146411 1242070 1288586 753653 1754010 1738777 1165525 2673653 1168415 744761 1883713 1814633 1585220 293795 1015994 769922 146636 990920 1311601 3422132 1017102 227697 1608974 1075395 65519 454791 97014 115273 56650 342049 752893 318087 621891 433152 229982 2643953 605389 261913 213834 126841 899698 1078480 844770 4392127 2957027 931643 611507 1368329 1263345 4020289 1351410 378837 947089 1097964 137669 1772108 1664474 439809 720911 1104117 92155 136219 472656 399411 196519 105504 786859 106039 167688 113083 48085 216906 157340 374830 1402234 120553 6074813 134389 392340 10915410 363811 1575798 889791 2057397 257109 2459836 1964948 2195110 473227 322107 1163503 668633 3825836 581647 2036505 2022881 2140678 6672671 2005106 2579063 587420 117755 134370 448905 379875 663619 243721 127940 110928 446113 180639 670360 1204746 160478 320839 212580 3338585 1276827 2876838 232257 9519103 19006293 18123172 8371684 24481490 16669887 16108407 532604 11774629 13634901 10069053 14360430 6852007 12963717 12685848 12255919 30582338 33951834 8981247 16372642 4448402 4478070 20553766 12390164 11503993 15500577 7780544 36525444 16065379 10890403 7696585 10869118 25199166 22695152 6814216 10923063 26444705 12706884 2176837 11460295 16958006 7600605 7770973 21899892 26211152 24143071 5357050 20325225 19429606 8707917 5067879 14358022 11562817 9762855 5609776 17540101 1714283 21270151 18071134 9347487 12840098 14667778 31745056 18625785 3106745 19161154 11271419 12453613 20027013 13964670 5669431 5732681 3357838 10166036 5114920 15984341 9387148 22087271 17404371 5023141 16361181 16303725 14558805 4071398 11530599 6511110 7978979 11697635 28790560 19188881
4-hydroxyhippurate 140148 99151 105091 185166 79199 52360 136047 169244 97590 113448 33727 169958 34384 52903 97457 229916 36736 29325 206612 47033 427942 392459 120570 280663 215020 277873 466927 213949 326970 238737 89086 26466 182327 244446 373013 452333 104390 194677 443026 97097 92632 73227 36648 68157 53370 37952 113981 223873 66636 223826 37100 79334 129878 104059 57138 35211 53276 140096 37598 98851 1626130 805303 35144 517763 286588 285236 470841 321840 327616 436814 47155 294966 66244 35089 235757 140824 67353 1059813 183146 167512 37282 318061 35027 59263 89159 70505 79894 248167 36635 50392 51935 43658 216224 76400 74505 58571 44384 66441 42591 67677 411391 227147 197585 427455 218671 142736 225588 187411 116057 386002 35898 1092795 43847 33723 433819 146264 196916 192887 123618 600012 1812199 762269 417847 427762 1848550 1246634 82633 1113018 531427 3172857 349789 954492 1748001 2166875 1859532 748801 661557 677638 500786 1318893 1130880 1372552 722127 324651 1106821 1268462 1390552 290060 634303 776949 359716 1350702 507230 685054 1383549 434177 330804 774733 373694 361284 384984 1244286 404417 758004 493847 497737 1296603 657922 363106 709859 490041 751230 369498 444112 741591 1014047 673311 2477188 495371 429981 458092 443500 447434 473648 686332 5733658 408549 1113097 1133565 556029 829349 858192 825624 792971 413396 732814 356900 1589188 933075 1401856 672780 366822 953497 2583366 1279894 559433 644730 1512417 2001839
"5,6-dihydrouridine" 372905 398993 277387 516129 276305 412470 510286 365811 351142 314703 500115 383153 261180 422899 255989 315370 297400 278925 313854 351623 362509 669529 433536 481381 437635 509317 213479 456139 728870 695447 710873 299939 400059 526765 463588 480062 299556 307727 211510 512783 386738 166982 328501 281610 315153 682222 341907 364989 560708 626824 425978 626673 335426 212150 418829 265771 454896 381426 273282 619823 466009 497957 459577 904477 402918 365565 401727 332734 534970 412575 289534 407102 472005 612765 550958 358805 577276 502431 549054 426765 457547 375548 265189 569724 335452 401210 497990 330171 381137 326943 237042 555013 443284 454011 434895 419802 410796 455064 330437 303139 391050 253813 505631 408066 338335 551315 392384 528908 295262 415706 507085 294628 281524 538304 658788 348824 452316 512374 268396 219017 4524132 2328292 3529657 3224016 2605021 2224028 3449983 768952 5475206 2908724 4345237 2123544 2476866 3568373 3014082 3762229 3884437 2959738 2500998 3161415 5063584 3706935 3431524 2980912 2777746 3435336 2716962 4776765 2711624 2398152 2608925 2710783 3048549 2404718 4114893 2499529 3703530 3593392 1828442 3415827 2476844 2917407 3331688 2790515 3390766 2536551 2276284 2546705 2443301 2225284 5059540 1765951 3465017 2594581 2856528 2970369 773297 2742905 2370804 2079941 3000841 3139689 1565657 2583337 2489056 3483066 2704249 2522441 2725261 2709536 2663254 5403332 2559002 2585885 2462145 2760632 3002158 3170756 2442323 3105238 2893011 2492235 2727964 2872183 2585946 3398026 1541698 2443286 3393852 2395274
1-arachidonylglycerol (20:4) 82454 30624 183997 89948 30820 21635 43574 75418 41415 88931 34471 27898 127028 29201 42213 154325 43162 176146 47895 27201 21911 94943 90177 81561 247486 132590 42661 29987 45791 50035 50674 31322 65554 67921 84338 97874 82364 68000 67347 107758 47498 105047 144965 49781 61078 103639 65952 47866 55017 50070 33201 102949 41997 296799 45403 36599 170749 84542 154742 118182 22688 76647 28957 65802 59471 30017 45049 62871 84809 81793 268159 90875 23663 93398 95019 75479 51120 51942 90637 89169 209652 31547 107367 158240 300496 75734 46797 555677 59359 64617 140672 168732 228309 282903 237062 167095 235580 180242 334499 157095 150884 227217 81098 89145 404617 293531 478526 703699 128602 299736 611902 671244 264815 189600 269027 175015 278967 157371 413774 256001 101957 183108 204205 239695 201160 251813 163119 614401 123017 270301 239618 161139 442387 609384 391805 247675 146976 166948 173255 139010 219322 93590 206932
1-linolenoylglycerol (18:3) 76309 50503 59313 36474 47487 26646 83898 57805 100940 139197 947466 78917 530794 126582 63171 57486 125807 12302 230027 131641 117549 115157 59733 54332 96402 669869 104438 48050 58219 135035 105066 209797 125310 99235 88454 63263 136942 188338 182083 197184 147504 98245 25794 44762 22018 246760 98787 216958 26226 134885 60109 139892 59624 144049 103002 144340 63689 195284 293710 30064 136104 169226 348353 504720 319491 222796 394569 486495 641779 130754 295583 234421 247978 237798 274733 116508 160368 167642 290653 113857 114284 510283 643372 2141767 700379 1516078 209735 467500 244478 230412 548733 250862 330828 538750 158386 271920 434953 237141 209964 178032 189397 356814 258857 1242333 245092 815775 234374 232105 450714 488358 236985 506436 662738 278715 174178 313715 308401 193826 263586 276931 454160 360625 310093 117530 255694
5-methyluridine (ribothymidine) 93526 91852 124273 141062 121593 110310 122802 141865 96685 117851 116624 130860 159776 162435 180462 111989 80231 111397 77880 112826 219908 215932 181992 218048 151006 106392 110174 136156 127893 200689 159953 151557 156065 129064 164669 129104 119401 102953 117979 146133 138179 74418 131042 146430 177984 111179 120223 143785 181543 102231 84621 139886 145904 135023 139609 164899 141355 109271 134698 74672 150490 196428 204981 163004 114186 148459 137478 138342 179329 185764 130396 130821 164424 123625 189711 145799 165649 127655 152337 110380 163557 153798 118996 146269 91103 130637 106050 111780 97816 181739 122391 76007 102152 131752 84117 171283 121500 93816 161474 123673 109447 138121 176299 179440 143216 158519 230622 123952 88662 129591 144207 173696 125372 119734 201061 150819 128964 199216 163604 141948 1201440 1424234 1347642 965940 1040141 1255324 1237736 196282 986333 818372 852997 960048 1647514 890878 1177924 985070 1229548 867793 1120566 949451 1410596 1386008 1268169 1041106 1305320 1045650 1744693 1168655 1259925 1640079 1437273 1387252 1211496 1008153 1545039 1499601 771819 1148988 1134783 1306339 1133607 908969 1656887 1291186 1683327 1333170 1032948 1320455 1467457 1154949 1113662 1768016 1484705 1255858 1280281 620857 1471867 1419204 1215244 1014707 1455213 1147250 1071932 1019136 1664727 1568159 1290316 1216705 1473550 888766 1736262 1127572 1095873 1125863 1442909 1326510 1211467 1473378 1341960 1829401 1586514 1465898 1227901 1909929 1105358 793646 1080919 1496430 1409782
3-hydroxydodecanedioate* 248722 43061 1014382 134280 138787 21365 51136 266829 35359 335681 73826 28818 45369 305508 22581 27133 70704 64774 47832 28889 24962 28479 65373 67215 30245 85752 360755 47423 41146 55541 18485 42610 36724 2652971 146437 42351 36451 52423 60189 297690 35977 222231 125276 31501 48517 48524 29756 31598 66739 45569 66331 34927 23780 49827 143560 63086 52933 84325 46168 91885 34716 37709 71603 94038 268717 98263 258861 57852 41661 58850 43530 98797 50747 102299 45119 29370 60836 37346 40904 67886 68725 81598 62075 127476 101662 23120 74359 28675 306245 37711 42477 430178 210743 314386 57988 64502 199426 58984 41165 76870 62123 56070 26881 73206 97068 41705 94769 19265 63298
N1-methyl-2-pyridone-5-carboxamide 3130403 2036534 1882812 1030563 812109 1836917 2312382 1074753 1115854 983252 2772382 1341991 1079345 1924109 997668 987969 786555 1197376 835581 1005584 911020 1402929 640839 2677073 283468 2000365 284081 689707 2604824 2034490 1225243 553749 1004544 698043 958321 1211438 608992 693111 1074240 738633 1258962 840433 1364068 873808 679661 3600987 4356543 803769 1468445 2520589 1423425 2845352 1015807 1836523 904157 1161687 2004641 1174662 285713 1458681 2598411 1506283 1481996 1704726 901483 671870 1287300 539915 991142 1865616 718387 1572831 646650 1596698 1185365 413963 779643 1450353 687216 870309 2303261 1725168 392701 2082943 853173 1483528 1296800 1681398 905075 2015116 667198 1708506 2634614 1739298 2499287 2039532 1593773 1782035 1160493 1010921 1174750 763686 727175 1275687 871983 1829278 966617 718445 1146811 989398 838080 1237201 2059623 794719 1040771 740490 2459762 1925871 532767 1117866 10373783 6116490 7881338 19882256 8472364 10353580 6872055 13088690 10274567 16864180 8047891 5482083 5750133 15021812 3321238 10233605 9900157 15068814 11601266 6132080 10104529 14277325 16238020 10981622 13188506 9371404 21901511 12062399 11198336 10366705 6461093 5302264 7044489 3062952 6820332 8912888 10943795 4555912 9484439 5477593 4575083 9203106 4911420 7375197 7883028 8048777 8101925 9995190 2324939 6792315 14834910 21648184 7643754 7252784 15281049 2995312 8583087 6802981 3080043 14772707 8148454 5622762 6551439 5533780 5652424 11248355 11319245 9051702 8942464 6871895 27634017 8440745 16438717 7919475 17882488 14359120 9383690 6770691 10595788 9355611 2312136 15103961 13287618 12410755 15609698 5179296 3876605 13838772 25024200
phenol sulfate 7073464 13559744 16100533 18435829 6240925 20947016 19635789 15492215 5301391 11449831 8002790 10213512 3379689 9460728 8466474 6269906 2362658 7546959 6872434 28887922 2686082 6239565 14486920 5409771 9052317 3206785 10177068 4715169 9287002 10332901 23592598 16921228 3658743 4482224 15502529 7488948 7536910 7819547 7297520 8362986 1903197 3347150 8885662 14065876 4887890 9066595 1809491 3928391 12918949 18241700 5746747 8286170 12547955 16057925 7129206 3439902 14204393 4894565 15541977 6799186 7433493 7930137 8799115 4811264 17876430 3915823 7868494 13311225 6384893 4268938 1887557 7763837 2281072 27872953 3618791 5328814 90983911 3593041 4925368 82618987 4824300 2255908 10437903 15736870 7421785 9972090 8296881 12728095 7873220 9827856 1840317 6135036 19616257 9142570 6395363 6164079 6701623 19616016 7559128 5100834 19190336 4447439 4489531 6283242 8008392 6543072 20520318 4798643 1197777 36353318 3519322 18974546 42859770 4783524 23006930 5366933 64693213 1925992 9292623 2854507 27817435 50665873 45871700 55953410 95791184 47392015 77876924 8370854 69440174 23573474 81881037 21677153 26307976 40810147 51378536 92402508 92272582 88159217 19725362 78756994 64168694 83797398 94698373 87345896 18869144 64515172 16611424 83736541 164603192 26501872 34663533 81541071 34851362 27499284 25746529 23691026 175811796 32607660 31254870 100169969 33683832 35416419 34458609 47921522 50945181 48524874 20344843 58868646 62960746 40368440 69654277 41669395 50331390 196892905 29362339 137885531 18353273 25378352 96290696 59707100 34381033 57283603 66607769 66815939 32234072 55497119 46262446 48160426 30457366 138190151 20387119 60675458 54776132 73821344 38271230 61593079 37175920 41386874 30019861 23479669 57675732 37817361 55701489 99127726 43266521 38637928 12024964 79106165 81775637 23008808
2-hydroxy-3-methylvalerate 140843 75246 95903 87328 100520 45604 118069 139312 95889 53527 144573 154368 50548 77910 90107 102985 67114 69091 67625 87370 87693 51218 88785 97980 122982 44886 60603 125900 73738 157174 72293 59853 64310 55212 51906 83287 125970 52806 91233 50511 87974 12916 144907 79953 112285 66935 63143 80342 78734 70553 65567 111319 63557 114919 97906 59662 58139 50605 110429 154603 32917 52693 73342 100955 57055 116785 57633 72316 43064 77143 79423 89942 75735 180380 56134 73056 85499 78817 45430 57620 87722 107888 74631 53305 47981 57428 48860 59470 77230 91973 69170 58137 80773 54698 73318 47087 123664 46683 76795 86561 79134 49155 62625 209690 91043 83484 302183 100746 69213 57327 65883 139554 63068 79307 134961 47225 104719 88031 37079 61949 801715 348980 532319 607968 910561 619076 668197 761557 473843 911438 581894 757204 526560 813047 639796 696574 794718 790435 910387 779751 2061439 439795 1408229 1135460 1891964 635419 1212560 550445 531091 379332 790282 835188 568139 852270 757811 776035 581101 859786 851725 464216 687018 298596 976065 913594 518556 1215836 792307 647394 463523 629995 1056713 871926 1211936 1946090 1763602 267862 363820 236230 901893 570900 356459 506626 302990 1318583 552397 232182 660853 604130 969894 301313 711254 361512 810866 428673 460752 737963 739632 672411 1016250 1099642 282792 1199936 821963 413000 438693 409016 478372 1099423 1479326
2-palmitoyl-GPC (16:0)* 2017435 1364723 1673564 935919 1252023 1660355 899656 1478671 1118722 1731582 1967121 1159273 957877 2107785 1538618 1605167 1603181 1713683 1214747 2261266 2630298 1270557 1160385 1302176 1159404 1273422 1620579 1831652 1087924 1800978 901298 2061899 1342585 2525850 1984645 1410470 1243840 1043442 1384219 1695853 1629311 599353 1198003 1166283 1329600 2010476 2044077 1371861 4811631 1770088 1897746 1749460 1911304 2129478 1478313 1251026 1313018 1630773 1366075 1129640 1176679 1481414 1269441 2676732 2056934 1764742 1536242 1684992 2107829 1906255 1677734 2604418 1898926 2011033 1866867 2457858 1645437 761792 2234537 1176021 1554200 1488899 2153211 1418039 1311644 1969820 1168307 1831591 1247454 2464112 644386 1748188 1303281 1735270 1064214 1187082 725316 763812 1763379 1473450 1231236 1497860 1809174 1505936 2893093 2004954 1216934 1119623 2106048 862659 2263684 2461745 1447275 1881778 1942932 1751203 6488439 813628 1015073 2558122 13455854 18820282 19568145 22604959 14713573 27592284 27829921 2437507 17592923 25114877 8910249 23769814 19471815 23063800 15166995 25878606 15135877 13652241 8555712 13752899 20655795 22395346 19921246 33041112 10813933 11043818 14630045 12824644 13736798 16007946 40594673 27431271 44672950 45042958 19790567 42660048 31051574 32623458 33573001 31507197 31677821 61326021 14956552 43452791 31703777 22337350 31448552 14511677 47332513 26325733 24340433 20578168 30149657 26643773 17570836 21155853 8813154 14749883 14700298 22259455 29667613 26991247 25487793 29635153 46885974 27447461 34913363 23949675 31974352 37439234 27139701 42238395 47504686 43572497 31143257 34331064 28091888 26864945 38900256 24218922 25658594 28275618 29172647 32568770 26415237 17842741 17331834 18872421 22120024 28203759
2-hydroxypalmitate 3279063 2389545 2449420 1778758 1964451 1624109 1460782 2178761 1599073 3132124 2900625 2632210 2531369 1960327 1895114 2229937 1928827 1860167 6015690 3001982 5272550 2689010 4214673 2764126 3221904 2473794 2437446 2277894 2151029 2473567 1632935 3907583 2955120 3075758 2797970 2908660 3447328 1927102 2926152 2983359 1982121 690611 2074973 2421593 2293573 3173724 3058838 2081227 4922038 3164480 2641915 3203413 2993808 2964051 2476903 3457516 1815603 1495121 2013197 2956582 1949585 1946412 3997859 3277080 3209275 1849067 2473753 2494540 2874108 2787710 2321279 2737046 2537665 4392641 3194880 3235851 4398488 1413346 2251364 2587325 2791079 2131668 2218303 1987095 1635501 2686304 1691488 2791893 1997380 2311567 726136 2239822 2374426 4122322 1764747 2545743 2167976 1329196 3260193 2909482 2739439 2426568 2878401 2458109 4427852 5015189 2799620 2764088 2760497 2266226 2506885 3757173 2400046 2152694 3388945 1588480 8609785 3291084 596956 3895632 34018418 27237258 26786548 35138101 28659755 43869678 17441185 5108635 24586822 18750153 26296295 27031812 26214013 28754463 19973700 23765095 17540050 20057339 16071137 32739024 17553718 23463435 16544841 37910736 29104852 23420553 16332901 22241340 19417544 34337881 29995595 30128475 40466208 36965033 16859236 27194986 32172854 26288638 29497056 26271487 33190683 30047757 32420937 40232720 18108571 27045885 29113060 20524141 29354169 20822148 16149692 21347094 33021467 19304540 27676091 16006931 4694327 21808021 23627571 15990234 33424769 31710183 37355657 30706895 30698997 28392718 30421929 22916111 34652639 47061881 33906318 58057362 38017472 41135032 30223516 41136811 30954651 28227249 29299951 23241015 28860555 16485232 31744311 43839570 21054120 22878213 13863587 12981051 27302897 17143565
docosapentaenoate (n6 DPA; 22:5n6) 574054 318555 550581 253733 322550 427952 347009 324933 369863 997267 936993 555105 445810 744369 353423 795708 252251 434972 745882 948320 5059489 1174706 2854084 1065161 710562 1820582 1793139 1011552 414799 665216 669385 1298860 908683 1997959 1084560 790465 790629 587742 755910 1873456 309992 154198 536803 787423 482005 1671415 327064 342137 1427245 901193 991799 1252970 909124 693729 703745 613111 349158 251712 483582 315856 484017 2003386 2886992 831927 1269758 739624 838583 638339 1024780 2333498 902258 1609520 1464697 4092664 1223089 771620 1932552 498697 1149738 983496 964654 376164 635078 372302 528033 793200 392895 1066750 401485 814001 65332 468803 612803 1384462 351745 726693 437991 466513 2271589 760541 1920757 1468261 2619425 2575354 1941528 3306990 1144363 936699 953844 713549 2384305 1497737 1450809 801574 946769 513460 5263832 3041086 529494 2449596 11318935 6075804 7086371 8844969 20002755 15557461 5228300 1215751 10857710 7570750 17338962 13613614 6196305 4598706 5033594 4932619 9466227 8460590 2570924 9592674 3913223 4817218 3393097 9643799 6006010 4889883 3903678 5839144 7137627 8801890 20425153 20943371 13076821 26965273 5095223 11526508 16876463 13220974 14429843 27751800 21102375 10899406 9338424 9798132 4361905 19397888 15173913 12843645 10908190 8036806 5058959 7111487 8998323 5502149 8781489 4189602 920586 7152994 8174456 2290547 8835924 12372463 13131057 9436166 7216571 25205404 7721550 9330385 9315461 22332676 16672646 27274498 15211198 18873463 12512155 8990311 7614444 12361242 8002814 8240686 4275865 8409785 8574587 7643209 7532601 2875253 2946248 14005743 3403008
isobutyrylglycine 51821 63200 40246 23015 67090 74839 62027 68698 20313 64471 33595 40400 20999 117981 36224 49475 50958 22560 51454 23578 91871 44876 33053 25716 44867 67765 58847 38035 48532 56919 100231 54695 76700 29007 49501 27063 32255 60570 40323 61033 55114 54873 74041 156957 64644 51415 53068 36724 43025 32743 68166 48612 109656 46507 36640 32885 37850 59552 42015 23230 52962 38263 63177 39712 66229 46754 31932 31821 25331 54481 80130 58628 31598 24399 23200 23175 46691 83117 143443 140041 51617 17450 20554 56323 112103 55459 70981 37977 30766 31652 41582 48086 53218 21037 69485 43615 37054 37423 13903 75421 169299 76970 246441 122836 82307 389597 363663 62904 192672 105264 209664 220357 87954 123901 204595 258464 132000 131300 491920 59377 301376 192311 129322 77173 77964 110582 113442 111885 244863 74669 105243 76678 70893 143843 189474 424161 121660 261207 99154 67352 85038 96897 205779 125581 89433 65311 82212 316140 62055 114029 151721 239431 99611 62094 125166 146033 144988 265170 97843 157932 119563 63334 166927 78146 224291 102022
catechol sulfate 885244 2052941 868356 1895641 1872466 1124386 991815 3165143 2789618 1174383 1158675 1808301 1271586 972766 4018115 2133359 444538 1246978 4583347 730640 60686 80680 797326 172707 34892 253235 140471 21453 940810 276305 47925 219762 217953 72033 146937 808988 1752071 1188122 1780221 1610626 990635 1243760 3590390 1904673 1069305 556698 1328105 668045 529839 1339720 1052462 1764505 408447 959174 675144 27035 62948 45001 629469 174157 277664 91191 391733 1745814 929586 638083 515084 3532780 4804858 1362914 3124081 1399657 3160193 4101460 933693 1001254 722628 2209871 1799772 617869 1129088 627639 685364 900123 1074863 731793 29208 177256 29585 24905 239559 312361 152444 106397 109453 346097 601292 214217 393122 6158887 11580507 13471962 7610660 4670109 5485979 6597679 206607 9379170 17316364 9061675 4844373 6459522 52704854 11971849 17325898 6233253 6136933 6309707 2607798 8905289 10112054 5946572 12903443 7331351 13102931 4308172 12914059 6193902 6732870 18352941 2859987 27252996 4041138 6906900 9954620 2770316 7667903 16917514 7218139 8128176 10383122 13988205 15081778 9566327 6660407 13086996 11828014 5040699 17537422 14173503 4493214 43258107 10931520 5340129 6864677 2693969 12629312 12879141 2713980 8785951 28007005 6707314 17793842 2552986 8088508 17435699 6363766 16404101 10221735 4541903 4394746 26876355 33682326 16610532 20523128 7800882 9407307 17498422 10833062 19399638 8094215 10063184 31687941 13980436 13170691 5296576 20742675 8264435 9987682
7alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 618583 281545 352565 315972 212114 279347 195472 277585 219717 316909 342823 207517 205081 183181 419758 314690 566816 247275 2023430 480905 427814 322806 362487 208608 416953 299505 263376 391103 194646 1129341 328071 362023 287127 272665 333966 294559 262401 215993 184354 337766 331502 99186 247386 201907 219310 357452 200698 327642 510014 207350 298603 290560 331970 395249 316515 199221 302046 162298 249622 295489 210549 443073 322460 541879 379253 424083 355928 293886 288019 471134 245885 424500 396742 415225 395063 621965 375180 90073 283027 201552 317854 200549 184452 275925 257760 389041 246569 491407 179975 231151 146323 341921 198748 453787 336050 247556 193007 266583 275813 243891 412337 378518 351764 238259 433688 221334 290499 281367 300968 395181 246629 550097 291183 328355 312919 211964 135341 315620 130021 311786 2949205 2792437 1755785 3532891 4146206 5089059 2160083 375096 5617560 3070029 3589043 2244988 2035434 2987499 2313659 3228436 2249518 2790803 2110373 4329648 2717199 4362660 3946293 3806754 3186489 3148290 2636113 3230478 4227522 2741001 3137969 3062263 4185914 1833839 2116499 2970922 3956694 2442704 3602371 3873996 2975898 2061414 2374079 3863915 2282114 2334192 4855194 2224778 6073589 2747469 2952875 1741435 4297235 3535157 2938268 4187484 1002097 2160546 3132734 1894286 1900827 3533502 1488620 2596138 4393501 2952464 3805980 2740993 2497468 3473820 1725447 3633347 3296288 2954625 3819714 2255669 3861829 2646456 2186173 5081854 1883747 2298783 2521803 2089554 4233709 2419911 1082866 1870557 3531228 2755036
"3beta,7alpha-dihydroxy-5-cholestenoate" 140245 127081 94278 244255 596467 84188 129168 109535 119357 218967 237223 167378 120984 330631 159054 123936 220350 192405 181311 758287 107247 239704 279380 114966 486770 150452 339360 252389 399333 252210 154397 125786 147488 412474 504044 269827 126678 170474 324201 223983 602401 394942 320245 346011 138721 173170 245879 149119 166933 285466 276602 302845 224557 302501 393982 289810 126751 137217 366390 492457 277330 712734 246023 333508 334337 207935 454321 406850 431898 370977 160352 269703 116210 99077 418097 410646 156598 439593 73704 168357 391777 108668 414328 450964 160475 219184 67756 201461 230036 323073 457247 461563 477858 199844 286270 257418 125156 412958 482553 503306 375993 309726 88326 92598 339117 3236693 2945993 1945990 4649341 2890531 2853635 3274191 240022 4622579 4455131 4385363 5270252 1286677 4923978 2386529 2172249 2124692 2702146 1680555 3034774 2823561 2837439 3368006 4250259 5037118 4927619 4960035 4377503 3918154 3056709 1834384 2705617 3571146 2112740 2820999 3048675 4481121 2566703 3805660 4340253 4792485 5655803 3980359 3091123 3199668 3101159 6950200 3403257 4146331 4338361 2502876 4624699 3414857 3140195 8024273 5358657 1281870 3000648 5787651 4608248 3719248 3959144 3401926 3105627 4362058 2204302 2473192 3486792 4747594 4892073 2834474 3286688 3254977 2027581 3223242 3997506 4269417 3785082 4056071 2922492 2955832 2600228 5584228 2662734 4614372 2626930 1969005 2058464 5805602 3938745
tetradecanedioate (C14-DC) 32195 28822 20918 25062 91456 56651 13181 33381 60907 187463 25022 32670 108298 404899 252202 4019919 224077 106577 538283 92738 37716 81718 74204 124702 103470 932793 80855 161189 509544 137106 72156 34878 1261165 22582 21400 18399 424832 28731 89219 26190 125084 47552 31265 183944 35898 48403 53750 98841 155625 706756 126760 66885 210704 46842 100123 114452 88368 58519 114582 49122 281648 273043 60835 189273 116467 142750 93634 62364 45301 61811 59763 21036 61251 45468 132177 19537 179910 43486 187884 176351 411810 563369 162779 198868 59924 119968 39641 60141 117538 56551 211917 97618 123867 38441 24056 10319717 27689 101430 573940 711110 391539 486790 714904 1407452 258586 285187 1487905 400938 215485 799691 222859 391351 699019 400093 225028 520304 721141 271901 669603 518371 253471 427060 1198642 878496 334835 1187608 807104 715526 402105 1163875 403399 500573 833922 1663863 313958 1380557 1267785 454883 744705 528649 644734 227369 536375 539908 467639 471677 651281 566111 910526 306963 521541 1149402 582642 152893 458424 315975 268972 524448 917214 183988 623595 653781 889592 592865 259460 757452 1405564 1489357 1515798 533955 579261 1181504 371126 641458 340449 626554 469960 463260 284691 426149 1181906 313649 331224 270021 531409
hexadecanedioate (C16-DC) 45115 24295 47939 62810 39438 136811 83617 55231 100680 66163 45237 192761 51756 27806 56171 68116 87419 475527 253747 3722922 287911 115957 520573 72538 65299 104821 119203 129642 62455 805597 91786 136417 418986 224433 97006 98200 1466226 57053 32446 34836 307065 26265 30680 68530 47015 126725 98041 35126 222988 60446 75274 101660 66482 74983 154568 660272 156534 54315 264009 60520 126890 110311 72861 112317 139422 33605 252158 282923 15142 196347 183235 165842 95559 78625 64079 32417 49899 59160 29905 65564 53121 35192 63457 118587 62317 52273 148176 85119 223645 188142 314706 646804 184501 142246 123889 158827 85607 103743 117945 75177 195116 75551 166681 27132 69767 10675878 178898 637958 1152579 387183 641618 860716 2163367 317330 253100 1383227 360348 562945 855180 367358 433704 556862 594146 571002 586546 787173 458856 617198 591434 373590 483042 1483192 982381 376022 1572711 611523 959615 423062 1376491 555834 832203 773388 793256 1922528 250474 1055641 1043428 621626 724506 1139304 1237027 349134 416862 564998 507134 375489 460045 477491 710568 444899 418676 1484959 610427 138918 755170 365037 340099 516680 644849 289946 839690 802555 767179 490202 484697 858151 996214 1222858 1812704 434570 765113 998457 346450 526128 320719 698253 510403 528042 428723 488197 1471944 467136 805155 312810 365362 349506 431180
octadecanedioate (C18-DC) 58064 55033 80271 112648 116547 139395 82683 372225 107185 124962 33619 139011 27997 108083 26486 140911 60563 154643 432924 251292 1674244 313706 71726 274848 85552 92222 107013 201122 192206 59840 558434 106624 192476 450258 322832 51435 281445 874461 22852 12315 44979 96924 298025 94917 202540 54515 221843 166117 27294 143452 95273 53150 195664 55919 38672 203425 465296 195415 80260 267574 148685 106104 112387 58567 139349 194212 19786 450478 154878 280223 475040 134207 189989 24626 103514 90051 96033 74068 46535 23515 31695 80184 65302 30355 57993 228008 69484 49057 230648 48393 212981 150350 196644 579505 226757 351214 192850 138605 248457 218267 71219 95865 166333 124868 417013 33446 189434 4346799 31975 229821 1022480 1882792 823030 846119 3439512 674481 364635 1747440 611282 575784 1628928 429066 643332 474300 1272691 882913 1170810 885076 447587 616792 244294 682574 1697711 1097039 919939 1109176 463541 281581 356275 2459510 953769 913912 567226 1466367 2063801 545225 939313 1455910 1043953 925299 1293692 1176779 500945 647743 1124841 799944 901529 606722 621935 864203 962838 1031528 1255343 757144 1261849 657708 927571 800220 720738 926550 826592 795048 827531 1076939 545986 1126911 1040797 913051 3154130 934772 646395 1074574 719192 853517 819731 1166369 563159 999307 763097 827050 1440266 913495 1459442 390765 531206 772136 582657
1-arachidonoyl-GPI (20:4)* 739926 610658 839900 535722 477604 671502 361007 555994 326771 1001397 620898 866715 699358 801977 662712 719683 477943 468063 1133249 763510 1493086 908576 949447 409812 867317 692068 415576 762886 831733 568418 206634 506473 685073 1385486 999396 879403 1166072 240337 935811 792434 712454 169822 641161 522832 771946 779844 754524 565969 1068995 1248996 1170966 1180912 1043529 1032580 612681 649401 442610 212079 1013238 690894 260012 785585 743015 997985 891211 387798 898640 779362 770049 742659 921057 901466 639833 1322790 905409 925398 904782 800573 781113 903604 884076 826107 993192 495697 619242 878740 521396 509527 705332 916155 87135 677797 1087929 1258823 677392 876627 765449 198048 839063 855919 890070 611008 929574 596251 949575 1056336 729652 909670 1075051 371723 1147325 1418989 642815 413086 433048 492543 3219864 924511 160509 1271663 3282890 3915997 2616593 4083866 4088047 4595497 5480734 382104 6916306 2291108 2409418 4132481 7712860 3234168 3444232 3742069 2690060 3944466 3742610 3396733 5177447 4880014 3224268 5470447 2827175 2902714 5397836 4232355 3844540 4000326 6908686 5575110 5717112 11367864 3732820 6238423 5424591 4846758 4098235 7492255 5196287 5279184 4523277 6216532 2756262 2800219 4783299 3715634 12580519 3118818 3975141 4453077 4063972 5769917 4294165 4957737 1683345 5576244 3725040 7976615 3385851 4926517 4215497 4875771 16028743 3889931 3457457 4161550 4562134 4579796 4264456 12746910 6558718 6632131 4421924 3583438 3660317 4888883 5536279 6019865 4224330 4395643 4574229 3662559 7525567 6643762 4701516 2713904 5584362 3410156
1-palmitoyl-GPI (16:0) 758708 196769 166949 199208 152801 178062 87291 60640 120986 331367 275337 498728 174766 269021 157483 482170 187898 268390 352374 145112 210086 334227 94281 214357 88156 106293 145146 25351 140611 109948 259625 346853 205437 313791 74149 278290 109523 211898 70174 293315 105483 372005 341859 318640 170507 247320 834070 792409 232255 300618 247684 299780 214945 160516 24585 423727 253679 50449 122257 106159 258017 307990 49592 288743 172187 114456 167687 96907 229266 332327 450918 79610 302134 144647 194075 241212 308333 265055 304618 521801 220893 286397 401932 163565 143423 267236 317858 306736 807356 372997 223901 343635 276391 342812 550618 147801 146646 238945 226899 271704 100492 527256 492598 320130 253665 91043 91248 23763 72511 2110850 120406 219878 220975 431329 237269 418843 521270 233442 851538 442603 591211 254287 617044 803544 390678 365063 341043 461686 295205 355521 147159 529747 970091 731851 1194199 100337 303620 482246 386301 389651 852885 1445158 742419 271263 1649139 597018 1104170 680489 916636 178894 388154 647098 785649 331068 424312 619754 787377 435520 315465 1283764 260093 573579 679282 296720 672192 252965 618358 195044 374457 250247 481609 408627 246929 315834 409777 798831 424146 362342 563235 729613 321102 466660 1123510 1306218 1054924 805688 270055 430691 363726 285428 963678 343343 573335 416570 375371 811697 993263 367451 345174 519118 689750
glycolithocholate sulfate* 425647 272903 116200 260358 711186 56695 21391 323591 481790 488951 33509 323810 64992 685797 290187 112429 1843391 889840 1029418 349083 705029 210052 35159 112782 42384 361801 96380 55853 565509 505467 550727 3126539 555268 1412458 353591 97481 24465 741396 224984 344671 192948 330439 688438 370352 367169 937267 1663202 36177 355857 201429 766536 32267 48699 356520 337263 93795 74944 106566 141557 244765 955215 175579 169860 1831556 242654 305910 139436 185221 204262 40724 98071 595146 137417 29443 296859 435086 23848 234146 93303 355620 35628 779190 1924432 599219 84928 137025 948842 63728 279667 325968 288157 464778 153773 243996 508482 39975 917119 343726 145494 162722 119898 279409 126572 29859 826091 92451 301297 290270 59391 268839 174941 674686 134069 338690 777094 6331702 1120908 634070 4449667 298855 2321178 157684 3599600 540804 6137175 751863 424992 666680 2773443 1536798 2854320 14653485 4299397 532773 2539207 440792 1667870 2449891 2284498 6716911 5298413 18871044 3947791 4542935 1313660 6462619 5104015 3375603 3588922 847456 7667663 2703562 355954 5399921 1922380 420316 2530929 3714392 3542247 2246527 4158707 1041692 6336472 1523227 3036744 948498 706448 1242155 5564894 7608640 332850 7300390 2974508 807041 4764059 1645111 2553009 6051612 767835 3723370 2121128 6314031 2803543 3111306 135629 1872089 453627 3478879 994003 1504531 894807 4608436 3389425 562291 3418845 2293499 4042195 3402171 8121518 2012553 1029040 2191150 3272324 4250729
taurolithocholate 3-sulfate 74208 110327 32953 36984 84827 57761 59438 151405 184188 152966 120751 125190 47561 274941 111114 25724 500609 293218 229953 75296 294292 96691 16764 33641 74579 203135 139027 1315859 87677 405270 103289 50896 88471 43322 21494 43288 128520 197710 118695 143083 166892 216594 49453 260092 66696 210384 143131 151158 43556 43123 41909 36265 42424 151436 24922 309889 50644 67660 37138 149714 50784 123410 134669 38382 135855 309128 466731 110024 22709 66511 168356 46486 85859 51100 39287 118764 62664 183574 73554 124982 44820 121009 574189 35925 82643 48014 36580 127188 34231 95880 283388 3161329 238212 421337 2228731 97478 378717 353453 81035 1800810 737221 307214 125009 610381 261473 670577 2269480 720703 68710 523048 66990 422749 596125 892333 1189330 1552003 5394789 1787739 2145192 413430 2505008 651151 1383515 750212 83117 1282563 1803056 50228 2017954 397127 263751 350372 1336861 1214287 277593 655618 863560 767323 492240 445168 320648 251988 395798 962796 1509660 139321 1990948 698312 672966 701623 559420 984693 1836354 62538 1032389 564456 2133063 1081180 1615662 237617 642770 223222 1010005 168900 598060 318980 513369 1523432 43200 1327151 845188 3602149 781915 2665762 860215 472142 887767 1251381 558044
dihomo-linolenate (20:3n3 or n6) 3987180 2230824 2930000 1301767 1267842 1726159 1511823 1236414 1170143 3046559 5340605 2400118 2082202 2531769 1248815 2435141 1566442 1874463 2574778 3845817 10668791 5644881 11403805 4517134 3046856 4743155 4742303 5322187 2110844 3511059 3708689 4697922 3985499 5761447 4211707 3690169 2975089 2632165 2505025 5686873 2072425 554705 2949596 3046017 2408638 7478026 1352838 1741786 4605085 5671327 5680616 4217547 2759020 3396879 2651969 2509555 1537787 706772 2064980 1516773 2241947 5256035 9714005 3584421 4658345 2710153 3688705 3230566 3361378 6365391 3283233 5560937 5017547 11931868 3812874 3852693 7611767 1820430 4757674 5325684 5078955 2464557 3493187 1664390 2325932 2795370 1432673 3517952 2142800 2739651 436008 2306271 3673343 6221856 1522485 3471935 1635211 1500384 8515634 3748029 6973906 3596615 6890184 7348186 6667828 10974900 4434031 3792351 4484846 2848633 6036473 6482858 5986815 3270003 4119038 2631562 18849712 10062407 966890 7284820 27985805 18455486 27557390 29093520 57111852 50194328 16134420 3969245 33235428 22713746 22450202 38796869 17181880 13495139 16280289 13696739 18222279 17976946 7647739 29044250 14767701 16040833 15272678 32481607 23407868 17477967 11731528 16898386 24659773 22304569 47587363 58505039 25382035 62247699 15337361 24724268 46309081 47773593 52001753 61025298 52015675 35295746 21213017 28442378 12290930 59626746 33071093 27137858 43900287 18670953 18824791 23573668 17984415 14346706 24755728 12522990 2312098 18135273 20216497 7117816 30404087 57148230 43712358 21869877 42473459 57947043 29058312 20686682 40281338 60543966 48509641 74005955 50575983 42304051 58879342 45012795 28801558 24809746 38178837 27386531 22419600 11046857 32171803 28257771 21586952 23591527 9827750 8299144 24944318 12163409
4-vinylphenol sulfate 202250 1103152 1234306 1577064 56531 1396564 846247 365886 318244 2113151 817228 567313 1604611 214389 562664 80400 473690 61733 995069 51656 62786 83429 154892 123151 928154 164393 523837 85963 967510 262215 37432 31851 446991 417771 438778 779819 393529 997030 490628 124447 3010124 1080327 83630 2019304 59564 342999 282194 2336547 1280272 77399 1620420 1178400 1505217 102194 598532 233754 121607 62219 75751 42302 429074 228313 156151 315111 286524 1041827 70652 47944 50544 1271309 117813 54299 51842 95275 612142 228656 1243688 533901 364955 641216 2858899 1144591 230773 123624 962185 71260 1038564 262286 73637 36248 268670 53163 126614 1214616 80402 701051 173421 158217 23738 314468 23274 244902 31092 199697 162614 143236 65722 42969 64496 21046 244928 323730 15253801 703597 1578245 215049 48278036 4861202 250205 8104060 1145662 435293 510281 12373807 22432389 14638822 71137129 978863 2264314 1470563 12640187 5084523 2241825 1646153 3106989 10295860 924038 3665588 5474727 1034256 4480369 1554061 554478 5659415 944530 3405318 7744040 734286 2708893 7473845 3084526 3672944 3071588 14984712 389419 1014899 326734 1286171 7366179 804248 6436305 4451569 5305650 24687327 7190901 581510 2994620 1658669 1937272 3955597 537442 1785181 1163906 3439158 8998125 3576210 641640 33001863 24336206 1044479 9233156 6737046 3320208 5764803 13579071 2122663 3111821 535785 4313529 5376765 7503891 3221274 9759947 1710009 10481924 5933631 5010246 4439741 5072839 1814230 2625425
4-ethylphenylsulfate 203909 54301 78890 38341 235455 255891 60994 49062 49234 135767 61754 84467 39916 214960 58379 3815455 196042 31137 69439 85559 32658 96229 4662927 124128 335670 56575 136891 540357 71373 66841 34713 96585 54999 78668 209793 723765 371153 46842 55175 57008 73318 79455 89162 69553 88418 582113 171527 33031 54467 47934 28385 119010 24875 3134331 120762 29689 35701 47890 194347 100761 343036 456991 210229 525496 223473 41148 114060 54858 84873 926411 26516 732007 1063523 116886 205420 83404 50513 60629 62855 551592 2055885 618431 2858626 988816 627446 1618623 424056 3728180 680590 590575 104424 757513 1929043 1010276 1354102 305058 3278748 776465 1348278 349491 1237298 742098 1700291 868061 417248 83752 736865 484268 280262 3144119 2609163 1409842 652597 279894 1584197 752650 148598 104723 391623 762955 1966249 592164 1291326 874464 1886709 135304 13680400 350792 623779 391451 247008 3334074 392001 928435 942213 177976 320208 158789 155173 13676394 3234004 301492 858935 1138712 412132 1429786 693747 506725 2062321 129262 513990 3337091 1500246 656075 1217190 471932 17015222 1413496 349871 270725 1780194 14623956 886642 516404 609742 725405 1143811 937129 763464
thymol sulfate 238365 84157 203139 236837 273366 81259 268788 124986 149670 166973 90147 79215 485636 121445 121583 103925 157755 63345 501909 43359 28467 3261487 118594 78602 490851 80505 85117 260574 148818 91296 35369 168378 191815 430824 147589 415172 71801 180048 34377 66713 76764 127706 87705 6546985 95003 303546 156661 129358 64536 80437 208718 100679 73678 802422 90970 119727 854912 5122822 372403 92580 18695 79580 99881 105175 72455 40596 174274 161163 3638477 2065752 1204828 206115 10255868 30488913 1977729 10401132 732597 195187 301277 13376317 1440254 230041 2290212 24127678 1313133 2098444 6328756 1510348 84189140 5817187 35142526 15996811 46534170 2128124 790439 396748 616317 231852 31068397 525226 161515 315650 8936326 3248733 1212260 3438510 599433 364692 3675684 508350 2457879 3257527 1403655 1530029 1710663 978732 292297 460824 133304 18178372 842961 5525836 16465134 1468213 2086281 127151 3245931 47986 5554131 6278574 440302 748665 7641318 9513327 185568 240207 197050 261134 251688 107939 4510638 4307376 141773 2483877 1931171 93753 450753 307171 1874293 18044713 4390643 3712741 26093299 2863838
1-oleoyl-GPI (18:1) 679701 437428 299627 324336 310334 448483 149331 294385 251333 422303 435462 496708 236588 590124 270695 284407 242287 430535 730324 217436 200945 316939 211147 81228 300366 131800 62820 174611 177475 123510 32565 105097 101885 272230 407303 158271 241383 119330 130947 94978 349003 117530 422024 256063 651434 217670 371210 402830 625081 928065 726730 577832 504129 423035 425730 291870 268797 95594 543864 297278 87793 176946 97148 205697 213052 185375 392492 250559 197288 157564 111419 188567 251142 318337 177451 389583 157725 160135 277270 211868 459621 415065 745800 340506 409080 571363 255136 293628 353893 777698 41210 477733 792998 566605 360930 359118 318447 34597 346980 565778 187594 101781 159808 171516 279749 174774 185375 287788 474858 62513 431569 224377 92886 106986 52472 80995 1358637 99615 38320 402862 290423 1757152 1538377 659828 1656292 1426741 177348 1813575 914740 529451 929238 3406813 1021229 1676616 1852585 1138681 784253 2113155 629694 2286936 2450465 1073060 3033899 265840 503337 1038346 1111722 630698 1319386 2761876 2589222 1579150 4111953 729647 3893125 683790 998128 440413 1117316 1672918 1559097 2277499 2141035 1574719 1734409 974326 2374387 1186270 1567836 1771061 737245 2266422 707116 1734823 977584 1309696 2627251 725697 467760 713681 1028134 2153916 804621 1357947 1540431 2034381 882969 1280469 4205359 1574298 2639539 499986 682742 915530 1251210 1028013 2496293 761874 2506243 728891 1031958 3520309 3939932 1527303 1128174 780493 2199953
1-linoleoyl-GPI (18:2)* 804661 445241 242483 487755 270303 620297 219858 279914 247663 397114 529816 659450 348525 274506 376217 354793 257156 369512 715402 285391 629286 466823 679420 222515 551267 353127 128457 422464 503606 243016 158231 286508 299170 532744 500253 351517 729085 209982 418607 341164 421913 82468 437737 286572 538865 631393 532825 261718 492719 675865 894682 533203 444186 375543 465935 418699 249491 123619 778568 402472 191619 430171 413943 503889 389845 211673 483906 390691 385441 458550 331933 436497 465825 586983 308541 511345 569903 505194 434933 412146 568492 403818 656484 302583 441026 587551 298144 357920 348513 393640 107593 631972 587983 559665 404375 583714 274831 102832 542624 707194 550202 324671 396816 578879 606658 503675 584801 764896 537157 154972 910212 486380 360045 229393 194031 215923 2346983 619780 100240 657663 1394656 2564762 1401508 2844054 1963755 1926225 2638001 315981 5194522 1768236 1474222 2282204 6876562 2064576 2767577 3072408 1693509 1753783 3019616 1675112 5036380 3449236 2149646 3755035 939459 1699542 2887842 1996576 2021115 2853677 5355204 3171240 2769484 8025585 2390919 5708625 3570273 3812743 2150181 3628461 3079863 3348205 4219093 3195110 2956539 2632226 3742326 1989537 6784259 2503232 3355216 5537749 1545440 3408814 2154770 4505435 1694836 2975213 2712793 5479331 2398916 2932491 2534143 3265204 8678402 2905244 2838412 2834108 3903986 2146820 2917089 6805093 4728539 3835690 2731490 1869135 3153631 2439797 1955751 4101157 2979504 4596885 3220812 2150642 4536630 11071041 3374845 2247485 2720695 3061922
desmethylnaproxen 57785 430614 258547 113234 271561 356534 80365 137355 603539 290291 34072 84697 414459 593637 240452 211655 100534 48888 172270 394116 703068 131442 298681 225427 84804 486171 91152 1439760 2745245 664257 1822434 1545373 522747 775392 2692252 78426 850096 4561407 803524 3105073
desmethylnaproxen sulfate 1899996 9786130 7932207 1957170 8258469 7434102 2124282 7360751 7954073 9157441 617066 177110 1226976 10130604 14798814 31734 7873498 4305949 2541089 1645751 4958544 8951023 9554052 2483885 8386739 8961000 1595730 10473153 3081370 34808 34185288 92973361 31105569 25508380 34253001 9591944 24503902 55389172 1345911 27842361 100590085 11547842 56364322
2-hydroxyacetaminophen sulfate* 41938 1538806 882887 885687 128216 27516 101471 61554 103782 65082 3828148 883619 9257366 89375 696913 1085670 3982008 445758 1556970 3872597 322628
2-methoxyacetaminophen sulfate* 155344 279752 263606 1662787 137740 2719961 165630 59762 1230515 56239 142014 418476
2-methoxyacetaminophen glucuronide* 340152 76187 150003 26463 736892 160331 935458 227178 270907 793145 185427 467174
4-allylphenol sulfate 134584 458431 119462 358921 84557 74133 720859 178354 101285 133827 100073 90882 61859 757309 51498 102661 2071739 2013575 433547 1740534 903781 838629 672362 535767 103099 402429 458272 90041 74804 271868 100364 152250 52959 54061 565076 265909 38341 460729 49835 220893 835939 476733 76967 99075 284125 243262 255401 390750 46950 213780 148881 646072 190026 1600510 479533 157164 55052 86402 904294 596030 116006 205967 560329 1013409 545276 230870 437461 259732 62914 208473 47380 334615 119845 39530 74670 327335 439085 1625061 459671 60078 118026 47401 105505 153688 224625 491453 117382 46570 508008 135094 1157971 119394 88216 467501 639715 10042325 852527 740208 1384150 2575198 483671 3711043 560659 1383653 733852 7994131 5653784 259983 5446062 301486 1104146 104242 1329994 1297493 2617015 3687267 2329812 4000335 1288068 398358 5897083 345501 10410336 4114912 437613 6304862 2077666 315985 541973 126329 8539331 817300 713036 217815 3145677 412232 1764274 4981181 1032463 9293715 2836008 2016807 893697 426965 3498794 341638 235156 1304672 518435 2266870 1857991 699512 232302 2336690 341518 306121 5078240 2338511 583845 2136375 4947326 920353 55514 2157222 9554074 9942041 4729651 1603115 903828 451323 2412720 2156755 552677 732556 3019532 1075220 2990056 359054 1900367 253897 1741989 3447729
"5alpha-androstan-3beta,17beta-diol disulfate" 114930 78502 100735 487293 32321 112453 199205 806854 63613 34778 223289 57224 222133 1303337 49032 376117 34457 178482 45548 305514 128999 159720 91467 54380 82006 86858 65591 41709 69353 307856 1318459 23762 246579 106641 38984 64881 115670 25142 48711 124530 23983 251586 194569 256288 192874 32957 78889 99420 850871 362340 93000 73345 89673 492396 172253 255351 71484 52725 82578 152806 73626 574494 26757 59578 225645 37483 279780 102988 38379 39415 56904 362598 122289 82216 92648 54271 130965 155201 588350 85375 146247 195231 174221 17190 65217 164370 200053 544735 826561 1599407 415831 117928 1241015 407676 2573629 24758 3876963 112185 366667 7595931 5999633 4751457 4150074 2292914 429979 3029448 1240415 1609063 1037616 1938095 3955656 1642143 54614 136927 222809 781093 2385088 780361 5951298 2321742 2084847 2695536 2248282 1439500 68358 27104 105109 79957 7345769 819626 3292513 1516938 3745818 789288 4796598 3316348 3175157 1400511 142568 2189559 708491 1897647 45798 249636 48699 1060100 1051903 887816 7162200 457644 1918001 303521 65832 180362 953878 1695039 10800709 1027830 580470 2969485 1454308 3522263 977340 222438 1123891 438882 1024351 675105 3855324
"5alpha-pregnan-3beta,20alpha-diol disulfate" 206237 46696 71784 55108 2518843 35195 108605 54262 119446 46703 208331 58308 259720 92227 37587 14686 36336 204898 55597 124947 26677 53765 149395 47786 122342 219393 572789 46629 228903 90577 286618 172405 348365 231628 89046 328459 92320 403906 71959 71818 1982341 19544 178779 2060067 248891 78089 27562 40283 86010 37174 225997 91272 119462 98812 108560 35182 54463 100393 286983 162074 143406 320490 267365 324358 68757 464995 161513 78438 63849 116897 400228 332589 214264 76388 84628 25802 40242 65005 175252 11863 32238 106801 24984 378295 105870 46299 43911 23820 248786 138640 85253 62407 24785 166114 72724 48501 39275 46218 512339 60558 81488 108090 36379 246784 85988 40463 121621 47942 729312 285757 768431 1499390 1469710 1584872 494239 63749 6666388 2635969 701450 18807180 254599 407749 533008 362218 372668 1922531 852646 778172 1007266 1498307 327634 536785 1366831 950070 1276452 439296 2062757 1063780 489036 859866 1057729 877547 606779 1241034 5744349 588783 897138 12942676 7456618 557648 1532765 260878 237667 160307 1090220 753849 12220123 4081774 920223 581650 535152 1198593 460721 809034 143234 1932645 577766 21405183 532295 851694 134072 527430 823079 824927 1201033 3017603 10618919 1268418 289838 302671 280608 260211 567496 1708423 674517 832012 3879400 673737 8723310 82561 706970 1125644 664533 312815 484890 9225760 1102274 1084560
glycocholenate sulfate* 298628 294026 167487 302801 593137 736862 354319 113432 273981 250669 283326 180441 486170 127883 272932 288540 88274 199633 559321 535427 448865 547299 513185 794287 1364228 321932 95832 878349 1470446 1719906 799383 488314 449622 781221 425265 801420 338804 245191 437485 1411680 174304 131990 266142 517872 344633 893102 426811 511373 318540 322880 245963 407511 287616 165565 305855 402611 241006 544673 662679 1223778 413350 372107 462232 1330972 734506 394337 392260 381500 501052 605884 439192 449504 428290 907487 790007 1705719 1024683 857826 338986 659409 350018 351494 205741 213179 365334 374487 736898 787562 285693 194973 185517 493888 319673 254574 323500 308125 464167 132824 174974 1093938 229526 720209 548529 394393 380861 948492 256671 1189743 253789 666731 197234 407507 364527 173268 750439 221098 535229 1119001 399397 742118 4539188 5453982 2366994 7905709 5034501 6076296 3676956 868396 4013409 3350470 6702817 3722402 1788736 3842202 2892930 1901135 1252466 6834943 2957402 3987871 3804665 5696496 1952906 3790722 5621664 7098003 4704220 5312251 4802861 1653486 6135344 4033139 7174695 7291891 8322713 6699455 10066616 2484826 4147627 6970160 4148530 2089316 8231757 3012970 2522688 5872587 6652511 3737451 3251320 6881567 4448810 4274223 2334811 4591599 7970666 8436295 1448286 3839943 4691467 3194619 4863744 8043187 3991575 6766455 6836022 2828177 1962664 5012059 6453643 5531776 1481517 5876927 5154529 2560549 4611153 3809390 4539647 2736403 3337228 5423484 3435757 922121 6095430 3121525 2761264 4531713 1409309 2710959 4785914 6546543
taurocholenate sulfate* 102953 60660 82768 69200 58507 250785 208816 204815 144467 134900 88419 280408 173424 110971 113419 158469 36196 141984 247076 150408 408869 515867 318265 285923 151398 115382 224666 304485 627063 239565 289264 748454 183881 517892 140392 224694 211648 408320 56875 52073 121932 91761 269755 146661 142527 103158 214387 208518 169552 138531 67916 43197 130692 95213 207329 237202 339368 112103 248708 88658 193719 341488 101913 101436 149736 142214 393122 366006 266024 183256 219270 348725 265359 77511 99918 339386 28509 65629 90613 67707 69907 99648 111470 266123 200194 99418 83957 38841 125612 218970 48335 79360 64573 192535 46670 814851 188603 123334 446839 377672 205918 50729 316537 80885 140416 144940 387386 320735 218048 58986 88882 81383 439027 192151 159434 1868895 2109019 520846 2202400 2232972 2595801 808519 92302 611398 362625 2109271 1962068 990617 863339 640516 460137 571615 1366788 622403 697741 876794 720759 667896 1376174 3560404 1823667 1131976 1610417 2300252 909011 1182498 1975724 1069564 5127181 2030305 583621 1225591 1813025 458717 3064736 932335 907896 1131868 961778 854132 747929 895469 4095908 601328 2469222 855525 757272 659983 1478683 2313326 2105906 466284 1324838 861395 2603051 674671 2129579 836767 1509299 632036 990519 501117 1515232 1740493 2303003 1252604 2099972 1404799 815163 925527 1156606 1406970 439809 1470310 477696 1607050 318527 3122206 950675 1199087 1683409 426344 1018628 2517818 1049071
"androstenediol (3beta,17beta) disulfate (1)" 1864605 998993 1228821 39467 3291542 82110 146527 1236906 1972189 108321 3449523 352223 395673 515320 684686 60155 749693 469139 3164764 30540 300131 30797 1869930 76777 20292 4529645 1696408 6168935 798253 1317768 169632 7664038 1178563 1871842 2919690 564302 1471282 86363 1290586 551761 219283 701091 89710 1003304 2427242 5385766 860881 5628908 100600 1557643 290886 380189 757084 140241 684191 1119962 180897 406640 1976708 2979194 4114661 2307299 628430 546349 1744815 4257583 3994489 1440912 2519040 2073965 2063902 1854221 351827 3699038 672214 518229 904665 1691946 796747 30590 484237 5850201 614892 1395876 2183266 998602 187917 246715 85632 1483765 347726 502635 710486 411466 232634 317052 766948 2515715 1949838 184562 3248309 1306930 2941262 1480406 3357056 1267341 2363383 3007990 1222010 247107 623367 820731 489479 1838663 106850 340091 3928722 6088519 13597803 9491084 46847 3628977 20317126 5845145 19181629 629911 75309 15651653 1538121 4316497 35948259 27272025 44959536 39440578 10730301 5541057 40874389 10424737 10795042 9768186 15847366 22062853 18850113 894549 525187 1857383 4959583 12981821 7783543 32440647 47779622 25485349 26276614 17476283 12070144 1425818 309089 1299386 3185049 25368527 10465706 36805960 6849401 35444924 16942725 12646488 15165874 13337265 15089504 1152426 19570002 4360358 22542891 531708 3275340 170171 1283985 34638047 8193991 10521759 31496439 9474453 13317505 17122056 428908 495736 3101724 6723642 11040307 14999880 15505240 13550670 29007778 14441743 120690 27697044 10458384 2799428 9087104 4683450 9664419 21274566 22665288
pregnenediol disulfate (C21H34O8S2)* 1093188 447274 1291035 773592 2459584 381491 1938734 679716 1659971 496379 2166890 1282602 680281 1024081 1976660 266294 410531 521940 185498 2648123 419874 911130 288468 240702 4021548 347156 179359 2529073 2895210 8882575 1231259 1641605 1100741 7580708 1233958 1737715 2959022 811297 3020568 618545 1755004 671756 331425 252459 1499298 1182719 1609486 2054745 5445164 684690 1564537 525324 646648 1268825 618697 597598 550153 932350 1802936 1576858 916350 626008 1078880 3960707 1742478 1735506 1269242 1792256 1865133 1350410 4803053 1592382 1589203 3187609 2036380 6559677 5635025 3784163 1532530 425875 433197 450224 1318228 791080 393163 1438815 365013 296449 2562610 849672 1199684 1634031 521489 486056 798095 322356 1334023 163250 680258 788284 292331 1118174 709326 1857464 1748332 2174854 836000 2621545 422326 2704298 5102252 1871176 1644239 1512264 3520766 1777869 1371105 2706556 2016201 1132599 10343226 2459270 3510048 9939845 10105348 22070472 6850322 624758 10007530 30613902 6219657 17577505 2913757 2995116 7746693 5901659 3546364 19626147 12369164 11628800 12019382 8673351 4438810 16118244 7076255 13832390 7387101 5631805 28353869 13866712 5444281 4103903 10026726 5281064 9575716 9138374 19682148 11298311 18675174 40327013 17087681 5289899 28807526 4286580 2324213 4897573 19186350 9351419 13128839 8892151 11009305 8235244 6004406 16618479 8686981 14246792 1721275 17705521 4777261 28831047 2939690 9166779 1393657 3743936 14591450 5992031 9265449 18008675 19252277 15742620 12751969 5139605 4135541 6529081 8944125 17759501 8370784 11827455 13323320 13263472 14329860 709613 19445843 10462949 3918556 4659933 4940464 9336373 23265636 22719138
"androstenediol (3beta,17beta) disulfate (2)" 1147801 323506 438999 32122 625662 29860 27727 590647 767689 24142 1115725 106067 546293 209538 446475 73641 119065 1303919 428928 54251 646282 74296 921120 661916 2385590 196097 562181 99877 1116303 618109 521174 305692 447723 323603 58978 663796 192345 104528 400826 58320 522876 767017 2094260 144191 568625 41946 417306 190348 574924 426367 64794 341355 267680 22509 67816 268196 1193022 1063261 703153 636268 731915 337616 545007 1083614 645360 436964 596665 521598 1051494 677037 121486 511929 304515 207757 208178 325555 382387 214293 1099949 307088 248131 324498 113845 176877 372256 52593 326360 64547 172227 109359 175174 63749 239483 442734 1272889 289550 355126 285523 125882 436047 840411 1404201 524891 696485 837530 1291861 114857 186529 390543 162523 574399 143093 188741 1876539 1979289 5813582 6002803 22937 6944997 8585603 3090451 8613449 437674 120156 4117329 556887 1336862 10400497 5504122 11413697 6861279 4331823 1555543 7588162 5257983 6727837 3398291 4214270 9772305 4403896 413514 428323 858534 786208 2047512 4286760 6469194 5150292 7338654 10645685 4122613 4639555 1101907 208874 857458 952480 11566254 4192022 11184571 3772737 6241495 5453519 3881770 6419101 5228973 6007585 572780 5938576 1773576 3074760 831353 1398727 140935 1108956 9390436 4855420 2877842 6508014 10981185 6475608 3896814 291964 270602 973506 1562376 6595774 7188649 6139511 7426508 5308840 6188050 87895 9137424 7277299 1838586 1711328 1434407 3471680 4154719 8509878
21-hydroxypregnenolone disulfate 130122 44695 109951 90492 40793 97270 112642 53263 51616 74719 181021 38905 137943 80018 109796 302978 16198 109995 38303 87763 70966 70114 77170 61505 88522 33049 23661 65798 99246 116057 241407 58110 19083 102192 35619 74288 49621 17959 50742 61519 104225 73707 98450 86234 112692 71674 73630 102295 75022 69745 87231 103674 167974 155398 31562 59646 24015 48678 47441 52605 67454 49691 58762 83668 36569 28747 31749 74276 138636 27100 106079 19472 41656 93423 42025 73410 105334 94751 152217 36602 88744 73809 323457 96566 133436 403533 420019 816990 427087 25374 805774 1469058 353818 1071471 138804 174158 396317 267787 161725 1001061 613281 859906 737447 662956 315724 1027396 763446 1005596 459311 335717 1370122 630520 192416 156252 375210 251351 377539 949106 686061 552342 851491 1706999 415027 311698 754526 140331 239824 109586 931563 539224 962477 808884 632023 368801 331674 971602 399897 849021 83361 698929 377073 511959 180712 433711 54339 353853 1164380 361919 496813 506270 1569388 936241 616698 112301 129549 417500 395479 1076894 382005 632856 714405 621350 837518 45788 827243 976095 507411 300662 203861 617015 715592 1407955
"5alpha-pregnan-3beta,20alpha-diol monosulfate (2)" 95719 55110 695712 59181 80526 58119 49134 57768 67319 56038 67451 53171 103906 200139 951425 48059 621459 90591 65625 81252 33027 37745 40449 28115 53171 149730 95897 77400 76121 36011 28492 113728 84410 35363 31775 219180 71329 40999 49161 66568 82262 142222 105093 140435 427377 334608 271847 181682 2238700 1133277 167730 5107753 70179 61631 151244 109917 266179 559638 177095 260960 313283 571061 139220 379885 465794 269338 412255 130988 534765 441184 126783 288957 356700 292786 108941 522776 569079 134311 254785 2678278 2889896 313330 124566 100813 259490 20349 488979 263572 7881397 2187776 302885 237477 211013 651036 180699 280730 40056 765748 190352 5046037 224115 231713 68278 277060 381687 538548 410941 605490 7552406 684974 83513 59632 72131 153229 236976 1231075 334057 320339 828783 240158 2360632 46379 225955 831007 542978 139789 166252 4744600 434313 558073
"androstenediol (3alpha, 17alpha) monosulfate (3)" 120612 59833 283473 295234 54608 323204 142940 21680 276827 29337 215736 69942 127442 41602 36163 551269 132806 431534 25832 314226 58525 443934 58442 279119 73788 385879 100746 229852 710577 166532 206718 171477 85798 44069 148595 36529 106626 237910 464617 75292 63036 297124 56451 230103 87555 51888 77933 34586 36866 115227 277414 247208 132016 332235 91938 109981 211444 588227 184706 136673 349759 77611 606354 284940 56057 67031 106251 64049 99455 198101 108034 105056 450040 50213 223127 131619 56109 94228 24524 143984 30580 60039 86759 67590 36327 111249 320783 353070 31798 206729 110026 143644 107774 233474 228825 347227 257050 207387 53102 89623 83370 257652 97517 240147 623626 503852 2089452 425388 2654805 632947 1832498 157374 87103 1078219 190748 679493 5453058 1663826 1350515 1549934 937299 354753 2769358 928834 873915 734090 760243 3277092 1582352 375536 506179 483141 1002310 1833993 1424420 3045034 743722 3359027 1248959 2761062 2513001 165959 332894 244343 191698 4086015 1053152 2704771 1874412 1793111 2106170 2226731 3393352 1537584 1464041 244259 2161408 1322189 2489336 210740 469252 103922 122153 994196 1360033 1131791 3614508 2870282 3721732 1542154 189364 290493 341316 477406 1906637 667117 1208634 783433 3200168 2155486 1933138 2669457 555752 737477 575026 1356670 3140718 2491175
"androstenediol (3beta,17beta) monosulfate (1)" 508109 136526 401469 374496 275365 279649 447919 97332 54010 181106 106238 50084 588471 33802 139528 273415 49568 298378 49634 154427 349225 120044 221033 615515 75797 98323 307804 45949 25370 79775 101841 479311 427660 93811 372190 410221 40923 97611 153148 64447 36679 48940 74743 297110 390857 185096 73443 38073 267397 278096 326279 107220 421141 317980 401375 202624 271179 110920 107087 128319 85838 175517 39963 210717 61038 265182 102516 85318 52459 27212 72288 61491 64959 29508 72936 68475 211802 149556 30878 117265 111806 171669 43759 241772 177695 927144 175895 125667 21825 29953 28554 70052 339189 685263 952903 968385 254811 3140941 434159 2035838 982995 122926 748848 4059998 1565591 5433228 4388159 1082420 749541 7364589 1585741 2467080 1151528 726537 2832088 2391348 129546 192819 360485 582599 1567083 2365367 2868043 2604874 2325356 2322120 1383626 76142 64282 228030 355953 4173863 2109138 5303445 1109223 4465640 2424741 1080382 2487222 1198204 3282287 173866 2863303 574644 2348467 54083 263690 51230 130532 3778471 1256404 1195574 2057598 3415544 2961963 1953330 300319 810398 1938949 1736526 1634160 1185071 3004223 2032243 2865813 2030995 820102 712230 545329 2253091 3149577 3475526
pregnenediol sulfate (C21H34O5S)* 779323 227181 1200098 255544 668452 99120 61512 360625 459460 259388 637443 115861 365878 590370 793439 181442 314610 180643 118630 948650 251372 605549 183912 106807 1483516 261479 205565 647950 443939 2088160 227511 687715 356610 895041 503449 707577 1891477 344294 320212 244392 1066466 263816 181082 156373 791836 286578 543510 709870 2004099 186754 347388 149097 290347 1306899 350537 377489 391194 190394 293804 97010 325177 363908 505101 832614 545454 881543 970719 1119288 612819 1005596 1756229 792527 1001088 1357426 776068 2245160 1481874 276804 411669 185792 400760 339458 228106 441097 75097 268423 77016 81418 425607 717141 721273 205388 168631 360450 336283 285696 139079 87953 568961 290604 375526 280273 421452 1386052 1313485 333630 732986 416334 528022 439290 824565 685621 1082246 1161615 982085 1207104 453875 887099 888946 534613 4204069 948313 710545 2071698 2600366 3350852 2715613 109502 2959625 10924069 1575607 5069865 601667 933479 2015948 2095400 1906045 6674188 2631577 5867129 3838226 3870931 2369915 12115733 3411088 6745613 3808474 2383993 8780593 6115165 2455421 1624172 3097111 2484606 2145735 5059259 2729866 3277772 6969888 8967966 5965835 2014614 2146460 1855737 3352210 1856703 11769131 5102184 8707510 3861400 3914877 3135380 2256840 9481352 3965209 7144297 716773 7772313 2517753 6577089 2128328 2768456 1354430 2456341 6375992 2867095 3849697 3731633 12021191 7778269 3601388 1893082 1205999 4458710 3927657 14087221 3621155 6742550 5291798 5133026 6489732 307421 7373054 10370896 3843580 2765078 2391543 5050635 11997402 11470825
gamma-CEHC 181186 414395 65422 580576 272808 116836 58974 117073 145348 125911 133259 160910 156009 98622 250514 114831 102845 130104 143859 102322 75512 48315 109054 43476 29817 45252 63469 56529 53982 114768 56343 65120 37212 46413 48636 38799 157275 94049 203826 223151 102337 84422 49131 116367 106930 47126 149334 161793 85181 68003 138608 147843 65252 98046 92713 152272 66611 107966 85293 58192 88889 66107 53401 104121 79842 43827 33396 51549 38978 52350 44244 42013 39734 134037 166683 118401 160699 106424 238653 137459 201725 106273 105912 134148 126024 116662 180657 127973 160815 70416 53867 66578 169573 98159 54967 67223 37738 84459 36125 76394 32105 25449 57835 58379 55480 72676 53611 26145 200442 1482145 1788563 929771 1331262 846117 325037 555840 204366 439304 1628064 1548951 733452 992048 1406565 1838518 1542251 787080 728024 1011987 416177 1270049 1029215 212548 767149 499532 683787 684840 1213174 957376 507740 301389 507561 1900323 1095253 1866948 2480436 624713 439968 1186106 1276603 1371956 996454 655955 512431 1747783 559630 1201833 359606 597238 1676203 1492020 629985 617953 1108023 654639 1159435 236674 647296 1088260 786003 1053117 1080697 310357 2016113 899661 964739 1778353 987333 1487816 712468 943132 1777003 1401342 1478152 1178216 582751 1117461 611483 254442 1012239 823418 786038 1516119 828598 670949 796765 404579 792114 507730 1313986
N-acetyl-beta-alanine 77335 72526 55348 97695 83849 97798 74422 66545 65766 81564 93310 100824 68123 71263 65406 74617 57510 84408 109401 15856 112916 111796 114596 126416 105364 91395 91306 113708 100388 181255 97595 77253 98000 84077 93172 96879 82707 58248 92266 78678 48059 45600 86623 42753 118133 70622 42457 56094 113778 53203 135213 86858 65839 94172 82061 92817 98937 62608 68282 135824 118228 114133 106151 102532 96166 85570 62169 101430 113528 88608 102903 96469 100286 103750 112197 112657 142644 72365 84552 89834 112733 107118 88619 102262 95330 79474 76583 26799 76860 59629 110095 85491 77859 84411 67773 82551 80917 50060 129135 91897 104967 136451 87799 147010 105379 110454 131112 120492 99188 91889 105619 76936 110134 77342 148977 98958 26261 83927 846416 215193 753242 277971 328142 202062 299195 189944 824116 219377 523054 533776 557927 334337 443907 413968 722957 520692 381346 365667 795005 514695 563087 491697 297590 427300 532710 557668 320105 382896 520018 410833 414762 486970 428192 683511 334689 402785 634539 286675 406275 743970 387643 285260 436422 602885 464830 420868 972530 388719 1272420 476092 574033 366886 303467 344598 411351 149481 608142 486741 349915 482339 541578 318424 414452 317756 369978 350099 452660 1291984 553663 433757 487505 415765 507045 252119 357838 426239 470775 312394 700557 389886 403403 369387 242273 493468 568194 460984
16alpha-hydroxy DHEA 3-sulfate 385150 77765 267412 27692 568142 24756 135484 562467 283492 206174 591050 122884 102995 293491 142172 378991 115535 633280 39835 326072 1396578 3427915 226754 293024 453254 409129 415793 657181 147779 235758 51117 248523 126032 104923 300906 36767 701016 382680 902566 54547 260080 276462 50313 593974 194647 33271 133957 353599 142422 1349151 765813 562441 411164 787324 98269 408770 575866 408745 433015 259518 698544 1036565 1877105 204266 313346 315585 96282 87456 275122 194053 328872 485686 141197 172198 291899 51144 147026 1118216 86302 28207 143043 80902 30827 189692 118861 581452 182527 369546 573331 71462 582979 407133 579010 528292 330193 1284493 562216 314636 136828 211033 59299 1009914 120689 959894 1432605 2640509 7435457 17590426 1847951 3659529 6702165 310555 61170 785464 315855 810151 2894772 828176 10523342 2471661 1048419 599055 2389332 4345309 5606509 1940273 3668760 7572322 3202545 307107 68978 630055 239940 639274 5321614 3519148 2557940 2810439 9834986 2727889 3049956 1291821 79499 403368 448779 4423751 3169586 8418413 1853828 2545868 10867075 1509131 865600 3851220 4518589 491786 4267089 563984 1606425 585236 1776906 112979 1228960 18688852 3307949 3173443 3674953 9775207 3255788 7165662 349667 101675 508106 1310173 5745537 7037753 7050010 13707880 2809454 3922816 36340 3725331 3138050 1506982 554609 1105805 3655042 1342987 2390176
pregnenolone sulfate 235704 49380 219846 42381 105078 70590 92145 42931 119813 21337 98146 105337 170503 72345 36775 33150 29333 204105 111739 171453 87506 80001 290500 201955 85005 104785 107909 410068 38285 224093 152071 342564 81574 215882 287624 117652 137656 158157 112692 62726 51974 20980 181850 90943 84722 119653 510320 47383 64576 41914 254411 62084 134081 68541 59746 84630 145845 103631 119942 148017 95959 145527 188516 441581 129888 258104 228426 129631 422961 219491 160717 314145 184200 68700 65190 33910 38211 46277 61141 71273 108539 57787 126484 95145 32702 70380 70458 32300 92977 112410 99330 138870 163501 447926 205484 50030 353056 166499 143521 69296 327085 108983 230047 178313 100447 408543 269220 379146 165923 76945 1188088 118331 176534 538518 586581 780325 512216 1161449 2226541 394238 1322024 218012 173349 420721 371858 349302 1987668 489493 1086910 994601 1347821 622660 2172467 1128995 1511972 1212114 465749 1923886 2027344 742019 652480 953788 1848525 644377 2758504 762322 874739 1012692 2156238 1239873 725881 1103877 617190 1036977 248548 3193213 1213683 2224043 1483845 999105 608556 456550 2333952 1060552 1452022 228986 2067030 807944 1595453 876199 1793464 312548 891015 1818555 443066 1025886 1091837 3560868 1874661 773003 523981 205003 1476270 814712 3685120 844270 1630290 921326 2119754 1508386 79912 1636157 4359581 1873300 544653 775832 1583606 2689902 3851869
13-HODE + 9-HODE 566317 300411 271885 688557 233629 324141 438554 507130 596022 1094905 537380 63987 281337 146484 162212 171731 260258 252480 254194 472628 705967 1259608 3310565 759501 1150418 1296086 589374 739388 753530 1016849 328011 183887 922123 2273124 912556 426576 916834 657096 769298 1973687 197987 27906 214433 486799 487795 601177 122911 313421 498096 273197 452718 460459 985995 217694 416367 136782 304390 263229 152005 182740 840776 1611136 991988 848358 873697 651380 632405 520390 963402 1182326 881295 842701 861683 1441393 3609462 226734 704778 248407 391107 390173 371383 262276 502111 296084 490121 128177 409356 593145 194196 194296 191858 431856 230280 646396 380166 275370 38296 499706 654201 418826 636706 585714 1506957 1332765 1695830 572668 665572 255441 611285 377573 1537750 549175 2308414 312160 537902 401522 329283 528204 1205824 2766807 3283900 2579432 1011592 3730016 9828377 1068542 573674 4897477 1401228 3749694 1708339 2659340 2148925 2283854 2912668 2924850 1537257 2590178 2379943 796274 2217476 1654565 2240714 2565593 683551 432887 683220 3959897 848891 3197134 2450995 3029694 6603558 2146194 3411689 3402451 1202898 4151325 702093 2948178 656209 3505350 2129952 3832884 2510268 165569 1206549 1120133 62479 1538215 640578 1999376 680467 1319077 2461875 1006855 155977 812315 1515679 1542389 734816 1666748 3820371 4854359 1276835 2307538 872129 3453639 5232839 4403265 3862241 3909043 1302604 2071974 1812688 3933101 1057387 1833337 831570 518459 3791841 1283434 3817578 850070 1235313 211710 1359502
tridecenedioate (C13:1-DC)* 47218 58662 79532 79203 108021 90831 284323 182316 67653 181449 171780 53414 165867 46280 236828 58849 40933 64695 359904 321358 471227 2668524 390204 129399 162786 124867 85656 160534 307268 151895 172820 671501 162114 265860 276450 158747 103428 80350 288916 65312 92532 57356 206721 140271 125100 181820 57367 51613 339982 189953 80571 94987 183151 126366 207252 93657 140904 123718 273243 386431 160343 83293 136770 166326 120452 155452 156953 98489 114721 73923 230249 278949 52149 235926 155704 155179 279345 130060 30443 120436 53203 130705 146427 40001 39237 113206 43613 110512 68301 253722 36471 164843 216272 27621 389122 108089 193297 574742 295656 219112 185683 121834 137571 152972 114366 261796 141859 104200 265269 90261 99602 1660253 38765 97388 1497301 2275360 844956 2146647 1240659 4042890 758104 563521 2111232 947571 1374093 922619 754829 1082656 681172 412288 975315 1510191 705965 654491 567898 1101109 563615 1495106 2421659 2282931 556709 2040470 1867374 1477552 1845803 2243369 1482901 294971 953319 423590 1889210 494688 725938 3364155 854902 376632 1518940 580032 1590179 1486837 686527 1890382 1491257 978737 473018 1185118 974247 1347258 1452751 1371824 84513 882195 941227 317010 1492293 3132708 336361 1311242 787245 1437193 585194 533103 1715247 3227452 1720473 4415581 607680 1173110 2769345 1898437 1722413 1416067 1057867 332066 1820190 324948 1585907 2085924 995519 2989500 268271 325024 1671631 511326
(16 or 17)-methylstearate (a19:0 or i19:0) 118671 63955 144653 69327 103675 60908 139346 128588 64049 125236 367501 55236 98315 94866 85138 116812 51591 69470 42455 260167 608002 249827 630439 290256 203828 223549 255067 254313 181976 229471 105266 334091 310441 311643 283621 297638 137175 180160 224604 327117 127682 32015 111259 233137 101005 366607 95521 78933 332129 198814 99467 300440 122836 178409 208389 144065 75821 181562 73213 116773 150760 250789 517072 171906 239422 172513 186686 170441 198390 316718 229787 200562 299662 568936 251295 191629 510712 209765 266994 308414 181985 107128 353382 88819 57101 61844 86517 214434 123619 103902 41391 185550 159633 304595 211591 269602 60928 141834 518443 103737 379986 359561 434902 664144 458447 594462 330058 185998 299507 224798 348266 195001 224383 243921 372501 187795 495394 486944 69946 392369 2462106 1711354 2678810 1921243 2471006 2995926 604534 434488 1664457 1088380 1318493 2616660 1488756 596781 688539 1231860 1011462 1176414 488808 2463667 389032 948797 864980 1908757 1374389 930287 462103 1243173 992616 1088450 2373442 5380577 1545783 2632304 1133571 754294 3689267 1263675 1634172 3731817 1901145 1576374 1899899 1046189 1127397 2899060 1467663 1888500 1221043 981416 600197 1983073 864935 656373 1855645 418639 422506 1134257 1664239 575103 3465352 3746842 4340281 1893822 1965199 2244276 772021 1083842 2533697 3775265 3069388 5793497 1165249 2319189 4138573 3489848 1903258 1205865 2470463 902650 1150470 509833 1704044 2241538 618872 2089990 410116 607569 1146627 305877
ibuprofen acyl glucuronide 38297 499553 96851 7392734 103118 696208
sulfate* 7609806 5500787 4422529 5647750 4474582 4473174 7514173 5828193 5360060 5068833 7615714 5734698 5352585 4534861 7586513 4636416 5573888 5361214 9204350 6672958 4633990 5386455 4773409 5610616 7291427 6500519 12071721 3954077 4794969 6065446 4185710 4618634 4308263 6109574 5879280 5752733 4550642 3466585 3824447 5122029 6074662 3046792 5333476 4801506 5591779 5208093 5596477 6316160 6722109 8979109 6411537 7348485 5639776 4452431 4075675 5380755 6773535 2963907 5802610 6146850 6509060 5391308 5808346 5939219 7744996 7689292 7814815 7224411 5673551 5735277 6950798 6199792 5054999 6225729 6480083 4665170 5324956 4010697 5884513 7608140 5120767 6370609 5659736 6783999 5903641 6298342 4111781 6026179 6831145 5259722 1369524 8261766 10019324 2837234 9001894 6527520 5574602 3172428 6039090 6103281 8045991 3690884 4471155 8448865 9606497 7899085 6229653 5011223 1144715 4892659 6338232 6852479 5741243 5489023 4285296 6573198 6758201 6779925 2454374 4495405 96179840 99931588 60384045 93379767 69165642 95830968 110022964 27511267 111440827 72037150 90516291 67176795 92592699 74485772 80414309 80339166 91138021 56204594 72721612 61451107 78275548 104858662 89406667 80399151 46241780 89169480 71898227 107654320 87351064 74301748 85160582 103567703 76440220 76121078 66734385 53531008 102916456 91603147 64884552 104140729 70537872 79286333 73893930 97945634 72425956 72745703 57859213 81658860 87618670 68546079 84781292 84859674 105080059 76105142 83680854 94123258 50068681 83046847 82779613 85779034 93240628 90407055 66732141 71294649 91459175 85748914 83166524 78137100 71471736 77797676 58372850 114779027 94359548 87070395 61331834 84449226 92742672 80983921 89102674 85870151 90149721 79263594 78081275 93114245 108712459 83137155 51929735 67177019 82235862 79888563
pantoate 33484 47289 11265 34103 16808 2807453 17069 31375 36130 18610 298289 63018 188564 19628 19737 32946 37092 35257 19448 120325 41731 119609 1114664 136715 22190 20556 33160 22374 78501 168191 93969 93230 59805 216738 134627 213022 1103459 209378 234602 388054 344914 804895 197105 777943 471239 112595 169233 388213 289947 156458 113983 162837 304195 135025 148865 157951 67474 296390 107726 39436 257910 99642 146100 89366 83301 268766 1017238 154822 71665 181867 185720 124594 124323 903159 197256 31621 162765 96460 100098 54824 118506 37282 199506 124210 208928 216246 108323 166475 154365 415892 194462 210775 69205 136662 138097 476520 193481 85896 156951 265991 159427 107394 148610 246873 759698
cis-4-decenoate (10:1n6)* 339629 140117 384413 405525 131582 1263670 404247 238195 493954 834147 124854 720871 71644 116450 192884 194166 229027 1232124 557710 878557 684336 1557575 710569 656068 808638 455395 780189 1126400 1900244 402535 896425 1557217 476132 586731 100053 1203885 426078 672869 1297494 103088 96943 429682 129073 757075 93115 174041 655368 35806 279101 509279 583538 380097 185223 771028 360330 401048 831707 365064 609033 1507360 2876346 1136661 432621 439868 953788 431625 954263 810459 532595 893400 630032 1618758 875052 339994 1064081 314317 822831 307361 572517 45650 226221 499460 370127 106020 520246 608970 217517 81908 123626 506814 67232 195164 304066 221225 180029 265925 1104720 366935 829611 1606113 1655222 1031277 504604 255497 1129011 490748 804610 695756 1095790 585338 1076211 606606 1176233 232299 296743 6565195 101531 886318 2625819 2905076 780636 5870168 2134230 9024389 977536 292448 9516361 2116202 2049518 6248481 2409466 1783767 1285661 1318124 2284714 1197773 1459072 2650377 1516952 771945 3054995 2797884 2678036 2337548 3009008 5734283 1829104 1357422 1922185 983668 2822520 2091019 2054754 4450838 2304661 4570712 8651145 7292494 2379674 3866489 2416874 839424 3853666 3051394 4935885 4138759 2485735 669598 1226350 1155511 2119703 2023459 1833551 284949 4530186 5097471 381541 1789294 4960170 3294086 4610670 1435450 7113616 2429022 1927149 5073205 6806916 4277126 6630118 4224981 2692108 6536848 4168123 6793748 3177519 1851769 596393 1427179 1015906 2012692 924340 1888633 5318645 615131 1375584 680489
celecoxib 920807 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
gabapentin 34785 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
glycoursodeoxycholate 153316 104347 543345 397901 142299 50000 68088 43684 66168 89798 48652 448454 53803 135717 630018 273332 74508 120768 56813 131903 81393 65135 151563 47773 50293 103894 145234 84590 271990 250064 66068 270214 154207 33433 232811 121372 378816 38980 61649 919167 584139 1125154 107440 556299 41323 56213 606289 325965 150949 103299 76225 55808 39594 38441 132690 98068 191094 83473 539502 189805 360611 119577 139465 57041 129280 591382 351500 130927 201872 118363 90242 156646 574358 180072 577989 48314 485492 326989 37965 224093 65137 175507 358962 721200 1109559 100299 82946 98342 60963 142742 393857 172124 51873 71850 2734077 6118921 330892 4140570 667326 12810660 2526552 357846 2592191 527809 4028107 158676 6838391 22302722 1352971 9000709 159845 695307 1937332 1873409 3144220 4189908 7862959 1797847 285147 3003580 1494492 1173169 3524612 374915 4641486 2379860 1870089 1652591 1524022 4042597 473826 86836 5199489 2936280 245430 4538681 3717606 5093398 3702950 87222 4717779 85335 6321313 8321706 2031633 4612277 586861 11428049 2536789 2778959 700678 1455538 3812834 1534496 185901 2972686 1945347 7134443 857659 1068289 1321456 1142392 2851164 9504484 875885 14569324 5152094 3704219 404346 1762010 984290 4588648 2246072 3449970 3024642 1826323 3073790 2407735 3572188 1808056 1674260 1060757 3601019 5663422
(14 or 15)-methylpalmitate (a17:0 or i17:0) 1376039 818744 1384513 787368 819365 2385384 2275616 613103 1470689 3057397 632727 881696 916912 783056 1335239 486261 756210 350666 4114381 6275124 2271168 8075812 3332307 1822404 3637192 3685612 2671822 1578432 1571946 1907813 4040242 2908633 2940897 2594569 2505953 1290984 2163369 1345917 3109239 1119382 546550 1487900 1196113 1069296 1060378 610371 2517747 1571321 1322593 3281667 1448083 1601834 1391079 1143133 1702383 771548 1103098 1553831 2769769 7216986 1456730 2723380 1421436 1218715 1655210 1889990 4679773 1913521 1961357 2722512 5901703 2123504 2399269 4941812 2873723 5098720 1415389 930642 930492 2385979 1141971 1133729 541306 1581919 1292299 2752321 1845288 2745141 447244 3130462 1194254 4504863 3605395 4584160 5003036 3992249 9752594 2193521 1898755 1985063 1971797 2508210 2422770 1994425 2603351 3377311 1996630 3426376 10172717 793639 3671908 23040031 20022659 24943459 35522288 42084264 38218920 6192719 7512381 22563566 9302876 17665956 21134049 13357271 7815315 5753613 9233475 13413635 6204122 4384222 19682912 5865217 13645483 8196363 17551060 17493324 7472222 3682034 9947552 14916422 10290526 26884179 80976862 14486387 18970215.7 11003652 6732680.7 27999626.2 14256087 18400414.1 35599458 12512758.3 10921736 14807418 11465997 13986497 18614411.1 10695476.6 10075394.4 12351706 9404532 5205875.5 19770141 8989846 3609125.1 19154210 3831737.7 3047376.9 8773338.8 17015123 4298284 26161653 52511223 16409910.6 18554491 20410898 24302308.2 11179073.2 8946614.6 20362007 35245478.7 29649514 56288457.8 12972844 19806962 35354156 32398584 18281445 9330538 22999208 7260896.7 9138514 7473096.8 13737260 30184945 5661634.4 11223983.6 6804134 6381018.1 9092768 3436667
eicosanedioate (C20-DC) 99551 47420 222063 48070 106140 304600 58804 124761 95281 194005 83933 41206 143773 20708 96464 134190 190431 45537 94234 65651 153461 236007 129322 188574 176053 19927 172160 70578 216138 86252 98888 134158 36456 67599 100983 34267 114925 185032 74219 36476 61043 177332 51861 121813 100801 168027 319444 63301 173469 194948 213620 242376 53161 180705 103855 383470 125064 94405 172581 88361 78780 86634 114181 102765 173380 47447 174164 140623 70255 164825 93594 122854 150074 218408 85791 48148 105337 110836 120261 42343 263249 110688 272058 355651 174892 113833 139026 26654 37352 253173 67214 27682 24043 51707 44691 94973 60672 57711 164508 115560 137638 81090 56707 92187 35093 52893 63967 176423 136971 176893 112135 172277 105651 145845 169265 66439 431662 710497 1905074 788555 4178464 1011541 1210935 796959 253588 2560123 2282956 656747 2047028 829680 1327879 2259886 1341814 545820 912023 3270949 488528 3607288 1053951 563259 1104619 992968 2236695 1041700 1210085 1307697 1417923 636810 1412851 1315998 806646 706303 4092440 1278563 1427685 1263709 1368228 1028570 3858093 856739 1719588 1622307 2409357 1710531 957719 1449636 1251631 1545433 1686186 897312 1831990 2070793 2086464 939590 1184551 1677776 2169116 1848940 1504039 1217832 1079122 1471832 811400 2465237 1032761 4253073 1276707 822123 2313943 3541957 585885 945021 1087102 2754177 1581703 1487934 904729 1098839 1723300 1339921 1925733 866066 1644319 792893 1452857 838892 2167742
16-hydroxypalmitate 324585 70585 102617 184838 171430 139676 140123 285152 69773 215370 304965 104869 244865 130716 154806 208348 30791 152956 164366 202624 470962 308824 1379256 264957 178763 622370 239271 208091 255537 292521 379575 188280 597212 223873 242600 221966 300218 215153 160153 725455 175220 154882 126085 225468 505047 81901 127093 198824 85543 140801 281362 410840 168326 101482 163345 142799 161101 185574 133163 195102 289649 723052 241168 212541 208884 101588 185632 237402 254374 166055 323566 172228 575096 432877 146937 468991 196982 258144 154705 189511 131043 292904 226765 219264 71194 203822 205548 125927 129830 144574 238451 187789 225263 219219 261656 87653 278728 397034 251912 517652 429955 431414 577899 267372 428679 220810 139447 123121 229708 186245 214416 278933 196831 300584 166376 115993 2366829 115644 186147 1399661 884390 1148935 816985 1525731 2313385 431104 382071 1571830 902256 1084949 1639163 700585 761921 933891 1009021 1010030 761677 905875 887567 1038587 1410339 821325 1025739 981917 778517 550168 880049 1129823 811104 1024954 2266030 816955 1626332 766159 1214460 2187203 782816 1818406 2555505 1101189 1149432 765299 1167751 809081 1641005 1059696 612905 965019 645814 1112449 733709 755291 666145 580255 714793 306317 914541 626815 567997 1218792 2301624 1090177 595532 1105080 3278247 1290708 888982 1259919 1718734 2100230 3573564 1390362 900558 3426333 922974 377419 546844 963379 946740 797674 436668 516365 1351943 675552 1506316 535048 851409 561683 712501
2-O-methylascorbic acid 399631 667414 208285 594128 356880 589816 431260 387945 428038 366111 558052 637590 445023 376041 459081 444066 533254 346353 468139 596984 416802 573488 484861 735297 449693 279333 285350 563243 731433 562203 560219 392838 399402 293023 416258 442294 288120 209346 415398 477672 439589 224170 339438 450963 227455 525269 415834 348665 429429 469074 491176 698240 367929 184169 418219 436923 356765 314157 334283 537500 500830 622799 404348 751468 367151 431803 443933 316816 451858 315826 142747 631100 486844 694994 450216 416389 515216 744177 226514 300411 329236 432702 336654 381970 507947 229887 515794 319090 321984 348291 262685 367981 434218 471911 622218 473661 502932 584419 364042 407863 752811 313210 435458 370126 372069 937015 288363 620846 336216 540893 258618 298161 398944 459807 542846 374252 283978 397948 229569 309015 2612497 1715131 3667867 2607430 2663548 1944384 1365834 773146 1572746 2138066 2456593 2620315 2456857 2498810 1899007 2986005 2593162 2186932 1946263 1661506 2128410 3248483 2045218 3296985 2425811 1443350 2350452 3068847 2308722 2253837 3873701 2511075 2471551 2051343 802447 1969309 1783474 2702603 2062219 2148331 1935471 1249091 2638416 2877501 1880034 2472827 1712277 2064705 2189849 1417886 2213852 1946857 2770779 1161039 1998151 1919731 988199 1875297 1781271 527535 2587883 1994571 1993892 1698145 3782058 1490825 2240090 1033037 1349034 1263449 1682303 4066543 3175606 3233266 4039940 1755430 1528767 1064086 1812528 3578557 1243666 1113757 2684981 1866913 1901907 2315592 553577 719837 3278456 2849952
valylglycine 48623 35388 52849 59274 82901 44111 92688 31288 54112 99987 91321 82488 47490 114377 64568 110961 184138 150755 80411 41540 44999 76892 90874 616139 60164 172702 105929 26529 33981 32277 23844 87834 92589 51703 27123 68704 99541 92391 20249 35876 71306 69363 54562 33548 102584 51648 87429 69115 95455 119858 85301 51695 46094 157591 96586 28831 111361 154812 34976 52257 66406 44419 61563 84212 50060 93403 89200 100397 77318 76610 75604 99495 67620 72469 118104 99467 48980 41072 99321 35868 96724 295918 51512 124412 29685 201516 61612 114905 74661 27999 150076 121965 145897 46232 64717 41121 121326 660689 376183 405971 1152824 528196 1199206 332562 35334 157611 167255 67379 89295 191924 645739 368451 524701 352799 128749 199753 301381 99299 593044 898740 98224 187425 361472 293327 1146657 1258928 117674 376335 911764 541291 185183 753525 553293 172034 185596 261283 169551 132822 104038 392546 747028 367602 268523 694497 303849 234170 220063 86256 75902 344880 175672 584370 113755 176801 718539 1133681 106738 463383 1115375 681641 616704 161998 1728470 799266 400607 92752 132567 84656 843332 535156 501717 579071 501922 71904 142578 213271 855587 171260 627485 332452 123419 557835 285603 348976 124931 895577 282118
N-palmitoylglycine 27690 27037 25543 37320 35227 33197 26633 21878 22008 42664 29103 65642 39341 74345 23793 80467 29160 41440 28093 48027 46733 41771 71303 49497 35312 49621 74189 30384 27277 33273 92315 31483 20119 26934 33808 51350 38863 65608 30379 45212 35853 34202 33676 41851 24866 42316 21044 56787 98951 45112 42806 34945 28150 26918 49691 56616 41592 46956 65920 67814 57335 50237 47925 27608 28755 36667 24983 23832 37666 26411 35762 56097 34788 57208 23513 40106 80630 36197 29323 68546 38783 28692 31446 23540 53996 36333 47389 72791 27251 65897 73382 52687 374127 398642 498614 559229 426558 646379 263215 86823 379511 308695 370448 432285 263291 313738 277157 304439 277771 313209 240425 376450 217907 331519 259326 370084 651779 452668 297111 249682 334527 342061 502900 890896 787699 309510 496919 458453 484069 444363 321404 451947 432885 557501 384572 218803 399289 406868 376476 433189 310493 197129 525948 406970 185711 368084 323551 96858 235948 451605 144756 524971 391565 526940 427642 408727 549397 273656 378186 820670 1127727 403025 751952 492716 658559 552798 645476 352203 1088586 416192 417944 549490 150206 523408 548323 324134 386123 228400 202472 368877 233963
2-stearoyl-GPE (18:0)* 216337 161745 292879 256972 178075 320589 157570 145809 216894 376449 403159 213540 135305 253162 173170 156668 324621 215860 148315 305790 324255 175971 162955 291501 196457 239793 280357 181540 158997 194939 87309 134882 195575 253011 218454 259716 177398 181243 222161 231924 168622 120810 92132 116158 146948 208689 202370 95404 442507 113775 177500 215364 277747 221782 176060 157736 101984 108431 198464 188344 239125 180095 92552 370850 320385 296119 255351 250765 276567 267252 227368 340671 244428 101211 207382 171618 139914 75993 200417 128302 217885 138950 376425 94796 177851 173782 159859 163520 110688 229825 74812 219169 111821 202973 143610 164143 149334 61833 151737 125877 233719 215473 259015 120692 308067 318520 116891 118555 303732 52390 308334 127425 157256 168310 142692 243873 654457 93301 519796 364029 674601 1132923 1106377 1420698 1423580 2987667 1809994 116664 1334730 1651625 863672 1591258 3251983 1801783 1527327 2098697 1208361 780307 386374 737101 1594619 2336924 1594590 2134771 593516 678072 1403240 782828 767097 1118595 4356506 2545487 4395311 6946244 1725604 3356476 2426474 5403109 3239368 2297035 3101606 5281009 1575414 4683715 2816328 1921374 4119127 765206 4430279 3261562 2998022 1663792 2810461 2871655 1666002 2000330 806377 1306588 1431401 2550820 2381112 2258871 2994965 2661268 4635439 2592838 3829309 2442949 3300818 4303276 2474272 8290454 7490999 3411151 2930097 2909644 3015793 2495633 3070126 2685741 1943739 3410883 2135183 2790389 2666177 1971972 1707716 2394257 2307618 3233100
2-hydroxydecanoate 346158 142984 299680 212949 193066 364618 234295 250843 249882 1170680 144658 140983 572573 98560 478739 55329 264611 436184 312292 179750 205833 246076 398504 130289 243748 256908 161154 107173 193134 238231 97311 131736 218631 171032 151267 125446 123717 432745 160043 371688 161688 55964 107217 197427 123991 222702 50790 302094 508515 120219 118664 229798 1435339 318428 168026 614413 315235 452506 269188 122866 172306 503502 218696 178425 132430 244726 136423 70464 235581 153441 160683 177860 75786 233270 168818 105438 189859 26101 125827 152110 72801 64409 424695 305294 177912 242467 241849 231801 258385 82614 92524 184681 95328 131581 195160 149825 152615 100287 167790 153176 130201 355721 384759 393860 206289 71754 74241 78059 109278 73424 417556 211729 149814 429366 167621 106672 71509 225412 186218 261140 693010 3118051 695725 1441047 1302768 6720504 1986605 143045 4041242 995242 631515 1152127 1119702 1711235 1408050 2120131 1680873 673424 1609215 1271460 4750297 1185157 1409395 3306636 1576170 1555805 1811044 3211032 2452224 3491229 1004534 1308050 2337508 924685 1232771 3803031 1180894 911353 1663940 2053782 900646 4652118 2218002 1628633 911394 1825129 4062578 1727163 3184539 946726 1910439 1150998 891879 3620676 1194971 1748634 1535688 3756550 1461613 2012148 1196111 1630435 1258305 1467859 714712 1109878 6274272 2973233 1253546 1892065 993107 2108398 1857743 5605411 887597 1873745 1420554 1613242 3817630 2640978 1276698 1776292 1624201 4268461 4392936 2941157 747215 1191553 720877 1740132
4-methylcatechol sulfate 1654533 1531658 1143495 790886 2576855 566041 1016003 2283707 771486 1829009 968397 896636 2327231 384318 1592114 628681 24915 2012960 337557 1419115 209258 344420 435117 67369 229440 131197 86990 142481 37186 385808 154222 144446 917391 1477982 2397108 4371888 1414369 284895 2015046 1201314 2621860 2537931 264007 1957700 1224692 74124 2422815 1533049 433888 166155 881202 89029 35788 57767 19939 362501 102557 1108154 376524 3226095 92766 862471 2320265 1529978 749814 2165656 2126407 1171161 421960 414838 212936 818985 2789274 309129 1985083 1975163 2040810 6115233 1326126 2265204 70836 29416 22855 68482 60108 1561459 23606 1406890 34694607 17066663 5416677 13965192 12305237 5886044 337776 7746947 10022109 20472208 10061065 3682526 14380908 8103312 5647545 16825246 16277129 4335971 3477073 3550185 1851631 10462629 15184408 10488960 5482763 5995543 18476442 2995403 2308991 6766468 11526163 29551256 15531484 11914156 3147933 12219364 17405827 3326652 14715791 19377441 6898447 11732813 7646083 7345069 6615470 11012230 40966798 8503484 9227114 3862892 13274652 23231500 2834210 4388056 4456999 727803 14932102 5438401 2552731 7147742 19409024 15017705 24108571 968831 13060313 5313770 22356169 23035578 10118480 2689666 3125192 8713411 7769987 4996736 15056282 7874168 19668550 7773706 4939946 9559856 5200615 7681904 4538207 13128361 18037027 2444492 31963457 12215596 5058274
3-methyl catechol sulfate (1) 141184 50502 313966 262972 30586 175238 30576 119522 53232 176709 1932213 23569 116989 50719 35800 56328 41692 140857 255378 101219 476318 144314 479982 184932 126451 50344 58317 30727 142499 27643 38841 172973 43370 89219 184159 47717 139687 34647 29134 85918 58948 90145 872364 173103 412891 199904 258224 513242 959851 159693 236426 136202 1681627 487518 330762 787530 216037 395473 262987 1444600 378338 2209798 396923 2711142 213858 275326 199088 1094135 1908804 188378 494413 54413 260741 760696 896937 1041715 110305 4301106 11920274 150435 280752 282658 441093 3246374 250090 58643 362799 2961091 137818 2238086 295486 325426 882303 262983 656956 1506367 1054128 1200179 122237 105577 121496 251675 1220921 9542995 54425 208868 915737 236658 2434960 186014 137413 2677378 687209 2211017 67132 10833032 2565022 433238 661745 536267 4509176 855247 4894837 983186 6701890 4731787 629732 955649 113585 975236
2-hydroxyibuprofen 232297 584488 1530691 214415 498011 158694 3421908 67643 2386660 41280894 73274 227086 596009 225436 529187 36268 72465 107245 69620 58387 3382239 47423
carboxyibuprofen 45878 157178 1456732 51557 128285 1864569 684455 47559624 35792 72568 421284 60663 269006 71201 85044 118632 65657 30396 2580967 28518
guaiacol sulfate 148674 234323 41212 330792 346854 141867 61216 331946 142763 129681 151105 145097 129055 107430 560106 172723 31034 108063 455416 69977 36500 57548 179118 100184 41407 43809 27077 41882 112965 149769 40902 21946 67184 129252 165948 250609 184321 79448 99503 495293 389779 94542 39236 190621 40794 51003 145078 135790 108424 23783 177766 98299 48960 29059 85577 115281 32938 50392 68523 45935 317157 480575 140490 306350 110670 364249 332330 103236 106468 35808 189165 372628 95412 168021 83878 35404 218400 102235 71434 81994 21028 28777 34818 35901 123976 106762 69887 163357 48375 650059 1556446 2648530 522347 1185073 610585 318639 87713 2552464 1632515 985777 438755 482548 7656837.2 1437428 3116481 1471102 1456857 948488 327343 1340404 1075316 863097 2046708 494231 1581148 632912 1280380 1094485 1049594 1803701 277522.7 2021860 471229.9 570498 585751.6 456912.1 782002 1875840 1558485 1263679.9 150424 1857078.2 1397874 1691312 695500.3 1138291.6 970258.9 724357 1621430.5 2233261.2 464876 6273778 1010371.9 1005677 1359697 368822 1074778 1140953 257393 497725 2948865 1054582 1443829 328105 1244043.4 1693890.8 686711 1275751.4 490281 557644.7 544231 3073928 4606620 1923221 2453777 871911.3 1195253 1063464 1284622.3 1510555 882997 2332301 2902663 2283531.3 2050871.8 531266 2225618.9 1085526 1299723
2-aminophenol sulfate 83639 48078 73746 769635 125519 135434 38225 95454 624964 298112 97017 19960 128825 1380482 42748 121180 47506 24298 30308 44026 639679 32546 52836 50049 60911 68770 144259 102756 78219 156874 308551 78792 133104 2887149 72921 34026 39960 49486 26422 36029 313424 33292 3060193 61023 60659 212541 432528 118417 127476 84104 56752 108377 395226 53644 136370 191302 123492 46630 39547 60931 153219 961411 650945 302916 526988 109517 5987136 589850 2999427 1837781 610613 536114 233712 406246 696340 4857257 6783420 407149 645723 625931 1723333 617974 1232954 514529 558149 646256 261979 549854 213833 743570 6127190 186718 914670 280792 359715 835177 213862 622287 1199748 203294 775201 217813 575228 1186160 699971 562642 981110 1246749 446249 180962 1611523 781938 2206161 154014 674503 441943 216088 879830 550462 173072 714986 1564085 207554 657672 372638 1372659 2885116 10914061 1159843 1236243 156034 1541708 790563 3035483 256196 3842048 377821 461103 769394 1165319 949350 649909 1491644 1027554 1566906 811257 282370 175557 136683 2515342
2-hydroxyphytanate* 119078 85535 103988 68752 111597 99005 127344 69752 92831 70112 80006 66157 118087 100627 47846 45909 137803 148100 95831 258300 97344 82574 122215 54945 71804 63160 75144 73552 95360 155555 109698 136843 107191 53748 79661 62090 64369 74879 118949 71186 71318 81525 647198 119387 59506 184807 98235 124948 65281 161758 145331 196316 74733 78053 82739 101012 109186 100955 41024 73192 88120 63474 68580 134083 76078 77316 72510 140320 160772 58130 33338 55711 51113 99932 84039 119435 165917 62438 88386 110271 45882 125579 99751 65594 83385 49240 79929 64087 137500 71548 132032 157219 145607 128732 64082 103751 73942 202858 53217 52681 85909 49363 87774 172917 133765 1139570 3686807 3695977 2854244 4490837 4387312 2996316 355780 2632543 1837395 2227290 2377355 1929077 4628322 2858550 4188851 1604861 1474799 1461496 1302547 3569209 4617818 3432807 4413419 2209354 2357618 1262534 2397817 1443833 1745663 4472590 3402797 4458563 2136471 1052884 2690992 2033974 1897424 3241240 6227908 1794699 4337824 2132802 3700284 2917777 5238294 3086855 2525664 4708817 2580926 2662488 5345182 1492065 1825352 3898602 2100495 330070 1548967 1602161 2749296 3879496 3696477 614530 2412623 4184382 1702167 1757576 2133836 5051313 4109897 2738096 7464370 4276515 3163518 3883543 3981940 4343567 3553094 5475033 6716110 3031582 2175497 2497560 6528323 1226393 5802776 1505446 1888243 5320284 1876604
6-oxopiperidine-2-carboxylate 220109 60034 44096 57847 47701 56378 205444 168088 70415 105284 91783 50435 97007 50703 48047 53655 45869 51878 45583 53925 50430 45558 45744 61135 44683 36665 40869 41689 29519 59983 27650 43687 38626 29180 28909 248528 47791 35603 37494 73911 18944 38952 141869 102130 78746 68131 55841 64580 142375 82899 54712 137390 52692 63608 48964 73700 54983 36525 40786 31804 63758 43968 52148 59054 81517 58759 33353 74553 34157 99341 41825 56912 43209 49281 45712 56906 46565 49493 67472 54469 38194 65546 45732 52369 36982 105634 173383 55273 120265 83026 80569 50665 46106 91016 54492 50339 21615 72940 61737 59209 29583 43762 41072 34301 59458 40595 54074 31987 29769 96473 106937 43391 32970 909100 651780 428932 527478 827659 706522 578101 174978 484428 289219 907668 363353 863789 314498 619797 731924 541892 408551 436522 427406 1381689 791691 395892 432290 860531 354398 499618 583576 373432 418965 882343 349717 485415 423317 253421 701560 484490 391203 980140 159222 328951 551838 501144 338184 412587 333317 510490 372434 237452 353735 482282 600293 457829 675158 709087 414336 406589 401842 389207 537798 325509 1018829 257057 810693 369554 298506 364720 210639 252854 375493 587130 687289 752698 237472 356769 302119 224588 372843 444470 345230 888342 469345 523984 756803 307839 258498 367852 801756 536590
O-sulfo-tyrosine 126347 118165 64019 112039 78506 164049 98644 86984 140773 81297 174064 118332 124140 94817 89680 145807 89103 143553 110948 145289 81900 121594 153163 114889 157785 71512 55055 94320 103866 163409 104911 115399 101130 126537 105214 156900 87427 84049 87625 97226 117845 45817 90476 149098 101346 184176 165267 107036 187801 117470 158256 162310 94169 75400 90387 115737 95047 116911 116786 122574 113522 168896 140399 163611 142284 80712 117374 123822 119469 143455 105442 147678 120620 163393 97348 81546 106157 160750 161460 227522 115119 101115 155585 93972 93330 96731 185548 112665 138447 112931 115556 151067 126888 141448 175299 165516 96803 114659 141938 143509 93076 70908 98434 141703 126383 185746 94882 167464 95171 122561 117674 148434 120476 68329 217709 116580 218895 160415 100161 92438 1062612 922268 823674 1109274 793809 938819 1151019 211222 1292876 1063838 1301830 833450 651166 1379857 1327504 1005870 916993 1217471 1220662 1204383 1281865 1235168 1119872 1258070 992859 1389595 1427765 2083900 894255 881455 1082770 992728 1031274 1101938 974872 1381895 1750542 1413020 612975 1327767 1140644 1386076 833351 1213404 1132011 1023997 1149575 787022 868864 1075037 1712403 1316451 1619771 1028510 1118063 1483984 314735 948811 1406898 879881 767329 1407212 1221835 922075 1288879 963423 904601 724827 1227179 1080009 774498 2047304 1125359 968901 1141328 891968 1356066 1326881 1013748 1229837 1667603 485956 1303139 867544 1215900 2276192 639242 1023030 1256850 1118431
1-oleoyl-GPG (18:1)* 91155 70520 27257 43902 45256 69193 86716 37183 38185 38172 85446 81148 36086 60579 43829 79629 31362 105702 47299 65501 142659 63780 87388 50812 46526 85334 61629 22047 40894 65500 48145 164274 87615 43381 40730 34564 47707 76855 46317 58749 43822 118340 54501 118132 42060 36073 70037 73298 60202 122487 54917 69704 99998 61584 44141 107412 29100 37819 102533 62705 60654 57650 38363 27530 30886 754087 630930 1391949 856903 1192030 334689 509193 525163 504167 883482 820478 487062 461974 550835 405343 981854 1215170 554659 1052294 476150 472814 895975 727765 252755 529127 919211 1268638 427047 1259976 1330460 527483 1065590 813441 747780 527284 1048139 692693 906985 685587 392415 816631 853226 1058799 290061 876179 562123 913760 723567 1325548 1090642 726356 1055630 868730 1085838 1216230 593645 843069 1049485 1219529 917239 957991 579794 1080544 832205 864407 711079 532724 579315 972283
9-hydroxystearate 274471 286691 184873 254180 311832 505202 469695 243519 55456 459166 269109 239571 1070926 533901 336918 463065 496054 231655 332155 213128 198877 319520 310348 284856 392562 182601 227542 194142 532711 293680 471406 265080 244038 141788 206937 249860 534857 960668 199015 370058 318057 400079 378094 691808 311983 446367 242443 1056407 515698 292134 278658 210419 291917 88826 387240 106191 419639 413020 459551 302187 334631 367914 449764 337908 689682 133995 356537 391849 258770 226808 185040 446128 333608 1174818 1842188 999109 1631760 3245106 3927418 396467 180667 2320343 1048161 2004929 1831903 997762 649717 654060 895293 1559104 576372 867126 758823 1756614 1278421 877030 1726783 1470562 418109 404052 495912 836793 1096285 2617459 3861762 1440230 1192882 1489230 1563946 2148939 2087447 2389986 1176684 1466504 1031268 6115595 1449534 1281691 3672149 1205328 1088316 740628 697748 628116 841590 491388 389852 1537269 968509 534786 1999590 2729219 2343202 1275857 1498758 2137225 1111241 496813 2177301 1806103 2537625 2836472 1334823 877377 2391229 2389349 1156671 916172 3749348 506961 398982 1035790 704151 2645654 604732 2292181 379175 646833 478443 648905
N-formylphenylalanine 45446 71014 43012 57785 32657 23117 69285 82282 37311 45573 63169 88775 52886 38538 21756 25310 58163 48111 28088 34303 61536 56076 39555 36591 72023 23729 62961 53134 22893 52799 33890 71322 69124 57034 87474 58007 27912 33356 60151 38218 44278 60094 23015 44568 46496 40278 43466 31485 86609 37389 45423 30860 31049 64259 46580 24102 58230 42558 22965 35794 49790 34564 38948 118324 136755 154349 127857 140747 171883 83314 232896 171595 131843 150944 179328 222845 127351 339392 118263 53576 144257 146154 235417 154352 163122 256506 303914 177718 160459 338743 210478 175842 244308 44443 232648 71429 52813 78252 96324 107321 122631 57550 72263 91304 67501 82507 166294 135110 111933 61971 102681 178546 63794 117555 108759 65455 53441 90927 88292 109605 138364 92466 76990 78850 100340 117706 99572 108602 79934 77699 226747 64531 95139 93287 156495 92980 68776 111614 139816 94398 79893 98869 181574 200523 85165 43525 43783 85960 96132
4-hydroxychlorothalonil 87690 112461 217366 95060 207509 69908 54702 102051 139065 42502 396422 105961 102454 90760 94182 69453 143112 268574 64034 269381 58387 183948 165709 145744 44153 188654 156045 304522 169203 129156 79068 191796 493312 42775 186550 138550 69554 92280 42499 148055 51605 38436 119614 606083 109118 121440 112379 115804 412675 113355 167870 115430 65798 229750 130709 96199 60655 109681 89969 46928 106971 254759 203676 79653 104068 221784 229255 78648 113109 108996 76978 105170 257150 356884 708970 132691 71818 171442 114490 121424 125736 104387 47600 55048 158245 156615 168653 99407 92721 40563 241404 107543 110655 117922 100162 48281 45334 223313 111484 63069 152925 72597 64922 247795 248875 34661 94322 50454 182593 170705 105467 100272 81323 27452 66771 17551 99967 10105821 3156674 3174237 3881326 2999094 6031665 3847798 692378 3131524 3440237 5675858 5116880 3193196 5820674 2447134 2260713 3573868 2970577 1542961 3461887 3133024 2099405 2986613 5658565 2903470 5943086 2795225 3058206 2245576 2535259 3030989 3365583 5364779 2846539 1447031 2364020 2922851 3744045 2167003 4245894 2860240 2788716 8168252 2985849 3297034 3718360 2702696 2538859 1917228 2989845 2692954 2852016 2244581 1374005 2803408 4665287 387378 2089168 2864803 3098031 4224626 3127794 7701615 4201157 1927506 2665103 4956368 2677279 4036807 3216292 3818954 4751045 2112506 1666541 2951046 3093692 4401556 2846145 5327662 2404844 1423406 2029515 3284379 2226775 2550958 1756397 1907114 2438574 3799606 2506384
3-hydroxypyridine sulfate 125438 353824 138863 40358 113112 116821 789416 24342 67826 26489 167678 53837 44240 303181 37219 32949 30537 27639 23888 31831 44766 125669 41907 40010 64765 33977 72304 81545 102131 2686044 14941 103213 73130 103648 52513 63383 283550 23356 37379 46734 45353 68452 40623 61246 30865 29480 45565 36436 2772984 144328 26799 133397 163833 109239 176528 416383 349141 3814375 531597 102416 352308 151057 624059 700672 536083 580365 828486 393013 301781 464013 519662 320387 1018518 1515432 570879 1286824 324944 846642 377731 228964 961842 81146 796938 190961 392325 781852 58855 139760 453243 211896 195648 270349 690769 853241 538307 174508 416546 1228199 337549 899540 368565 124426 271198 736386 336411 1229705 310261 351252 173631 448955 111645 534604 283131 1396704 346482 196295 1971275 537316 148919 148076 202523 1037372 455065 1877677 32654 409852 182256 443688 409551 839094 984698 1451301 1003469 563679 1723704 855719 463265 576904 300529 609095
methyl-4-hydroxybenzoate sulfate 6965707 455789 1230163 9495505 73580 141925 3748580 142884 37050 568335 40154 1483828 227859 56173 8012098 55248 1758057 30971 8836022 6610924 3501444 5363084 2973886 10307918 10463954 5569292 5354704 8329094 529787 718642 4305760 3408575 6353713 7817438 923331 3110458 3694130 3656022 221007 338690 74806 47716 122624 7640653 760401 1418106 512369 200657 132321 402435 73177 1206485 28203680 13592625 1351880 5400541 4824065 8101498 7781666 8454751 13692839 7762016 2452012 7049279 4666864 298530 2237620 39218 1070439 3299163 118714 368792 33248 45180 124058 1246139 304665 427905 38767 22243 373859 456388 123690 409160 677712 10480622 9702765 4194250 12274613 6072343 473675 6295668 3360085 2184496 338254 5451244 8714456 249096 2027575 7757415 1688129 4212986 3672555 5914298 37781 740419 47435 274543 125972 221521 465570 77644 3739368 280666 15785508 1463064 34467373 1647153 1178563 39111897 32574 39590 42238 669642 46971 1186319 31800 57566 66976 132674 1773388 3309079 98597 3958312 1251263 2670504 667475 17834 128703 1070178 48764 55087 5142738 1877821 91655 288860 91227 86805 87862 2686755 506223 628197 4368073 718904 67533 175477 156981 317506 741039 15871903 1274485 453864 332652 2694016 32339 182260 29855 1133756 8293154 3124802 6815361 27462 66508129 13551289 2444492 338612 39291 1509486 727254 471133 357744 554720 45248 31092 224946 13621741 68958 231546 1438977 4437372 9075092
vanillic alcohol sulfate 201302 577060 170747 36183 117311 274205 542909 50664 367097 791943 526269 546538 48740 696398 53547 835988 347448 459456 28471 100693 171807 44884 26214 50159 743103 753336 50560 25210 260694 70438 354696 197264 107104 148320 1016491 35623 520355 25446 146325 1282426 1144014 112603 28731 1538037 1264584 44177 93303 174384 38110 50157 1728139 17979 27998 106417 248473 297016 38308 368332 58688 692164 282651 90018 34279 914332 50337 1037073 76818 325363 30132 86523 225136 116066 104825 1428712 175553 48716 143527 236599 323236 454976 22377 120173 147658 94288 4026872 5625394 75336 269477 560775 39788 904067 607951 89236 1390075
4-vinylguaiacol sulfate 56650 34813 151009 254601 32627 45198 79199 162933 36056 1203973 34140 72950 47178 727420 66587 207204 478731 363399 482675 846205 58998 44174 252366 35289 273129 161073 281190 546529 448726 27259 117943 126451 128713 68395 133788 681515 179880 3276798 1967441 497633 394635 189775 229306 81570 99554 121182 290592 91065 200498 36482 218097 41931 152522 92249 370171 151907 102344 88322 135411 1540647 187440 48767 142948 183322 95596 65379 1092483 109816 2504448 153358 66435 119032 322716 101316 279052 589003 95402 914595 797934 367074 165366 194091 634366 73904
eugenol sulfate 59479 226340 163130 72247 778848 25001 29987 96165 74596 126694 402874 166475 24291 61852 45580 35444 30698 21140 19847 27729 30456 36390 37276 176878 80956 139977 24354 139034 34059 701329 80145 290731 233811 2268633 865515 97645 352414 715900 1083703 197206 278060 60307 314272 121913 898303 378906 472061 258287 1290674 55705 1092682 1081488 60388 510755 104673 109690 85305 40455 197049 1004285 348928 824228 217711 48350 951396 940040 79253 94654 64909 87873 176145 89781 913994 219203 812418 208101 192019 136742 427104 968827 90897 250795 47055 1635726 47832 325666 147477 251387 2877155 500594 786393 1614098 252951 81830 687528 106002 1441738 507200 78331 151372
6-hydroxyindole sulfate 169673 137693 74378 89126 118653 76994 97380 270712 102535 90237 187651 73439 236842 74789 118758 55297 93883 46971 375705 45474 25222 35399 90289 84870 65223 36423 22768 90948 39104 124741 125963 51557 305415 149732 130042 55205 166680 231929 160639 91408 56093 238359 216673 58093 71665 125927 90215 85099 80658 31976 323941 59781 405382 169435 105867 220996 146702 182168 164119 59558 82207 92854 94686 270051 69990 126318 63834 259483 142678 176081 48221 46209 84256 42612 132794 146783 171363 78504 292007 1322741 654721 860719 1282243 1270015 1271790 43488 932321 765209 298124 922172 246145 1060289 981728 871551 1728817 1290550 824044 785569 589146 839241 1122667 1622952 435080 1384355 490443 1519567 982826 769288 268116 853777 1441107 1277839 762625 717774 1297222 1196862 206382 1111537 1504982 1365415 596513 1112701 1415904 750412 722905 1146249 1020582 491018 633407 1378406 1239669 892150 318143 1976936 134767 744750 1234908 581298 427581 942358 2155754 973004 395752 1618450 1752776 1220198 908113 829563 500312 447665 202127 818560 359309 1559553 596291 1186295 865595 576328 755795 872655 1733525 284551 607861 842004 792853 528536 1863479 1769400
propyl 4-hydroxybenzoate sulfate 253485 61500 103131 70790 32164 223774 47534 779436 604984 327747 450031 280974 948481 1405130 490715 610132 729481 33954 436851 272187 678760 870881 113125 260050 348252 374013 114898 77695 211514 4988362 1107243 453427 438086 1232715 918894 787612 907986 716699 146411 643662 266900 175230 54153 315010 78824 620652 909016 391154 967649 537392 357638 319642 200535 471135 1069828 709350 77944 456047 284963 444595 59753 247379 4764769 269353 4285702 149212 57773 705674 80800 204662 21353 174979 32752 1560068 43953 29678 55003 163448 15787 27710 6097277 83115 1074538 445244 27974 78021 248730 71189 41787 3392339 224388 116921 536347
ethylparaben sulfate 600886 286303 1112992 149305 455331 391646 119871 610470 77930 107613 57202 38040 94879 326976 100698 22631 67376 40031 68724 74031 493122 283800 227686 63205 71677 32251 41516 364172 68863 1511715 112825 549286 179489 925822 1631973 23589465 6252405 88514 112079 136807 57672 39444 737453 87360 72602
umbelliferone sulfate 29050 26946 72184 569412 35736 50974 929811 414700 62745 72037 25486 60638 31889 92882 27650 152679 108558 137924 26328 72758 40437 268476 193666 101279 32591 21348 150321 875806 64193 725837 481509 190144 37979 43709 65852 44455 74064 60436 132469 20720 131175 1565247 28088 135672 464119 93194 73678 28380 153162 26269 94236 396698 23679 133178 151400 147794 2434426 371562 9014668 6712279 86788 30212 114413 618568 39587 37662 9295542 37337 43545 23001 122334 124470 136563
dopamine 3-O-sulfate 75550 27570 25076 69805 32814 63488 58005 1210725 104162 56115 39325 43001 998251 37404 841954 781002 52722 27895 39537 39059 25799 36205 24299 26181 47042 34573 97060 43876 45969 83133 63886 59722 44230 73089 83067 26807 47183 66625 29025 32239 43643 139606 80602 47402 29776 24657 23193 44463 29901 28089 36148 25652 29277 61481 30910 34999 46525 51045 73855 34755 149312 64182 71765 113251 70103 40977 1229106 39604 94235 84705 22437 99209 43993 43198 57287 38156 89505 42587 43921 25002 46331 25916 23117 24891 79689 43197 221679 626159 456712 281494 326695 407406 669441 30532 559882 272936 666125 248499 4467750 590769 882811 1899599 744594 208761 1165615 359645 782141 1934184 1646142 470421 131446 423369 361004 643827 411450 443640 584526 339917 438531 723343 327922 230111 328375 289695 1701689 1127437 350289 517637 712628 788521 562432 134137 171837 695879 482364 196621 440118 534075 3101333 586533 1045756 1103437 351659 1652181 517253 1770227 793037 247454 370184 342894 2471356 249640 196879 546000 332258 410987 514664 627921 807763 1492218 296078 212985 159945 435366 2358125 316264 1031925 1023866 297475 1232680 635316 654522 776359 1091071 480457 680221
3beta-hydroxy-5-cholestenoate 49053 47088 114906 38738 101289 114970 24800 44394 51078 120791 96265 28575 69016 59945 137136 86949 50090 64547 97935 138917 336276 183435 250404 157724 243156 132972 124952 189011 108740 259724 95402 194275 92804 146196 172422 147230 184855 69183 46652 236458 92896 22602 78494 99308 100977 226919 131999 113606 493787 114862 50844 85708 126870 149313 73785 87932 51026 86485 75356 98744 55968 209556 228712 203398 214267 145394 195906 149346 143960 244066 156703 277440 162737 223321 254253 223168 152989 34436 116803 135920 147020 95026 71040 36746 84967 134689 104813 128996 97906 108589 44075 97884 84305 127218 45544 112519 23728 51671 200733 58056 162318 109359 228805 183541 327255 169859 186587 96933 133563 65548 117279 226953 163824 88918 190258 72901 149618 290566 41231 449957 1309073 2245720 1112352 2580717 1404855 3683535 1751603 1506985 1725183 1894161 2491580 979286 1882256 1265748 1465602 1372014 1568753 545196 1065682 1166934 2105099 1310023 3848762 2004853 1655038 1076289 2178913 1599526 1752424 2071710 1674366 3042453 2274653 1233561 2342809 2663213 1131679 3203331 2557360 2736879 2487436 1608716 2902568 2280297 1864805 3472547 1602683 2470805 2500193 982448 1505626 3592410 3311426 2993747 2492531 369535 1435773 2047610 2054947 1515860 2440770 2092370 3279675 1542607 2073102 2259252 2906152 2796201 5377290 2343920 2859145 3671557 1841363 1459879 3299267 3214035 1983920 2601071 1273025 2704465 1421501 5788123 3688680 2718306 1990920 717067 1092584 4303581 3563945
3-methoxycatechol sulfate (1) 270429 137735 143688 512892 55897 172528 453831 99653 142803 145838 201347 90028 22467 1048725 47469 24854 133461 107417 107982 860272 42619 36356 66052 119721 108416 121913 68815 38114 137563 90599 38628 87014 31134 121989 39397 44989 167662 117783 81344 139402 651663 51411 50055 76640 105465 53211 48708 73332 530490 820136 485791 182420 358932 638539 121315 1993875 705082 726617 426975 927845 1586215 451414 729575 181384 54146 614030 681896 1287961 1091583 762815 458829 200900 953373 1145449 781674 748502 128585 1582672 702624 875290 182380 651404 1354980 417205 1497765 143157 2221863 291059 1099801 270226 868074 176795 3057077 3443847 449120 2121142 1406453 2184758 657481 805406 864061 1333961 322836 930650 1215887 170495 471178 1138765 229235 278219 167762 1817932 1404761 131154 1996413 1442771 327064 868605 615176 5262366 7831875 1461864 750129 295090 790780 1505321 3467576 354012 4693693 4391414 2426235 5455349 350366 579693 206794 2327663
glycochenodeoxycholate 3-sulfate 87618 111606 42597 73300 34789 66542 148496 99183 77043 32549 51711 126313 25321 25757 109185 57503 82803 66992 51299 16056 21755 84444 43922 49265 53939 72652 32739 40705 153558 21293 31230 378645 90450 11536 80622 219616 188385 124282 247632 102238 125075 587985 48943 87643 20467 74411 278481 238339 468373 74224 109624 34837 60469 23390 17082 48873 28922 47931 113860 80085 76116 32112 53374 47647 106957 260604 273830 43557 79132 89538 175751 102424 112320 100261 37056 729978 121164 285480 31811 45462 42548 21453 78519 28496 29285 57870 87685 44735 2299059 1808997 154409 1020405 505701 1678695 489834 476115 3413670 62960 5957289 234348 1069419 1118778 863180 711183 95854 523384 927144 663288 1725799 627648 578525 483573 161775 645451 1980615 901057 1130715 1077168 4219871 1269662 963574 6669707 461354 859278 1214911 1269153 855846 2565682 204572 645033 1435229 2298348 504119 878424 311910 1462374 1100466 336139 2170759 1859665 940068 1967305 1346135 830495 495082 744170 1972366 2328122 883568 1296192 1791465 1996963 1930586 889738 319452 729502 1063805 2875322 236881 13834176 1055043 1198281 1059092 404579 175466 608778 1011838 1022186 1700036 577308 1705228 814619 977601 1721954 660255 546997 1463345 991270
glycodeoxycholate 3-sulfate 81486 98977 50565 197650 80958 94255 33634 135098 29507 394981 74348 223181 254211 69670 35931 46073 35763 58174 26573 60135 476989 150989 40278 24915 50324 36966 99469 118558 136019 192095 97202 314456 40131 115814 242045 67543 134006 109849 135780 179902 340186 52629 77230 390870 26337 311159 29311 29312 20581 129980 31636 22489 34681 120357 11181 30150 52794 92736 73946 147255 109386 92061 65761 36922 408909 43570 36311 57546 71957 49059 69552 111795 40510 118888 36687 31598 116110 21689 34275 23444 30127 53861 149479 588394 1406497 171536 534739 1496155 243935 428129 203827 701958 33005 2612478 381338 312858 455092 1344726 424154 110246 861086 1973640 160539 740323 196212 391983 357262 158175 1486549 1102840 3369389 1900413 1228063 1762162 380272 1576213 592054 1265651 1951625 927395 386697 909937 689140 306367 1132500 1165625 763846 172864 633110 876746 695875 860057 653702 326856 902703 830048 1850098 91183 721349 1496942 168992 390658 565202 462141 1207738 327711 348356 1082808 388899 1259512 2461590 178903 2091280 228360 1399020 248044 666486 165783 1150200 789329 458169 1527350 939611 930412 1222658 589131 658561 312861 839874 801706 1073151
"trans-3,4-methyleneheptanoate" 34048 32465 67716 118153 17230 24144 27669 55917 54446 18284 14432 112536 37912 67539 32188 71125 19469 18382 63303 77382 52221 47756 31287 31240 55356 51266 44558 33855 10321 37124 46760 26112 23100 146724 48413 18025 79117 268794 37434 29326 39043 51750 37563 29997 32275 31703 27486 83387 22726 78698 49412 76820 39258 78882 19909 102334 26507 30627 60371 55089 78644 19754 88617 24009 51690 20460 19403 25189 98011 61688 913419 985846 520696 1176204 607137 757185 661560 2413247 472513 399734 207508 623673 1235881 696929 553223 843151 395992 481357 469878 1279596 335231 289677 873751 1174525 888610 892462 694061 1936472 537660 340648 357683 588756 390760 249860 755980 722698 299037 1016682 1228015 788303 450791 799550 437224 397880 343283 928620 764223 1194707 439529 379561 872759 493053 694232 825423 751060 525336 378241 624103 467061 582061 392354 455036 810529 1184533 1228275 355981 1000729 1297824 954004 496709 1053068 126954 815728 1045958 1974319 380464 651723 262532 877593 199456 737612 542095 774277 958140 214550 985394 225908
oleate/vaccenate (18:1) 155801792 83146117 135794753 191434670 56010503 143968266 166457641 143149680 67614290 491403843 419886845 43731185 179022841 90092402 66715913 195223357 51859544 97297311 43254511 494616904 1726831463 656078417 1958806945 963425849 383559634 1209905047 728957481 614636889 389004791 402031354 721594162 738982453 762253150 811540199 376154057 525067421 425742608 430458387 365217536 1351532579 83243068 20726191 191310182 428918980 96952661 1498271455 104286343 80207693 415597891 151591894 291939178 474556389 508269200 162391871 288736914 257519533 81181097 82575351 73091711 122368189 423110579 758695053 1620187302 390392632 597685782 335063587 187809511 373940569 606574757 979738089 484818882 508627830 572031682 1794088820 581381688 385200400 1182246971 251717023 598273706 959301503 355164197 71654703 168849335 90685826 77340835 108775602 165544908 507420769 292268890 94629647 55460023 206888863 96612473 778368664 148286339 484725913 38508527 324294509 751706449 227918583 980338107 712778433 1524820821 1151178916 801424218 2081875431 686975812 460626589 379837276 805702002 839593251 515833811 720687575 370008879 922644934 277396605 1109113004 2063650118 74853180 1049418015 4258302925 2701401477 3887701885 3578727735 5890232275 6588839560 699171828 729584263 5611305152 1266421951 3645846865 4896136502 1852610107 1748634890 1045953951 1916568558 3290972433 1191774197 907631441 3177626937 1802034667 1487756424 1124927787 2099092731 2884636916 1188758790 876325595 1494663930 3037326740 1448363102 3548538247 8430694478 3215143924 6620048293 2237638120 3139523223 5803300143 4103951563 5327601349 6917562896 5466324094 3212984777 3084820163 2159181381 1038649581 5115899613 3685159709 1939771511 3798733106 1877319165 1408931698 2337242273 2040277688 1030409049 3222848502 1081559925 413481846 2087075179 2758264588 699073535 4565339868 5962729898 5631225629 2328978362 2924062007 6172350281 2446068749 1887802321 3107123028 5985718501 6586802928 7788083510 2474741168 2888782429 6341742865 4815743057 3356933388 1816982990 5073481231 1640787055 1710838833 1197207224 2464044723 2305504941 1947883733 2849824279 984139818 986495363 1376001455 611066806
2-hydroxylaurate 23334 56445 68051 56358 78162 108709 49637 43983 55601 95831 47939 54111 113487 47093 49227 41112 73634 67029 59460 69441 71711 103045 123490 61810 69125 86775 40362 101275 33627 55114 81464 161506 97752 35542 52673 35313 55841 61740 14530 78600 44139 40118 64323 99699 55236 94771 79892 103965 133713 54859 112972 47785 123072 67538 90189 108359 107622 86995 83726 41867 46620 128640 39011 40655 43861 93876 58983 83311 129058 45083 121232 89114 78372 81363 20133 119774 47023 70304 72120 72627 98309 40780 84525 62310 129184 33552 65089 29158 98054 115275 66266 95271 95668 57961 108047 114994 103789 70915 15677 116787 37623 29298 53928 125479 101180 108542 106916 33211 18710 135077 595468 689365 567779 440487 477325 485108 446540 103825 598103 435981 392888 763360 292689 354863 349023 571464 348560 520756 325321 478183 520839 419399 397859 926009 515018 762988 773509 571437 498501 559444 408108 625032 717561 441218 1070542 968210 792183 516948 725049 684636 483330 490552 1324437 799426 567568 629687 522563 626968 444166 496364 662681 1028443 245841 678341 766630 719395 464892 450283 575205 637991 417279 426758 354558 711147 406444 373901 518427 467692 673806 554461 506679 353273 530358 698260 588919 735068 992029 398033 508094 780681 467283
amoxicillin 2279656 10955621
1-linoleoyl-GPG (18:2)* 41224 20446 31909 23236 51238 19711 36583 22568 34163 20800 23097 22789 25575 44912 23615 22178 44166 75673 41129 72090 64555 73413 51831 22930 44003 48736 73146 24821 51163 65539 56459 27824 50677 41992 39473 34481 78754 29039 22323 28251 37361 30583 28809 76156 36312 38477 32300 33793 25198 26979 39349 31245 19851 25444 47437 49807 36667 79653 52962 45159 33032 46951 55697 47619 52598 59790 50352 62734 60831 75800 34823 24139 26396 29060 26566 28368 39048 33030 30682 32451 27369 36680 22741 35058 21334 38142 29237 34480 25286 38641 65657 44228 59684 33142 44384 35005 50992 45003 47393 44181 25233 83051 51672 85429 241215 540949 264478 354891 344190 731723 440639 507728 275780 340861 412525 440580 656351 413633 340475 177984 366498 397684 294575 570892 593831 354018 453489 333231 429408 640860 356428 381316 444980 552985 329753 741167 593468 507756 779433 412217 480915 345990 324033 419504 746143 428919 741242 499085 237670 611293 244639 1164597 526403 654511 674781 326312 475812 573852 650762 170155 506649 601530 609517 317800 447752 326241 663514 932998 479962 1098329 507314 567477 596704 616744 1020659 633865 277890 453702 550173 449564 452760 763321 506170 565635 493323 635725 739045 732777 364639 393448 432086 673346
hexadecadienoate (16:2n6) 444354 203827 561813 681776 171570 593818 518660 447794 349348 491031 1963496 116279 505694 225269 210094 780976 381299 189449 257259 1601774 1578212 1538324 4292405 1818762 1168472 2319579 1562342 1586789 861205 1646708 2224387 2174804 1422654 1456537 824428 938769 1145530 1476034 894600 2260070 299911 118419 632018 1396829 363963 2665446 158856 369968 387869 119289 1532749 723484 474025 567710 961490 620326 269372 360576 368080 453325 557909 2033290 3969805 1125477 1614369 1017721 982762 1447663 1303898 2974126 1285549 2057281 1627693 5162519 1694471 1238295 2083511 481103 1533882 1768902 1292693 300440 563190 401526 492389 332532 815625 1447334 783581 159959 154215 930046 229497 2307335 569597 1104200 216238 1327219 2399022 922874 3205841 1997073 2073828 2125519 1621518 3110460 1593237 1276200 1108449 1472445 1676976 1663856 2161873 1215402 1928622 1225660 754999 4388117 310038 2619643 4438490 4037014 6116800 6481537 12447175 16734575 848725 551727 12120017 4329472 8863403 12479045 2453620 1936273 1070847 1918472 2337232 3409243 1410778 7190571 1908761 3023933 909299 6143576 7763277 3584313 1384997 1263240 6350236 4210650 16832683 6305266 4465693 3233369 7621046 11090318 15246156 8448322 18350493 15937694 3270614 5583158 2342786 1487679 11710763 11679091 6100052 5331319 5689227 5580665 3007770 2075862 3596488 3104066 1284654 534491 1678139 9551704 705031 3082903 15988334 7824848 3111921 8048217 11853849 5869326 1516440 7935192 11033056 13203134 12445316 5049126 2751642 18529309 4789379 7249914 2634029 8802427 4147153 1510292 1107667 3299602 4302243 2432065 6948251 716161 1722358 735475
2-hydroxynervonate* 52619 46052 86902 57352 78783 53391 47466 39997 38238 72836 183583 102717 143255 128674 71854 56904 83470 56330 107683 89828 56802 83079 98102 86000 57925 96916 139764 57404 70229 79712 177343 81506 188015 107256 70658 49958 78918 54097 37186 74584 106607 90299 150469 101463 94691 55761 59317 49939 107650 79306 94471 44795 64683 102834 49667 82690 65556 45720 95835 49349 71714 53533 50819 41040 48896 98574 77511 96623 89299 60836 71702 184812 61285 68879 66099 69609 68179 37382 71250 66483 64465 42488 464985 78104 111348 1505948 1248083 2112009 1775055 1118284 1968946 663308 247712 1603958 853939 1298707 1303469 1442043 846539 911568 1316157 763135 801116 618891 1071433 701171 949266 660990 1223027 817087 520336 806483 665092 582461 926673 1756733 1478145 1698073 1728618 571319 1514149 1720206 824262 951372 1590596 1163533 1246883 1720308 1805269 510631 1303999 1036028 847476 1156645 797587 532984 625980 1054816 756276 1014468 590746 182821 762088 887830 635863 2499669 1278469 4882487 1368429 1561982 1260367 1299496 1131624 1504445 2680190 1507124 3848508 1605269 3819901 1497176 1823761 1497509 850728 1325052 1024994 973680 1010479 1124467 1820661 1388173 1495611 656400 667386 801822 546954
2-butenoylglycine 23733 20369 24436 22939 11988 20898 26553 62301 39633 40076 30706 21280 24925 47004 70923 32265 21581 36027 21901 15061 40107 52787 64532 21131 16202 35210 21182 13555 26887 16784 21910 51309 40157 125099 27065 19263 20880 33217 27741 59067 29937 18138 37034 35583 50826 31040 64837 15532 33064 24633 78733 29987 23201 95091 47168 33834 52701 47608 26678 61222 35939 37684 43813 22330 57855 14036 22751 16376 18165 25550 29772 76536 167878 160655 169495 234166 235393 146754 189361 224250 367253 80074 133124 92029 122755 425767 216166 231913 186606 428412 259709 80942 112515 69159 114442 140028 240317 106347 134126 78237 74535 146495 251422 346878 313623 305302 40856 460646 40377 140029 223432 372642 425359 274046 121031 132121 216152 178398 86088 98008 167491 95373 159596 98140 119633
hydroxy-CMPF* 104050 164573 525426 52235 59782 48194 268709 61949 274571 99668 301095 104922 323571 73402 729395 107890 36995 199369 30819 380064 72858 1270200 43046 94067 30986 86773 274559 122553 37922 160545 38112 435753 188718 164354 108625 80621 379723 511651 148865 64748 255082 43542 139119 46631 196994 33785 250335 61829 365049 114088 30957 78812 115630 588264 169336 317099 92269 104746 67356 282614 35152 1097944 486814 47969 42713 228535 122219 198979 115472 107334 73694 253026 48135 42147 143040 99663 327660 86916 574622 122786 40908 135099 231468 83542 64248 236739 138507 42675 151492 126000 84396 95859 173987 49191 108982 538782 84635 43041 51933 113715 3733442 333339 49343 89181 95660 175815 32689 107204 162119 64129 153049 884938 1224925 1776006 440035 1333224 9527763 2339006 605007 733376 247491 1158794 1272565 893371 1105630 4101425 795850 2722624 1194708 979205 502101 4894770 3828328 347653 7275785 926230 610122 2120026 1218118 7656032 937108 698862 4928592 406892 469191 395836 403192 308640 8268960 650803 489359 304862 629929 3182033 492452 659779 6676730 841676 1097568 485611 455233 4653831 8944200 2059308 518028 678409 1176021 1618726 812545 1468428 322235 373415 416245 589159 217576 6007479 6302743 248717 520287 5718964 1238998 1293882 8699878 19331297 598241 6683656 1519684 2235384 7755441 4455888 722529 1401304 759793 438609 1495157 916681 378666 686382 2503407 1983784
3-hydroxyoleate* 105050 95427 286683 80498 105838 153020 61177 318921 300163 87319 142416 481857 567002 659515 349281 559194 821089 707054 1038259 392871 295099 238300 195702 796392 1233664 1111304 866891 281538 224869 212606 1535006 406752 68644 64592 938628 108034 874221 324750 195488 237410 250416 128664 766738 173631 306726 369353 68206 224660 345639 2079996 298330 325049 380114 442210 457694 237070 449054 392641 1932441 1489100 947008 923597 338495 1312847 630419 962170 73763 775774 327687 818575 545660 1721007 248734 91816 71208 190150 37804 980576 200772 510692 367760 497134 1692204 159817 347887 440615 610586 399321 441259 884119 101389 783865 177622 954006 372915 1374718 414769 786854 1574096 302419 454343 1761057 492064 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
dodecenedioate (C12:1-DC)* 21339 26169 33911 34679 46652 30791 29974 22072 27326 24358 275677 49590 1925488 165071 56230 118393 38759 64159 75660 72754 126618 64305 428406 44775 33280 49948 35537 29512 474304 14338 130682 39992 52665 28700 37970 34116 15357 43551 34821 95483 604762 49584 35950 19494 48034 75520 39520 48582 53494 25244 117637 120224 76247 43552 49357 86157 45864 59230 41289 39022 32254 46164 20845 120037 79689 57690 92957 512635 88738 48897 67026 79205 34360 40817 48861 39748 182098 46477 72296 31787 3201671 69069 72001 115591 142985 117681 128227 219363 617597 178390 440819 134695 116044 278828 105700 113319 144346 236052 146078 166873 177884 83787 308490 69440 101421 184364 691585 243201 124744 258570 300618 222510 127780 194846 120867 55212 726153 202956 806667 115426 314917 608470 213391 414728 164712 118345 241469 177238 203270 267822 154054 133218 167089 102102 126191 164257 188935 169827 100921 181698 134876 87778 237040 182787 45232 230535 119099 461207 110336 221614 175629 459160 548510 325780 117138 848543 302647 157625 360319 211306 307824 85905 213933 131200 192370 370964 460900 176835 55072 170519 39088
hexadecenedioate (C16:1-DC)* 42967 73313 90117 90527 88954 81490 22366 80016 59189 51109 39871 51758 168131 117926 2027590 167323 51633 225936 31176 68796 89126 41612 24641 381018 39520 64335 153618 70510 43450 475616 43959 26457 152280 62963 65378 45792 77094 88022 70498 78391 90645 152403 74223 62811 35894 73569 286459 68810 103530 71936 68718 29349 33762 65262 63331 167071 73269 81335 80716 43534 90979 77045 53267 60433 76127 92536 48550 45050 80707 35242 74870 60681 123752 333972 60702 74836 43086 71540 28652 47850 71014 96105 53563 35662 4271567 86250 205147 997439 177112 1778037 427848 1030890 360263 121274 1136782 397965 281466 597743 287505 468915 842257 481255 154486 409199 1336769 281603 1029068 928916 645504 540709 748819 802086 316214 886294 549596 820927 227504 562582 569753 374609 595083 1050653 897611 247690 540266 778870 263885 1340275 601285 875998 523625 497968 530421 366473 444079 539137 559184 664590 260350 732109 1306817 847672 269154 873934 486030 514173 488742 477114 259281 811632 591698 347350 594854 446374 1078640 564437 511618 965448 658999 673810 523470 285145 628738 357862 819280 510176 685088 699142 354045 1383595 503461 656362 341707 642187 387996 600159
octadecenedioate (C18:1-DC) 431188 574079 863937 296813 453919 1354122 2453504 1140112 456615 2865012 337112 266339 1354940 153989 602195 64736 323198 715626 1061874 507851 2242677 1707619 15358732 1804567 667782 1626953 290632 412051 427469 954548 687398 310677 2941644 519106 929079 1807369 1489398 298455 664318 7066863 667119 97715 177069 473137 467078 1874838 216343 712412 899417 511988 300546 759237 3039593 1019765 152382 1676095 3881497 947354 1189560 671640 491629 1071484 2478078 916408 262553 1425370 673505 493581 565364 355255 599160 812581 207211 1678068 1085288 295914 1172511 1608069 854234 792404 265885 194954 748871 4022169 401860 776083 621706 532998 222749 159595 192850 850719 399692 422529 401274 758624 509551 373155 776721 529353 779031 926727 1136570 3605485 1076892 1312974 1093167 589971 808453 1149453 687201 554139 894586 410490 2073127 103190 820570 38745026 165069 1085539 3359164 12569179 2525428 8034592 3725287 21817129 2722150 1018071 11776598 3000339 2373329 5876501 4457726 5749235 13698478 11107362 3468441 3506154 18396519 2966737 7834063 4826988 9226364 3414353 8059002 6136822 3956626 6517639 5369438 6367541 2533206 8150481 8171297 4955585 6489582 10675169 9590475 2658047 7126475 8932867 3307738 8433768 20337618 9719125 1943685 2488412 6037816 3645317 3837456 5188158 4294984 5162955 5592809 6035133 9333333 8558597 2160231 10193329 5215202 6935983 3645770 4266164 3288878 13948503 8067231 3579824 8503032 12092048 6833417 5874162 5343751 9680861 5038385 17771939 3922947 3589220 5405426 3320159 20099155 4128971 6450438 20710907 3988773 10751453 9569459 8269264 4819540 9569833 3304595 4029375
octadecadienedioate (C18:2-DC)* 22368 70784 133406 65501 77179 128261 208807 44006 188028 415290 52788 29137 280729 49015 68168 115366 169935 71436 364244 238037 3404876 427320 134679 328355 44551 85619 93336 146546 94013 48476 682034 47241 104050 293783 208065 94951 94967 1232284 58144 24700 41402 182461 27935 97964 127285 51629 38086 67329 387325 175489 331242 215106 66632 154766 120314 78726 204797 393815 303693 39255 184339 77121 183204 106312 40354 101575 127114 12810 173390 301429 140198 235227 124417 50703 18564 119168 253072 75687 45610 45445 38405 25889 76116 51632 66274 89126 91655 23770 101857 122522 115270 142887 227222 708010 208803 88776 159195 135983 126252 78189 84111 72564 209983 46099 123480 35197 136993 8832378 145480 461209 2460873 461925 1441072 357261 2956483 544596 182485 3937212 837795 576396 821668 426727 2307217 974384 1300969 562593 648356 1787114 569004 1968769 782903 573649 631010 1813475 1199480 844058 1219697 1403545 2447185 729842 1189699 2613379 1898452 1486650 3106523 2501601 546368 1440331 1270458 590692 2270978 2582497 2127551 433639 302572 1036586 1090951 829706 1480742 643197 2552142 3091792 1408947 1864310 1572836 500243 1679831 156060 1749980 378732 1297134 358734 2360919 489914 2320301 1581247 1331797 1257836 916333 1665628 1308294 2572854 644871 674647 1151027 774887 5308329 1735972 789628 1017294 769866 2214298 2063525 2116207 541118 498638 759237 922528
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)** 1794369 2886012 987097 3169005 983335 1167588 529065 3071312 1683653 1172234 1826199 1638742 1682221 1026849 1987778 640622 1049642 957775 568006 1955133 668284 552280 565897 292569 454087 757326 482408 1131276 919047 1340767 1059129 1065798 705442 561028 606592 672922 325990 696995 247306 413633 1315105 247144 715987 449210 3068006 510541 2030398 1278536 2119991 1295427 861449 1181762 1352442 1158242 864766 1674866 2132014 832409 806996 722528 929221 1328287 1326609 906788 496260 462412 1459936 1050620 807356 1512079 656360 1395633 525214 628619 1151921 845357 1282792 220574 899694 916075 2924741 2288248 2163793 2229985 878050 1633784 972490 955169 766464 1235357 1618185 2423349 1360219 1835665 1589464 1239604 1034963 911479 1067328 1405306 1229114 652375 882045 901513 1179482 539003 802679 278643 1874789 785911 1309685 1009532 1009471 1008733 1048964 1102148 301651 1025924 313031 1090011 10072590 10039010 8358288 13457678 10497674 12313618 9168913 853754 22571973 10491429 21949584 9014959 13027211 19791210 10996340 9509115 16138410 16185249 10317791 13488104 12088700 17936241 11206122 10559431 11963304 11319961 7765813 22076225 9610431 9485858 7261250 4174964 16249246 11182183 14509516 7386342 8396559 8400829 11278940 13802396 18538543 9845128 3730783 6171510 12802170 6855646 16881267 6781815 13265934 8156601 12081545 18182912 12134600 10788892 8461666 13954732 1900581 12896868 5228543 6273310 6756419 15223968 3656901 13557799 11352963 15108290 17207092 8026269 14951223 9254981 8632598 15961990 12174621 4775415 10129664 20033709 27324345 11207758 16142862 12166532 16070310 7784684 14518612 12733217 6324811 12553400 4764533 9073760 8028205 10008022
glycine conjugate of C10H14O2 (1)* 58134 49011 70840 97332 33033 54348 47815 74250 37492 38227 36815 24190 73392 46507 50291 54293 51940 41741 138398 62228 67781 46512 39062 28834 36614 30503 60434 50048 44377 39792 72011 26293 88720 81346 66884 58417 36509 52660 76472 56669 55049 96783 68277 120248 61627 51339 42416 42241 41525 22407 20786 43997 30840 48035 32881 53856 62722 48388 57912 52991 50619 80998 98061 46495 58707 75054 66462 69869 43085 26855 604437 498022 336633 522649 520056 335804 579450 507256 220922 288261 450440 275421 793319 631927 523204 413235 310976 563164 282151 726591 556890 302564 666097 291242 431039 315639 1041994 961129 201035 329271 258345 611780 304718 191065 527758 431578 278325 610368 397813 505829 296443 564550 239843 235970 439366 490198 340908 755027 337113 589200 844405 505306 701530 353675 454798 139641 495798 278652 334600 149643 515457 181130 704067 730569 772964 1183615 246214 623093 624222 406113 400039 592001 418464 548776 607231 1715222 372208 413215 313606 590215 165000 651302 294723 1137772 729710 151874 322584 405872 290379
glutamine conjugate of C6H10O2 (2)* 171890 97183 74680 53256 191817 104160 156498 35733 1115417 44967 1376723 239560 78005 322896 65025 30789 368405 194411 438685 258070 668876 82459 48091 192811 69521 72167 111384 1164105 56244 169143 84814 277683 55703 116769 102604 26116 43724 126951 104913 312047 592188 397376 28955 46797 33464 262615 177279 52963 89870 75829 126934 475531 466181 508223 183491 249977 105658 23396 33253 149470 47764 420132 34540 106021 38441 21151 460378 197635 203286 249011 198974 659156 339891 524425 247741 309972 233040 45142 127774 239405 11446 314076 1176835 91377 5480214 156010 731613 377206 214166 253538 145920 64614 3820656 526501 569662 838628 681979 472132 137168 411819 94686 756903 203194 413415 282660 32062 182360 2729458 504863 425755 318726 205524 138224 217010 75940 180201 1677926 840770 1611168 106718 259964 1970768 1074137 100266 525332 46665 872129 173987 433923 471014 104776 139972 424843 355491 120483 148050 820308 683422 45018 136406 566595 209706 859424 348898 418261 412820 254482 400398 72150 161787 243811 2683679 1026284 3684936 298160 104142 938374 407371 463141 1832042 137141 177606 286650 144819 559842 721757 170250 1449309 62444 352253 134518 165457
tetradecadienoate (14:2)* 336908 226771 703940 1204720 345886 964275 479382 223884 555929 1060850 2188659 99176 629456 161645 234357 975588 245229 547135 2026870 1005161 3411571 1841331 6048111 2484958 1644140 2692351 1350301 1155170 1382057 3292069 1971955 2204928 3258838 1621687 928809 897676 1519545 1494939 1046968 3316945 155461 624591 1662327 592496 2838742 244223 538675 565259 226435 1085750 908157 1162959 569664 1303762 849565 446097 659877 1093900 430717 1278125 2691574 5212944 2042474 1199432 862490 1529248 1586895 2593103 2555554 2229427 2313504 1238639 4218082 2094710 527049 2350229 632604 2107519 1058003 1839143 71582 651344 597907 416114 150433 1136452 2033313 1265394 292480 396982 1134375 232857 1999304 783391 983737 526687 1409966 4311090 1191497 2731247 5678930 3069041 2764983 1840898 1334471 2217482 1412870 1655989 1474462 2548823 2330419 3277845 1531704 2297553 1067202 730608 10161892 482172 2097508 6164987 4242929 1912328 5375841 11400343 17455447 1392984 1000383 13834845 5070026 5843875 22577441 2435125 3032240 1811580 2780710 4322827 4242500 2055999 4457795 2319017 1538068 1983970 3919290 5908128 2835977 2402933 3665009 4068981 2061493 3836197 9671348 3967993 7504980 7070563 6398149 14876310 6666975 17231378 25248930 17768927 7869196 5947432 4281405 3323464 13593579 14001370 6901175 7157716 4467187 2957864 3632560 2797498 2336612 5427422 3770669 696162 3144512 7557451 3637530 5711013 12557528 9463654 6829961 3822736 17992244 4936624 3530300 9147808 13386588 13267561 9696979 6018048 3506208 18974050 8351120 10586813 5181444 5024893 2605720 2742623 1482516 6158901 2683611 3479177 8047469 1143019 1461477 4725743 2055897
dodecadienoate (12:2)* 197791 192463 552392 522116 203974 505679 278262 249090 311798 669736 816989 515188 405363 97291 159931 305820 202542 499133 1023128 431969 1074017 447657 1216823 623778 729693 711477 511123 502252 773387 1140516 845644 996438 706695 700390 363051 315504 307231 570993 527340 750742 158481 51927 380470 641097 152168 903787 148568 386933 512804 69890 430495 377186 722645 629795 458933 437907 276401 271034 429977 148683 482726 795165 1594032 691959 359538 458801 568541 517989 640104 897579 722338 923600 550770 1210029 829683 250503 771839 331873 608933 525206 595245 78928 258947 298872 285634 123778 423764 1145694 356089 111862 172037 548681 53213 791389 195765 234781 164568 475385 1431190 375582 1013961 1357166 700310 763489 598979 254686 803151 575813 655051 364792 870060 853771 986908 538235 663228 226483 363360 1201619 110118 692947 1560886 2357223 732682 2092978 3475839 8002636 582345 352437 5940617 2005916 1702596 6493695 1666012 1842683 734896 1856605 1512432 1375681 761085 1550322 1438685 376383 620576 1138594 3122936 1767537 1402484 1792757 3037428 918998 1816336 2545648 2160319 2303339 3262382 3331211 5108704 2864485 4111223 10375488 7942139 2396950 2657450 1166364 538055 3896342 5171155 3525027 2626287 2284391 1063105 922764 1571636 1436361 941704 1791507 172769 1356622 2793112 374024 1974988 4910361 3232361 5007651 1180826 7214078 2820525 1924746 3996171 5889335 5711327 3143898 2554062 1250903 8670603 3985520 5411295 1599376 1922356 523464 1321138 271884 1623696 1176556 1750060 3367833 239513 126522 1745581 405884
2-naphthol sulfate 64281 52708 32688 45103 70113 49351 106319 29614 37836 68747 41151 67825 23826 40919 56326 50942 63586 47036 74577 32803 29286 27137 36326 33515 30225 222447 26681 48587 45389 49902 21749 206997 53129 154441 63386 41329 40096 41233 742806 21416 1069402 766388 57266 568266 56978 1522065 521735 118124 252496 52038 937868 264896 263783 150826 271006 361217 1129147 179462 979395 197509 1645152 120516 2692273 222414 2238432 706264 3485164 210792 141408 124263 219112 109531 191255 48740 148403 1415587 532559 2027970 3581993 114712 113195 239421 473903 1489347 767830 214624 954970 351486 146042 317075 2390947 365142 1293937 536570 735564 240572 501842 260182 403987 579012 210640 83493 471873 204642 150589 773163 62920 278548 2206772 1890969 97290 417137 192783 221705 699238 643180 168029 2193645 325321 122387 272331 283447 254379 435690 516140
4-allylcatechol sulfate 55993 48295 41142 188724 133945 30220 32723 46365 115009 147226 385603 67633 56409 76793 41261 42288 184174 33604 45822 41816 48223 39931 102325 115444 51072 22812 51447 57938 57164 126418 62268 97659 37648 143322 21719 67456 652476 459155 383424 112496 235872 230073 55405 1182241 440663 555438 3084543 668792 1640802 710404 818929 145571 164242 195015 2778843 284638 577367 767562 434738 140935 112093 920626 439109 148589 255009 2022005 75577 1318582 1346740 113596 130717 45196 551167 341892 155361 553301 1750063 573403 222196 110701 1083889 399238 1628165 189365 221582 181967 881127 224738 111295 142465 86854 234667 422379 135838 234198 1852702 225562 632998 713297 1426587 481016 298480 646014 199501 213588 873064 615219 663151 602531 1523611 68750 1031794 231525 926068 162042 639275 2801760 352364 601055 202658 364422 353851 538402
citalopram propionate* 74689 415318
3-(methylthio)acetaminophen sulfate* 77193 122031 167087 71953 298519 1403049 127791 639291 30464 854921 178725 52573 589573 1268982 78927 4931580 126890 96458 11440895 1329300 144382 172754 4874129 728544 1940923 23173414
"2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*" 520942 420617 219341 378609 210081 249560 343896 455666 320461 247660 417807 345344 257268 268010 357969 247757 264806 230804 283901 370417 265530 282823 289274 359379 376955 221645 234725 258144 294024 487010 332847 295571 250935 206220 249979 239129 312385 179078 206743 266377 313570 140058 270490 220871 308843 312890 270658 234792 448844 438975 305793 382609 279726 239941 253985 257391 317492 391323 271571 303069 302470 352543 402877 395144 260647 251283 357882 241502 339338 349765 260426 358008 275114 303268 262319 279364 351740 321130 275939 404918 273213 325905 258452 304543 293604 260650 313074 315931 265084 285114 199842 357467 484088 341860 363920 243549 251470 299597 229729 296625 371809 289047 229584 254180 331160 372442 230473 362319 256150 275172 288056 340001 268414 257077 385272 271077 352537 300125 230056 227062 2309421 2985598 2143822 2576776 2086314 2014448 2579196 317459 3847871 2325491 3581353 1970329 2166115 2668747 3189751 2649682 2465912 2243379 3627460 2461251 2904763 4099288 2944095 3539943 2105486 3713133 2486893 3760686 2902621 2305122 2420950 2350094 3051554 1903704 1921826 1905791 2188903 2283429 2133074 2376129 1915089 2104896 2145159 3094130 2347840 2469478 2077309 1915085 2558025 1837608 2702411 2209221 3100211 2676161 2672791 3630210 933042 2374364 2354906 1878484 2581420 2213853 1569483 2292788 3642770 2532098 2183236 1658190 1961825 2323761 1599725 3782309 2984164 2555285 2468282 1752783 2633804 2214688 2317397 2722834 2780579 1729186 2856496 2314802 2469741 3353498 1233214 2040384 2682995 2495076
5-hydroxy-2-methylpyridine sulfate 90510 36986 78369 375856 36010 31440 18543 39775 27699 53203 92188 936464 147129 184316 30979 86085 160615 402782 945995 166752 35382 618999 135460 1040556 59761 75293 184680 92929 723845 758025 135388 57337 98665 230353 159315 63614 36496 95839 47331 32798 274101 498915 72929 357575 1136551 56433 150946 329776 1946866 138974 778036 53337 140325 71617 138642 563021 47834 326016 582023 90568 34891 5976546 1663698 244204 1469478 483005 337406 113579 281732 317661 848733 357101 2275570 66294 45274 412700
tetradecadienedioate (C14:2-DC)* 23184 30475 33292 126087 36978 40039 46240 134334 127430 1040161 182111 152930 43000 31186 68813 163260 91520 77340 323244 89167 46394 103988 61355 253261 106101 34302 67594 46866 32260 72149 32611 40670 37765 34534 161935 271470 40468 115432 35292 78655 113993 114980 48939 71048 49501 110282 138146 67010 67615 86195 70442 60207 32301 72963 19390 92629 46122 171351 131811 26198 93727 562803 110625 60754 118969 70969 50429 104576 69922 96402 35631 102407 25324 47341 962927 62432 147873 228903 98016 485801 280148 668659 872110 210481 404705 739655 252419 240693 151341 96696 489051 306556 77579 246624 108494 121377 218713 1182147 580447 233881 358247 261944 730391 331917 241314 314049 157068 1076446 326185 458203 1053716 686410 255757 245993 308961 544565 747993 370411 337819 176453 298865 333574 465648 497732 230375 256818 76941 406832 433071 209599 119618 780704 197547 723123 619135 838282 446631 538157 564749 593062 370267 377980 427786 474103 317206 1452234 238161 373282
pregnenetriol sulfate* 298631 225128 746606 131293 338157 107819 269509 393003 128002 321596 175394 316151 341236 373374 184059 277826 194057 28244 572393 83205 295963 77485 1187632 97368 97436 662187 497409 1442450 223542 564220 134632 446908 235814 463517 1058817 204520 228393 99903 577210 187110 128959 113384 393629 134635 431623 464220 931961 177585 177741 77979 132277 778869 148448 320222 286632 115521 260378 125858 126700 171291 191841 777315 411856 567885 616078 475712 246033 540074 1197629 565614 699763 686151 507196 1340667 1344465 209482 316909 86154 260288 243351 85089 297310 259558 44509 357675 398730 501939 274514 159778 242953 293553 87297 181167 58151 343744 234347 256121 161675 236762 714790 616499 286361 365435 383064 258253 231632 573495 576894 575057 850458 940266 773958 411841 524339 687310 253070 948138 378755 311407 1087447 1582914 2037965 1536637 46728 1855934 3721929 808837 2162767 382886 386933 1164224 925322 708696 5161008 1864534 3884653 2882967 1723694 1342913 4676010 2385885 4932164 2353398 3020670 4971509 2798758 1267959 416696 1550755 1516223 1826137 3443893 1885938 1365316 4431714 4186249 3620953 1255141 1203712 782640 1244582 1027809 5631089 3170131 3040578 1899948 3061613 2739497 1357673 3885113 3447590 4529449 518533 3746303 2576798 2182415 489029 3176895 702070 1043942 7034739 1675037 1988025 1796494 5522194 3738226 2440942 833044 325854 1224050 3888152 4941963 944458 4124330 3492773 3250386 2990892 102306 4619790 3755321 2723165 1752977 1324784 2281640 5472520 3611916
pregnenetriol disulfate* 284383 214018 420075 224053 430618 143172 123707 256448 832206 127580 478984 498976 353207 277131 262652 156606 138080 175288 33588 928918 63592 192241 62641 35230 1864359 74177 41417 919333 994813 2433255 429053 596094 160361 1887245 276114 454922 843292 209384 481883 124034 519494 243439 128007 100970 295618 158250 469997 528777 1361883 295281 397525 107214 144022 417930 133655 302262 239359 212937 483252 537242 127752 162719 199557 1333849 616229 502836 489478 402005 342144 300450 2035790 560942 471398 747749 614452 1368325 2800819 532511 528187 136328 141803 156303 280551 229481 54023 455721 59991 29643 1046168 281728 341528 638317 263655 179586 356729 45733 419601 54909 199466 263183 147967 148824 197191 539141 583069 679251 246143 531847 63809 527822 1473400 651521 528575 501909 1815639 699774 458045 546231 769974 166146 1332723 516640 790201 2876429 3145715 7546707 2256370 121900 3309537 4958613 1914995 4611647 998755 663840 2341269 1208402 886262 6951720 4173989 4338475 4280296 2573899 1369991 3453526 2872920 4748274 2783270 3337414 7979199 2941363 1645711 508406 2379159 1957603 3597267 3930955 5187058 3007383 7266011 9941204 5612787 2420471 3455394 856258 621485 1456868 4381911 2991501 4019981 2670147 3930368 3640802 2093707 3987068 3522506 4890874 619682 4020515 2781491 5303359 494036 5792526 616514 1106143 7078966 2399695 2546936 4368094 6292220 4654239 5042055 1094905 583874 1437351 4129985 4291552 1018168 5103190 5194126 4257330 4429404 168728 6902405 2925141 2053510 1661285 1631920 2576273 5769123 3832356
eicosenedioate (C20:1-DC)* 59598 180512 365664 38746 191575 585685 228374 90463 113166 86036 236717 162610 379092 37369 221635 29518 247522 96734 43330 219325 63275 332102 352971 84252 351325 256299 87175 251274 188010 379604 158817 250765 300330 103844 90831 45215 186980 64003 184437 186824 83755 92442 252322 99902 362878 375020 296091 370694 168849 312790 130541 109141 414543 138316 361726 238076 475158 284777 222422 276884 221294 162785 214430 180973 112875 270567 254807 332098 282899 153108 357844 265868 289983 357382 507007 127132 42462 303227 89691 205585 132859 354175 153695 302211 436171 394221 269771 169434 91302 215050 384823 70707 170506 106386 91113 143666 51909 132388 103328 45733 257384 210606 352813 111841 58617 254041 54369 224588 70506 265871 286027 298191 271036 153113 267113 46598 76762 134009 645458 1224007 2670094 1915059 3833925 1620350 2521389 1216397 457943 4208678 3150901 1051001 3439350 453531 2668626 2169924 1917507 715685 1897337 2599322 1317086 3813569 1785554 1453787 2436734 2620629 3678888 1723852 2260788 3557196 2108612 1572311 1699473 2569388 1461754 2333647 4271563 3703899 2621971 1990684 2418175 2052359 4968229 2243148 2132747 2221737 2721731 3953040 1720498 2278242 3413834 2811699 4674160 2022529 3714709 4910065 3629779 1077667 1911844 3417967 3469728 2680647 3039502 1704548 2808462 2595482 888642 2962453 1743289 4539234 2690890 1313319 2591802 3711259 1131098 2610011 2136920 5302485 2225301 2082716 1977679 2216803 2232835 3560911 2975902 2243510 3978428 1758299 2552454 2579966 2725717
metabolonic lactone sulfate 41324 87110 35941 110135 61423 24415 121425 45986 34301 41939 62420 19689 44553 95875 53357 59426 39947 88083 82614 64091 41576 56524 42982 55043 72318 58357 48368 124680 36122 49892 35288 77142 30487 51003 42659 74963 19342 65514 59527 78916 82323 39600 35357 62153 105470 59855 50240 44470 32110 88046 39608 63442 54383 33526 44059 60468 52433 65918 28021 34092 152754 294917 311140 490977 375712 212594 77250 66717 81174 288751 143226 552385 116612 210102 211636 221346 95119 381419 298159 323720 782393 447801 56505 535817 321585 417762 416474 635792 942758 121447 755921 373911 712100 695709 296369 576765 493220 881387 161306 549012 198700 183681 185612 379741 139946 212142 265626 504846 697572 391163 801192 108869 132468 226823 182020 775814 56875 454197 108838 225986 190621 521867 53168 115609 2550584 218774 208384 191126 218383 219398 182004 438136 420989 333694 1829978 112442 231552 244632 68183 1043624 191947 285397 219080 185351 1581901 96196 102292 365724 319949
vanillic acid glycine 121332 515906 30786 38415 174531 511596 148502 804508 29676 283376 341365 33781 23008 213870 860739 502332 39840 1262360 53616 34514 29059 226087 803369 54490 70552 38791 163293 286511 58168 125169 34317 156592 46709 155674 1429049 109396 516085 75318 191811 53640 561642 1116615 283994 152087 1074755 31787 1260962 35691 22618 114473 316233 108835 100594 1524829 93547 155530 28035 74780 112986 395197 51720 34088 90908 58477 96020 27457 877992 93221 89996 125852 33082 463876 27238 854330 124987 128336 92582 216501 83459 73361 1001358 152923 34767 36598 119631 77244 177864 428179 39019 193378 18836 52231 208997 235290 11188180 5307272 86373 299180 1025292 126455 1604002 504594 74912 831687
(2 or 3)-decenoate (10:1n7 or n8) 34257 152388 97369 97925 46581 44375 108618 245877 25265 81884 53606 48455 75908 61532 49943 183751 83499 253599 83044 153459 177569 172043 95390 112689 298944 183973 138614 164715 103157 65168 83574 120441 89649 218610 93640 158534 29420 168444 27424 155023 54113 56072 177428 100409 109843 58255 29100 100667 79891 37741 94682 163278 510436 116514 37850 80629 128432 124676 86945 119001 266858 166501 44345 272557 177770 42704 200400 30813 100458 68829 99828 44098 66457 58858 18732 65614 137722 55272 22404 75469 141034 41176 42855 29930 65849 387093 101393 232403 247323 306244 111006 155849 139018 131908 139727 110351 227784 191717 262441 102729 153105 53945 52435 257708 183634 454095 642640 176985 504458 854705 1903819 80457 72560 1684565 493053 457164 2055869 364126 284343 192628 351634 329795 262388 171324 281949 278191 103556 168345 811207 388894 271881 263989 729860 222440 231624 1157301 435794 787390 746810 568498 1439815 565966 1077673 3167937 1957250 500941 653472 269134 148579 956630 845730 772798 647218 432058 126391 203960 246340 183489 191136 149350 468572 746075 107001 506519 2152147 1196491 1228859 218375 2216711 390108 278022 1068719 1583407 1699347 1078337 833013 357842 2227194 986437 1163699 384381 436184 145371 257666 73482 576184 252621 193587 505479 77742 69067 288772
dibutyl sulfosuccinate 255565 1039896 226963 66711 82963 83002 70962 88475 127696 217513 235683 203551 86795 182072 74368 63975 77704 55483 38753 88213 55461 109983 79210 119396 73350 82430 74038 116806 77263 115707 179537 79318 78350 70463 69033 75656 43321 65373 82995 67677 285084 117529 319916 67232 246415 79248 69894 67694 129736 207436 203951 192089 239816 223450 74684 66734 80978 349878 95984 271013 76035 87222 85648 59716 59517 84668 84681 63247 132616 89739 107841 59395 80020 73822 73583 85131 90910 69218 63886 85699 264948 202151 235374 82604 183475 90651 129679 85330 81454 198945 134046 315883 205254 221552 75553 55442 81518 118433 82199 205483 68144 116114 82576 83623 71032 71923 81180 91151 81010 100769 98545 77930 83100 108379 143905 74962 66948 67050 182104 78443 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*" 301396 117642 134987 161862 57100 212254 385323 521712 223117 141474 130528 102107 49202 115137 159742 63650 30918 212085 194605 125103 767427 204940 153185 148718 112988 182901 335594 640434 276285 312835 140149 177149 174310 88252 192490 132628 115126 383014 255728 254551 123786 114933 503875 72794 87074 207504 111868 325787 118727 107102 123122 199871 135918 157821 353176 96705 128231 697714 515481 323950 78652 66894 121193 247457 299421 214732 193803 164699 65842 657556 264893 105041 305141 51859 49646 213157 228716 19025 77903 100205 387699 108833 21214 278202 117587 95540 270163 26424 122777 327501 116426 162645 488389 286595 396107 137213 492216 98932 179351 283094 90572 513525 281978 173699 178424 107515 85563 397523 71673 179917 970852 1987715 1302913 1842619 3510676 3463152 291581 314418 3551975 1165261 1435880 984808 1403515 1445900 1002336 847488 1120570 949056 1163823 772765 1377515 2428730 369391 1871300 1709521 1449402 957119 3561467 1401262 1063724 1440718 3790869 957988 706667 562626 653656 1945941 1113082 1950527 2119358 1466771 1033608 1904771 1374401 1303567 2450709 1441058 1192577 986398 1217561 1503695 3366507 979353 835732 1491031 1050059 273092 1658077 905352 498367 1425456 2871778 1687778 1840287 1565943 2030319 1627254 661911 1690803 1682692 3656946 3284426 1738082 821717 1872289 2844352 2252159 1150889 637761 619536 1351431 781535 2089349 2634916 1100972 2906622 947482 1199205 678045 932167
"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*" 106242 72442 181355 160547 127774 135292 96711 21256 87381 176548 169298 174533 51689 181460 71326 71374 96323 86506 140825 29098 132685 177781 40669 113936 120083 321625 34061 296800 137772 114177 199032 71714 140284 213905 187649 57314 50221 35668 91854 175757 162983 67932 81216 135190 107277 16661 204642 193463 110645 252206 226531 163289 218518 128365 73131 82700 248241 109167 99332 197640 186142 179330 93478 194882 75363 45526 90861 160199 29620 73593 67516 62305 87739 63852 80902 108212 57740 174615 44074 36631 70880 75310 74598 179447 90056 57051 35886 81463 359460 316984 198647 267261 295310 130753 126639 296144 46613 446915 125157 183662 57027 179176 125361 229745 52433 292468 1208143 1400231 899474 475689 305265 1602784 469550 925286 678358 1442047 571071 194395 935359 297692 621068 649256 341918 864676 614598 1131043 1294340 1192437 471059 1277899 1272259 1604071 1396040 1345314 546833 656107 166918 1849063 317260 919810 1578195 251904 1324257 600488 298382 1076852 354973 1448696 1385668 1079271 534930 1402530 917710 523658 665448 1527824 265005 1368585 1586007 733047 1147536 1941904 618419 1418674 1675616 1114776 655237 590787 1231351 1792702 1722359 1424653 805794 1746362 1910510 1566798 1132267 1132430 153488 1695856 1918222 1260692 1451302 2606528 416496 213609 1348765 393424
"3-bromo-5-chloro-2,6-dihydroxybenzoic acid*" 53744 52716 33719 38472 53086 24191 40047 61209 58118 27293 54939 75885 91909 66287 121428 109826 67233 34355 50791 31944 33219 63235 52649 18947 33437 64922 28755 53074 60176 41800 37194 51923 42784 27386 105269 45588 29136 32567 130750 27759 124912 92618 119820 51756 29587 40324 36000 32552 60141 80637 23942 46912 59247 62428 52868 30389 53868 55355 68660 44670 32676 94646 29399 25521 56472 45891 63437 51461 38497 73186 51675 30240 39405 61722 68391 49378 38382 45972 65752 56084 39986 155875 47821 6501235 1551411 1106710 4665705 1199730 2429193 1506498 128823 891597 872380 1395770 946762 713960 1618757 903987 802267 1063822 1612653 505407 1920267 908478 2133102 1466195 1845127 1192541 843453 944910 1150194 1250259 904692 1519525 2700194 2318829 1595391 752985 1136090 909658 635329 668489 1195662 764635 1388138 3485203 1477806 1062085 867696 1308696 890511 1201403 810830 760230 746567 1185133 957805 1154125 1148157 152570 1082908 851228 972403 992111 1717927 999618 1378509 1258082 1005043 1111360 623360 926905 1338062 842954 3173737 3430415 989312 1270050 1578621 1616221 1201368 1187850 1295441 930739 1419900 1279768 999130 1417338 1033496 518622 953169 1909994 1268095
"branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*" 260302 162232 929744 634625 198570 477870 560557 474016 144243 964926 2335489 314921 745356 116823 291454 898183 237613 763431 434497 923984 1527955 674935 2696105 637353 1111868 1278445 856384 825371 696927 1734332 1409597 2262556 1351583 936853 574246 517528 888824 525308 1394116 389315 48043 716378 1301794 357201 2285943 136157 763866 1141477 63354 602388 700787 1131427 950299 1451687 790828 229849 550673 253919 236288 420224 1201653 3765608 399013 571135 598300 463159 634910 642705 1393607 760991 913434 1030684 4482750 1284906 613216 2202463 240159 1586129 1081214 1074590 137137 1308885 203997 166475 320753 1060688 2635033 2019143 124349 110246 871969 222040 2156958 400721 482542 253101 967328 4917598 1012528 1689799 2551709 1343805 1759369 1105775 967402 924577 608916 733601 988330 1097169 1338356 2277587 1227075 1869241 377359 210621 3337797 90307 773280 3343411 3532678 1373332 3455771 8778620 15475697 590314 640209 9943688 3590512 2467594 14659935 2137474 2017635 801022 2707935 2139827 1971777 569852 2563405 1497246 814856 1297416 4598497 1721524 1002543 2452872 2564394 862620 8714733 2765653 5997216 3514632 4231409 10660294 3660161 7816462 21194967 10676112 3360048 3344212 879999 513280 10228647 6012283 6255959 2541952 2458443 1570876 1302587 1423072 1123310 1988306 1239105 306289 1340929 3122181 930214 3790699 8141071 6042242 4050075 1505420 13309389 2211609 2361863 5690925 8532046 11298015 6289912 1768118 1845291 14270238 6222178 5313280 1593301 4641498 682850 1196893 1655275 1643828 985733 3008907 514763 2145840
"cis-3,4-methyleneheptanoate" 92429 301657 127816 789801 88625 359808 130124 223081 166421 181408 124696 278909 453697 35748 334683 78961 116979 82255 292992 238910 298886 86537 248541 78822 87334 149904 66999 154512 444390 560423 122044 503037 446917 167056 106306 82973 82684 126188 271785 192768 157027 28841 109239 110087 131105 363803 298431 128615 167263 58892 109979 215655 168163 128682 251496 405466 134740 51632 287831 421133 237282 605343 606475 340458 68731 53226 326301 236597 224964 283358 171490 196408 169768 236409 351715 203524 470663 68325 255030 173678 648612 61617 31017 65638 245690 221160 389151 338706 92776 79380 184017 245324 104717 148465 299066 270905 244477 112692 151582 151619 545589 144965 199283 291660 329312 191600 288201 155547 169270 261411 452085 280758 379416 83606 367577 132656 117874 213731 410376 7357760 1589501 1074244 3025665 1904694 1168001 1210991 89190 5284891 817642 1576842 1218484 2393563 4079555 1479816 1516024 1812636 665141 874166 1439107 1682788 2221525 947843 1103682 2695259 1727600 2302416 2408991 3817461 879766 592478 816998 2572211 669415 1421030 2164404 1793441 713240 1620575 2522932 1827875 759548 2903232 1452307 1750998 959562 2930653 1541710 1139822 879273 1187608 2954867 1874110 1260932 2985339 2337192 580466 2362041 1955992 2238143 1957865 835512 786638 2161851 2561559 2149647 2029746 1458403 2053665 3020528 2046891 2306364 2920118 962457 2094969 2372522 4735544 1330788 1022668 645547 1330420 865618 2285416 1070820 1998722 1883883 410198 1326447 2295689 601636
4-chlorobenzoic acid 42612 35386 32901 27627 38133 37355 45527 51145 38104 22095 34854 50683 52286 47532 37197 44811 31237 44792 29942 29719 29202 37254 41877 56149 52135 38162 48113 34820 32850 28759 36065 36561 44679 29598 35070 59098 36996 50493 45844 30824 29588 33825 27217 30705 45912 56831 30281 34372 36510 31504 43691 28728 57835 45992 33111 45437 47741 37216 39766 36136 37473 57417 41738 37383 35558 54947 43477 34284 35897 56299 28990 107392 51103 54533 43740 36146 29884 21887 29754 50953 37725 51351 61939 50208 89625 43224 49331 45984 46933 50282 54356 37122 39468 48850 98568 38742 48206 69442 76050 44043 36048 46173 33636 33353 253151 194987 250027 199536 267055 230600 170922 186740 204566 286744 220561 183103 187393 185858 221401 217790 277818 186466 345106 254876 211372 242843 218571 210972 312619 185883 210613 211869 243390 222786 266672 172552 199592 169218 197721 278998 101898 260092 214673 185017 238116 227281 205816 575620 187165 278377 160546 221321 711814 202874 215100 174829 170284 201890 194427 328815 858726 265601 210684 206252 246389 202361 177819 542874 248703 221382 192309 230828 154773 186458 216857 212348 227116 175254 236296 413470 224175 191346 228245 246456 266022 164661 235255 196453 175763 179760 267317 158164 192979 264144
"2,4-di-tert-butylphenol" 9328701 3090145 3121531 2312756 1971342 3910137 2097759 3371450 2279482 4060895 3412099 1780413 2318110 3927532 5189495 3904160 2271488 2680860 2813860 3819409 8339653 4944023 4101405 6621827 2735224 6344344 4368208 4818339 3210444 3842623 2319651 5220553 3076570 5107000 3733863 3471695 2303169 2854270 2523231 4113054 6249778 2012459 3377970 3992242 3456944 7615895 6142310 3423852 14472701 4563264 4810256 6429180 5684070 4427841 5346666 3957554 2662034 2066667 4348961 1460722 3889420 7060749 4854338 5390170 4425051 5893512 8098346 5484765 8286224 9613898 4054902 14818408 5568296 5506504 4016661 5366335 4425436 2541860 7058851 3320213 5389013 4933293 6026377 2751987 2429336 3413626 2204936 5407808 2535337 5890556 982132 6646633 2213676 5104179 3512436 4222688 1240972 2181461 7398167 3327661 8056905 3837738 8439519 5681254 6815246 7477547 6600279 3731964 8419144 4087132 9928032 4728007 4370154 3357007 4006194 5095064 12028572 5392147 2066776 9799883 1655222 3534035 3111440 2663120 2743423 4031047 3884643 791411 2491067 4587005 1797475 4652983 2452683 3227011 2244893 3796171 1959788 1698380 1490199 1627316 3537764 3174726 2268217 3666524 1361360 2179647 2853561 2256383 1618734 2069811 8715813 7417434 10934085 5209025 4225241 8974103 7004032 6492795 8922447 8310024 8970423 11418035 4725605 9794084 7409838 6957937 5318541 2081511 10630858 5904591 5382449 4973964 4022998 4453986 4061150 4891310 1421617 3952843 3615123 5559858 7319047 6070172 7214523 7815229 11921168 5347847 15432844 5438967 9637148 11370946 7115117 9447550 9247816 15729461 6690555 7758149 4496623 6720861 6953430 6821072 6580373 7492601 5874289 7330241 7020351 6415606 4279436 3717605 7391316 5712216
"bilirubin degradation product, C17H18N2O4 (1)**" 84235 92044 63910 27319 35245 108860 65903 43085 42306 134552 93686 129873 197052 59005 124889 81903 70801 108699 252732 276463 85267 213289 45168 415665 110295 65603 83445 113675 68133 23917 59897 159813 77668 85416 271990 34480 103255 38207 43809 87378 29615 109457 149278 88749 53506 65050 90109 296154 122246 143195 163850 274695 251307 223047 166113 312311 72923 183466 536314 213799 314217 475277 155949 46149 433686 94813 139887 198097 78333 160717 93879 58386 91661 66468 47955 40418 98311 85755 79379 45949 18763 31655 134923 50459 83502 133447 154784 134140 846895 63127 125642 42393 83642 47281 101925 264732 193076 143800 98674 104909 59701 187111 103877 968521 429666 1105488 745711 548685 585346 679213 169891 1089026 860677 1343936 1127383 132849 568519 578890 369750 473598 590834 562773 451492 583472 303627 802985 926329 1486892 868642 947888 1543153 850205 971152 422352 353010 625226 843152 319729 381774 528405 496637 1162488 860190 1214436 479410 210639 368943 262085 1292414 740640 644747 1155017 1108218 771986 801474 2039644 1177828 1363705 886177 140432 728836 873884 336533 425306 549177 279169 458079 543507 1065459 1126570 823343 1203543 1655620 380498 464353 716415 511338 1189262 974165 1600597 939887 847111 574668 903781 1198123 1074585 693876 889845 262696 318224 307730 984939 602854
"bilirubin degradation product, C17H18N2O4 (2)**" 149167 149499 297577 55713 391858 105904 95498 342087 113036 127382 157965 108214 464208 110475 263562 158638 242433 101565 536248 400421 502487 936444 260650 440854 327569 300800 512064 975542 115173 1226984 160396 382182 849493 174461 1690452 487160 270142 307466 97409 439520 290548 88058 147575 114241 245249 602748 345642 325671 1073927 128669 385427 139754 200169 397056 293309 484274 578844 381171 252666 327413 372319 1291832 656572 587321 679619 1263909 1196010 855577 690938 1564478 309309 788224 2112043 869800 1310422 1917915 649024 187023 1771298 387415 548449 711641 308534 587644 360261 210736 325220 275965 232545 177258 400580 119864 348180 309987 200451 217572 129050 549085 154854 405967 533377 649506 511224 4389459 314078 521855 185433 334816 518465 439130 1164570 798380 607384 422518 421141 141898 255341 582111 452576 3586396 1726906 4228188 2886001 2248408 2556173 2759442 516275 4286280 3286774 4653872 4101994 517323 2277705 2475503 1590934 1988127 2064602 2284174 1923567 2365474 1352082 3344868 3761986 6100409 3591668 3694464 6687023 3214586 3746069 1499744 1360842 2237143 2865975 1182108 1380122 1927227 1812712 4344919 3016116 4420657 1801217 843315 1450982 963647 4449173 2519561 2231362 4524793 3972897 2650324 2867431 7699250 4205479 4988811 3125470 494163 2540886 3543333 1293683 1560108 2020269 1061392 1649492 1947986 3832969 3948772 2804785 4104046 5782450 1367258 1796774 2892636 1990401 4135318 3551161 5611087 3457946 3358317 2092825 3439864 4192500 4216074 2741491 3295841 1083789 1175161 1240787 4035682 2165375
"bilirubin degradation product, C17H18N2O4 (3)**" 136295 111077 280744 54669 317525 98806 89028 312759 92143 104589 149770 113228 398798 103577 235966 155310 200274 76341 464321 343298 513291 785880 262443 416795 305201 294527 448384 972391 105665 1189892 142253 350769 850064 200875 1582164 416173 267131 274457 96047 448567 269932 72488 151700 111485 228837 643109 318378 305105 1020455 142592 352395 130678 137843 390499 271566 479556 517603 301874 225404 320353 365466 1271473 682753 597696 595783 1065699 961064 805492 712082 1455649 301392 826505 2034907 937008 1265902 1646432 683283 167827 1671320 347253 558147 643169 303823 566371 319756 188764 271460 272397 176650 140119 373638 105973 342066 301118 184720 194590 100727 528750 168786 381210 538601 693471 492130 3735007 333708 614525 176673 351189 485530 455617 1136639 769140 567361 430093 371317 151154 270305 388213 485274 3785667 1710684 4310770 2964866 2283394 2868573 2884264 355026 3980673 3476918 5045380 4258960 466822 2329991 2380736 1589407 1907418 2165477 2217993 1852298 2737453 1512496 3417225 4531142 5463929 3796693 3856688 6859230 3362054 3905099 1622448 1411157 2453930 3069311 1136168 1505964 1984189 1972802 4765167 3332988 4795229 1976454 792420 1518054 1002362 4651280 2868301 2319659 4964631 4272048 2791994 3023369 7888790 4383402 5221104 3362204 418444 2595963 3716235 1334127 1633556 2111430 1087493 1682757 2246666 3812296 4171337 2867762 4546023 6583598 1414978 2223324 3107919 2202736 4060635 3610967 5893742 3667491 3522896 2196554 3636964 4223134 4853627 3127461 3501095 1188138 1039532 1177288 4308355 2379664
"bilirubin degradation product, C17H20N2O5 (1)**" 32814 22489 46708 45807 56295 40246 88001 89540 23686 82147 171954 41605 26506 39819 39555 37681 106971 50639 62310 224438 44869 26867 46069 30851 79545 84517 63879 21045 76108 201177 109488 78861 67414 194413 217109 166131 171039 441910 78672 152643 493309 143116 198764 317717 82462 38937 401717 66027 145304 185668 82848 201950 82017 47046 94896 68545 59249 37270 126922 75016 90363 47183 60704 29218 153906 90994 105330 163507 258812 188719 1596580 85193 173116 71024 100341 265705 132768 516649 265847 216076 167720 206839 28591 85290 62053 105613 1791948 771948 2228453 1157721 1120471 2063595 2121417 50906 3562671 1763171 1967435 1814539 197125 1355815 1757480 656799 1006360 857619 1638068 1865715 1694624 795393 2865025 2440157 7522956 2627757 2887741 5029339 2086192 2639355 161383 101624 207040 317695 105687 97866 141329 163142 539405 267477 689049 176843 84286 169869 61208 627892 271493 274298 525028 727630 328752 306096 1498041 670838 820438 313480 392274 623085 141920 284016 326535 196724 210447 329896 651940 992981 937463 786626 1157305 183865 380613 553890 418769 652176 786573 1206410 722885 750222 475405 792960 842900 1379796 719455 782690 191817 180878 273618 1396092 498635
"bilirubin degradation product, C17H20N2O5 (2)**" 39346 53219 37688 66397 36952 41755 65780 86623 44277 42264 59165 116207 123103 42471 132143 263078 61370 36172 61885 48943 32106 53937 165703 71188 93277 289659 73154 40203 74584 64728 114812 118888 89178 36913 74722 93665 270860 147056 104583 92545 264922 285400 252411 236174 575453 118100 237176 701261 208242 271635 437994 125039 61010 560240 94857 200270 277059 119871 273769 113927 72819 133431 107141 85391 57765 176832 33660 122803 127236 76000 85946 31399 230395 135274 130549 193307 354789 265272 2080865 114854 232072 116399 150796 352621 197738 675966 383792 287524 220124 263104 40495 113650 85261 178647 2368920 1078749 2955675 1545441 1456337 2553691 2634997 76263 4366251 2334012 2614555 2476675 235194 1679834 2158043 857586 1276543 1098960 2007781 2146728 2188484 1028579 3621098 3114239 9094005 3384982 3825808 6163081 2758326 3457077 236898 175909 349112 522154 137121 170827 237380 267023 809684 401499 987088 246427 94802 246394 99875 858511 408601 417810 768505 1031431 495302 454291 2052167 966030 1169677 496813 34302 582734 898143 215512 412029 498025 275089 304906 474719 895434 1314961 1174743 1182137 1583844 270775 541732 764763 580634 879503 1131814 1656729 1015597 1030316 710199 1120122 1253260 1912675 980614 1090808 279490 248225 389753 1837490 722724
X-07765 5211556 3072551 1829113 11770413 1889779 10217890 1938528 341824 37849 2512492 4581284 1018548 3783072 607836 1058906 490894 1562857 1149952 374023 2504291 1026972 365969 1041599 299969 3074179 200420 2158353 39223 2322318 2468562 732676 791896 96447 453577 2960709 1055048 930689 1314211 2965517 1168669 2219882 650494 4780777 1825045 200091 2977092 1100368 1295025 1160643 2617139 1975978 191835 3899964 5751073 902336 3735802 950380 5056956 4240204 2228891 1967600 83619 975159 2231529 2573676 1702262 5931864 119688 1096112 7955382 812506 485993 3835205 1134383 49478 204466 1256465 3196856 1406310 2644642 6372395 6970149 5204601 7800125 4093490 2637526 638154 3014396 5086225 1058711 554601 3021936 977042 315847 261015 3175095 1730280 974705 553452 45399 145393 4333589 600756 566492 2732765 134422 1653788 2786385 605642 805340 2575030 505899 124547 3488608 200267 3541645 22809003 12743732 924541 28801137 24792656 192111 12833024 4145171 49671683 11318335 547319 19080057 15043992 161121198 25221941 48670386 804222 2686921 26714897 42609553 27534090 24600224 5544241 9577654 25913681 20919956 10812047 36857257 22392197 39377494 7548837 151112 6497694 12736240 999946 15610930 2874458 10299959 42074517 5719525 17979153 13217773 8402223 8363901 8952910 762895 26217970 4607806 4417224 5509466 27683040 16916686 40634398 28233204 6175158 19894504 4854859 11172796 1856594 1315449 16972247 16210450 14320805 5763609 10150637 13476034 11440060 9385644 4660234 26186997 7362147 12871958 78830432 3992280 9522566 4997027 5392376 4393599 7384516 23085780 20435634 5030687 72894273 11021443 18518596 13056448 18498657 4929537 6792608 37306816
X-11299 833810 648940 49395 5322046 342420 258776 565561 146295 203806 141981 685716 243518 3305548 136908 68013 102396 580112 2556147 6102625 196656 173610 100299 606137 586597 657328 279583 547586 650709 353593 80829 216439 93851 112066 81385 1828575 79929 2548679 1154604 200142 2640669 2114824 129615 100534 119040 146649 754910 329271 712843 152819 328772 86388 33308 1770204 4963684 76364 141875 223615 1988014 403330 847769 832173 878388 830164 154776 276899 1165850 790322 234641 66460 128349 456571 3042956 872231 174734 81948 5480441 86317 114684 150956 297247 35946 1508570 117403 231067 1019403 189942 448267 131916 985911 395834 31862 1874969 213713 2810015 491314 658892 631588 230587 590877 1207403 3100826 810258 373944 102334 522945 34915 69570 328219 3124746 60168 16172550 679376 1942819 811187 4269291 4302495 8565608 1705137 5617645 20570777 15341987 1285383 3306682 633094 11899634 1573926 2871074 110243 6623198 12653567 4334021 18439335 11716931 12353569 3617391 4894077 17545315 144087 13952027 2592531 305929 6290096 5363298 769650 1523946 319690 10010695 15132009 3007654 5131049 3061442 30043237 31775001 6646625 2102085 983720 96973 6498519 3535176 3780165 22107571 1801976 1922475 6447992 13623472 13873903 47115112 385475 15862637 2853921 7117758 2335503 3779452 19804916 5406730 4022873 10122910 1245090 898255 534107 113226 9107883 19478189 5645672 5482283 1306628 7704791 11872124 6696334 2488391 3167353 1892294 3992541 3516382 9329928 18295663
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X-21796 30301 32157 51504 52539 40446 45924 38175 36893 56847 35559 52730 60742 36833 68689 37165 164767 34103 91452 34935 72033 38020 116825 171222 32917 58327 40204 48530 55750 31468 37127 46762 20939 75825 20907 37520 69655 27359 27411 38232 114220 251600 28298 22243 90298 103807 41594 45355 27392 92398 118486 48183 120475 107389 73113 56185 78858 42322 70650 282584 53990 64492 67830 44752 27800 113357 18590 32531 114086 45786 57895 28588 34178 34218 38846 221668 56758 422246 43598 55411 54747 61225 121900 61475 66051 57163 39768 105686 55308 40569 71136 69080 74386 45917 53745 184199 37222 334794 239134 402486 239347 170053 313086 163888 63746 632789 181358 223180 186845 64881 208525 176060 248331 228702 135316 153044 155927 205717 100855 173092 168657 1000911 126332 164191 235412 129755 135387 203011 100750 225846 1116905 114798 197794 187744 114441 200842 189032 192851 145491 129413 168587 111938 173197 197621 141632 120319 116179 139835 79847 187386 140444 165299 112017 47202 111714 125417 75848 306633 136833 139705 130698 209811 190667 195098 208012 174562 239735 142603 105342 85746 191129 741809 149300 263768 132899 139373 94760 175351 162673 127576 80725 113275 94890 74469 75660 140449 139006
X-22771 336162 317888 308648 317050 364041 280955 230657 268636 236722 279396 347128 226271 387880 320596 310444 314644 288669 346748 119815 359815 452937 455962 413439 327304 294920 378130 422274 517318 321327 608226 197144 399107 377652 422916 359438 329388 230195 269675 273361 360503 365419 125858 298040 309011 412023 385828 402682 402774 373440 305908 348956 380455 402557 414448 354666 358773 315465 269185 338284 365040 419702 417198 387323 418721 333892 393050 445393 332674 446646 543413 432033 430887 466922 356490 461566 362711 327664 182005 408427 213033 285167 311078 340572 324922 243777 418856 302227 368586 355620 407631 373796 306993 361160 496455 379174 305755 252878 473676 265078 525724 465380 485058 425358 424242 325335 464588 315664 443133 329494 522442 493722 323771 497682 380651 466868 200092 437736 140057 457469 35139 31059 37669 48307 47330 66755 56012 71033 45517 52709 38594 48521 41937 33963 45911 57182 50273 43147 39076 44024 54823 59008 56353 41633 31849 45944 46091 42405 41164 40166 47553 69300 42735 57938 52594 95402 71754 88870 63943 68983 81266 48635 36423
X-23984 276571 1170352 38208 94640 64191 214568 90258 900177 50130 742881 118439 112355 82144 1580605 43479 290648 35334 47516 31787 25603 28037 39456 18408 23159 84127 38258 42160 53868 102135 155414 88863 700302 32975 305837 366581 113699 139719 54401 66752 65522 278192 906184 387651 23686 26238 87120 22613 716750 92689 265028 170149 150269 86335 55075 68673 208726 116768 12848 76787 161913 75315 276059 25048 466830 404830 1886647 61644 9894715 30970 88928 1397482 107443 167258 1188955
X-24295 155025 68098 107451 58931 188839 49784 49979 66276 158267 70874 177231 113354 22048 58666 23939 83531 42974 21513 89589 22795 218157 110778 94196 37555 48858 132203 56979 244751 43124 88350 71431 121548 77738 54973 74036 81881 63292 114019 28793 110204 67690 114516 35832 56025 50399 70986 61815 195373 56145 81782 66775 146016 37161 132400 24759 33219 51483 82951 39349 75169 32424 37280 90403 62993 21780 76821 200086 123062 81238 175624 179760 32913 87654 92521 134624 297821 136281 29859 42858 40862 65756 51984 129293 37367 57489 38185 63948 106099 60147 32364 56307 106323 93239 28730 69571 28794 30510 96796 95417 75318 90597 165296 97095 18415 50570 550565 657288 295252 542225 389082 191596 244232 891297 486454 171296 830988 340394 620042 280512 673156 137119 1165287 467048 261494 333688 1355690 200679 1521989 230774 1521713 489642 1287972 306906 652136 643136 362218 461705 289786 153634 573370 374143 137633 268916 138404 232058 164759 311812 135266 367166 289990 584444 216832 339486 196759 321542 490984 211771 737404 619128 522550 136380 326677 326508 139262 191157 631091 201782 288351 539824 211967 380303 112229 249419 578942 215003 694377 364772 253789 217411 284144 314671 361793 162222 419956 786396 180204 1126469 458925 245627 640463 126799 149120 290686 981968
X-24307 1629621 1692734 1650436 95462 47275 53650 124311 215939 145048 1299227 1865711 1516407 51447 1201473 198515 45954 97436 127171 170398 199463 286850 128976 546955 57481 154900 81732 379216 207659 501837 497953 197092 126567 65160 75947 90963 178458 332170 79410 39277 1433106 556490 1951214 171895 1757571 48313 111383 146956 243658 1347533 1501548 1500441 1336447 1805449 225754 56494 187163 396552 125288 2224936 335615 123643 106870 250246 54646 159289 68885 52639 264761 403677 325762 136474 133095 84042 93538 104029 113422 225717 216356 162430 1633837 1445076 1675139 202244 1379564 68287 60042 177488 177061 1259752 1076440 2043085 1365892 1559832 216015 64636 110658 1050245 125423 1642557 109364 338520 268916 79090 74053 103460 80438 233287 266302 573931 266434 139668 143553 179568 218014 170863 64035 302005 903559 318387 131042 109990 452447 159946 834998 1112000 1334850 1693009 1230375 855359 1352151 7853582 155589 1336036 695357 1309384 1490036 1711312 1732165 2465317 1235600 1485683 1001512 5421370 1663780 693045 1153693 809989 859854 482367 1566891 1792260 9146643 903253 1557805 1449654 10144618 1355231 651499 1521000 1166826 2133105 1709973 1489646 1323517 487020 1802600 1859245 1433929 2319872 835076 4548054 3543999 1469051 1052028 426120 1108095 1025484 1385646 1489554 206526 1102606 201869 1329145 1536463 176870 1995505 692613 1690086 1370088 13909171 11984799 1569604 116064 341908 185112 1439763 1423774 2649477 1767007 1434093 1777377 1006665 1612840 1094592 876179 736502 1096889 507625
X-24577 33648700 25842212 19511282 27082452 25186098 14659326 10582988 25771756 20229485 17456930 12297351 17507592 18260636 17892818 8574453 16274362 29978118 39953212 23040327 25445795 16917265 13190975 31339902 17746465 23475133 22252284 15566854 20842310 18599846 15494974 18542529 25825970 27030555 25219679 24442800 20937697 622274 22570675 19799576 14643786 15243061 21249861 12880197 26384899 33374152 9446744 20427127 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
X-24581 4621733 2634450 1689846 5737516 4396330 2832309 3024524 2430519 5042727 3525420 3328826 4011016 3192227 3633543 1686136 2424840 6296531 3245579 4019131 6502290 3729637 2222182 7653771 2738624 4038467 3259220 5434898 4141627 2490390 6910453 1774572 7296390 3756947 3819158 3184943 5748249 148565 2817369 2799486 6230153 2936157 3343594 2805367 4723687 5096720 1750521 3140833 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
X-24582 1322699 684583 493123 1095706 434974 1926886 735196 399693 595968 829128 698893 209878 668179 580078 383079 169651 310245 1343583 1107536 1107234 588999 576712 348772 1435798 553962 1127117 784856 541481 964663 547052 442137 490332 1360782 1406255 1211119 1489788 876669 1185099 743171 780664 322857 682614 339654 1247661 2261868 254977 1186819 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
X-24637 21633 14896 693185 22124 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
X-24951 182486 172793 131460 110918 248930 528612 83173 136365 53560 157110 146585 196910 193212 57081 146581 71615 357460 96628 119827 148815 201276 180224 229021 181645 53449 293065 114229 341672 80702 269212 123626 345454 171840 89486 65766 49268 83574 303085 28281 269273 151682 163937 163812 333001 352125 227118 295361 185169 279330 106939 670993 26421 91590 81183 177663 160511 299728 177178 146503 75320 135280 135899 179272 48724 158225 230397 221215 281617 323396 644390 220205 275601 329958 229824 409033 169865 128144 149502 197468 125599 266386 234565 231725 221142 186132 245129 55204 185635 228220 294626 110770 163029 71823 98572 149609 94932 165337 405451 506170 246320 449892 198631 141515 231735 242794 268989 270342 192837 340697 71534 118054 264268 1887343 2207597 884232 885938 1997834 2604961 1656965 107809 1222159 1154818 2916696 5314495 892220 2007500 941595 1124132 1112045 2704396 827702 2233335 1298986 1631438 1497932 7379128 1388540 1548862 3372242 2950299 1272373 1473645 1808314 1949586 4310125 1123972 1611507 1743865 4574800 5222483 2588400 3045317 4422765 2557170 1975981 2153599 1220231 4915990 4939968 1193452 2460345 1421208 4154240 1476298 1483277 5046567 5653810 4531904 523029 1441780 3736967 4637481 2346764 1358393 2039770 3895798 3003091 872554 2995322 1072275 4852944 5109125 2029823 964965 2466468 677624 1373804 2315257 3006660 4108496 1171539 3709068 1009166 1619134 6555783 2508125 2525578 1402641 1062452 2126511 2822976 1188002
X-24953 40491 47317 23041 67988 107807 40255 24513 33062 37957 79349 85602 22693 32003 59689 23484 24514 32982 38378 27006 42079 40127 32436 42706 20000 34028 24417 37005 158032 19779 26231 28708 70191 46444 45248 31462 37510 90326 155413 92414 48030 39992 51948 12601 58366 14858 11814 39968 22633 21932 13222 23166 46671 36430 80185 69786 49060 70590 42196 26919 46632 76586 93891 27849 29061 72280 29084 26211 17747 40650 143813 26174 11022 21875 16518 37576 138191 17619 62340 31150 86664 24068 20601 30505 33584 65634 45008 105978 26620 28905 42918 11029 98784 1145195 1059221 108836 768391 140081 452587 949591 746483 309039 172954 235174 202533 816454 479064 1145758 608387 307400 528112 673591 398658 831907 986648 834771 950697 832867 908553 183400 330937 545801 220099 783227 183626 962198 887598 882541 800174 1037007 1162953 1036824 305863 644924 532781 457177 345068 543728 929877 668360 744667 1092806 311944 685657 1753436 1176994 677385 1013906 1378860 1299366 900242 578987 443426 371867 628213 390165 306416 556339 615500 664828 723903 469917 491526 451981 742856 931346 304756 710713 475419 640292 1491826 531642 824595 1059273 465623 493148 646596 512959
X-26111 963374 331636 1671346 126814 112170 180265 29286 142815 50018 489670 47564 527827 23458 32757 284610 473878 1227879 57649 29355 257947 166139 206268 442306 422199 285772 170183 390908 75699 73219 94139 133321 48372 471921 718522 286202 92548 710894 475223 53520 176246 103732 32703 340102 87701 508232 22433 477600 85067 387229 512857 153168 142064 641936 119932 137984 181132 444170 190528 75867 260361 308153 249873 133279 81486 58239 404485 1071292 325740 28778 23416 1493336 50496 80073 49404 15139 238304 46428 54985 164204 36401 214642 40993 175964 102992 431131 101885 722180 155710 1397983 142664 403257 206908 46912 403945 560192 321606 274289 142971 111284 164581 29881 114802 1266472 3740994 481542 573011 118280 631447 1195162 1197071 1395556 1171704 6521132 2201485 689874 512988 136374 6512859 1115317 1427042 52677 1737393 3097263 2138789 5715564 3424192 3129099 1400948 2025594 2273316 85240 5003075 536024 286058 2586006 2259812 1098808 489747 309255 2625715 6965416 833031 1881070 415197 4995720 10865783 1607922 1192120 710021 4466396 1629028 1319503 9833633 1239204 530418 2673358 3845515 4661013 6735403 209157 4035700 426055 5951227 898089 799247 4999895 1252593 1312827 5639615 800482 260288 149019 215119 2166760 6331142 1812615 1851815 1482871 1795864 1773548 1462930 592470 715296 1035343 1455658 1189919 3480722 4339987
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name SUPER_PATHWAY SUB_PATHWAY INCHIKEY SMILES CAS CHEMSPIDER HMDB KEGG PUBCHEM PLATFORM
"12,13-DiHOME" Lipid "Fatty Acid, Dihydroxy" CQSLTKIXAJTQGA-FLIBITNWSA-N CCCCCC(C(C/C=CCCCCCCCC(O)=O)O)O 263399-35-5 8412123 HMDB0004705 C14829 10236635 Neg
cholate Lipid Primary Bile Acid Metabolism BHQCQFFYRZLCQQ-OLRQUHAPSA-N O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](O)CC4C1 81-25-4 HMDB0000619 C00695 221493 Neg
hypoxanthine Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" FDGQSTZJBFJUBT-UHFFFAOYSA-N O=C1C(N=CN2)=C2N=CN1 68-94-0 768 HMDB0000157 C00262 "790,135,398,638" Neg
"9,10-DiHOME" Lipid "Fatty Acid, Dihydroxy" XEBKSQSGNGRGDW-YFHOEESVSA-N CCCCC/C=CCC(C(CCCCCCCC(O)=O)O)O 263399-34-4 8142232 HMDB0004704 C14828 9966640 Neg
linoleate (18:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) OYHQOLUKZRVURQ-HZJYTTRNSA-N OC(CCCCCCC/C=CC/C=CCCCCC)=O 60-33-3 4444105 "HMDB0006270,HMDB0000673" C01595 5280450 Neg
laurate (12:0) Lipid Medium Chain Fatty Acid POULHZVOKOAJMA-UHFFFAOYSA-N O=C(O)CCCCCCCCCCC 143-07-7 3756 HMDB0000638 C02679 3893 Neg
N-formylmethionine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" PYUSHNKNPOHWEZ-UHFFFAOYSA-N CSCCC(C(O)=O)NC=O 4289-98-9 388809 HMDB0001015 C03145 439750 Neg
arachidonate (20:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O 506-32-1 392692 HMDB0001043 C00219 444899 Neg
3-(4-hydroxyphenyl)lactate Amino Acid Tyrosine Metabolism JVGVDSSUAVXRDY-UHFFFAOYSA-N OC(C(O)=O)CC1=CC=C(O)C=C1 6482-98-0 9010 HMDB0000755 C03672 9378 Neg
deoxycholate Lipid Secondary Bile Acid Metabolism KXGVEGMKQFWNSR-OHAQSFBXSA-N CC12[C@@]([C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)([H])CC[C@]1([H])[C@]([H])(C)CCC(O)=O 83-44-3 389318 HMDB0000626 C04483 "222,528,440,355" Neg
glycocholate Lipid Primary Bile Acid Metabolism RFDAIACWWDREDC-FRVQLJSFSA-N O=C(CNC(CC[C@H]([C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]2([H])CC1)C)=O)O "475-31-0,863-57-0" 9734 HMDB0000138 C01921 10140 Neg
histidine Amino Acid Histidine Metabolism HNDVDQJCIGZPNO-UHFFFAOYSA-N NC(C(O)=O)CC1=CN=CN1 5934-29-2 752 HMDB0000177 C00135 6274 Neg
cortisol Lipid Corticosteroids JYGXADMDTFJGBT-VWUMJDOOSA-N O[C@@]1([C@@](CO)=O)[C@]2(C)[C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@@]3(C)CC4)([H])[C@@H](O)C2 50-23-7 HMDB0000063 C00735 5754 Neg
malate Energy TCA Cycle BJEPYKJPYRNKOW-UHFFFAOYSA-N OC(C(O)=O)CC(O)=O 6915-15-7 510 "HMDB0031518,HMDB0000156,HMDB0000744" "C00149,C00711,C00497" 525 Neg
palmitate (16:0) Lipid Long Chain Saturated Fatty Acid IPCSVZSSVZVIGE-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCC)=O 57-10-3 960 HMDB0000220 C00249 985 Neg
pelargonate (9:0) Lipid Medium Chain Fatty Acid FBUKVWPVBMHYJY-UHFFFAOYSA-N CCCCCCCCC(O)=O 112-05-0 4574394 HMDB0000847 C01601 8158 Neg
stearate (18:0) Lipid Long Chain Saturated Fatty Acid QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O 57-11-4 5091 HMDB0000827 C01530 5281 Neg
palmitoleate (16:1n7) Lipid Long Chain Monounsaturated Fatty Acid SECPZKHBENQXJG-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCC(O)=O 373-49-9 393216 HMDB0003229 C08362 445638 Neg
phytanate Xenobiotics Food Component/Plant RLCKHJSFHOZMDR-UHFFFAOYSA-N CC(CCCC(CCCC(CCCC(C)C)C)C)CC(O)=O 14721-66-5 10140204 HMDB0000801 C01607 26840 Neg
pristanate Lipid "Fatty Acid, Branched" PAHGJZDQXIOYTH-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O 1189-37-3 110458 HMDB0000795 123929 Neg
myristate (14:0) Lipid Long Chain Saturated Fatty Acid TUNFSRHWOTWDNC-UHFFFAOYSA-N OC(CCCCCCCCCCCCC)=O 544-63-8 10539 HMDB0000806 C06424 11005 Neg
uridine Nucleotide "Pyrimidine Metabolism, Uracil containing" DRTQHJPVMGBUCF-UHFFFAOYSA-N OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O 58-96-8 5807 HMDB0000296 C00299 6029 Neg
pseudouridine Nucleotide "Pyrimidine Metabolism, Uracil containing" PTJWIQPHWPFNBW-GBNDHIKLSA-N O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(C2=CNC(NC2=O)=O)[H] 1445-07-4 21403010 HMDB0000767 C02067 15047 Neg
caprate (10:0) Lipid Medium Chain Fatty Acid GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(O)=O 334-48-5 2863 HMDB0000511 C01571 2969 Neg
margarate (17:0) Lipid Long Chain Saturated Fatty Acid KEMQGTRYUADPNZ-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCC 506-12-7 10033 HMDB0002259 10465 Neg
nonadecanoate (19:0) Lipid Long Chain Saturated Fatty Acid ISYWECDDZWTKFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(O)=O 646-30-0 12071 HMDB0000772 C16535 12591 Neg
arachidate (20:0) Lipid Long Chain Saturated Fatty Acid VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)=O 506-30-9 10035 HMDB0002212 C06425 10467 Neg
heptanoate (7:0) Lipid Medium Chain Fatty Acid MNWFXJYAOYHMED-UHFFFAOYSA-N CCCCCCC(O)=O 111-14-8 7803 HMDB0000666 C17714 8094 Neg
caproate (6:0) Lipid Medium Chain Fatty Acid FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(O)=O 142-62-1 8552 HMDB0000535 C01585 8892 Neg
caprylate (8:0) Lipid Medium Chain Fatty Acid WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(O)=O 124-07-2 370 HMDB0000482 C06423 379 Neg
pentadecanoate (15:0) Lipid Long Chain Saturated Fatty Acid WQEPLUUGTLDZJY-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCC "10002-84-2,1002-84-2" 13249 HMDB0000826 C16537 13849 Neg
5-oxoproline Amino Acid Glutathione Metabolism ODHCTXKNWHHXJC-VKHMYHEASA-N O=C1CC[C@@H]([C@@](O)=O)N1 98-79-3 7127 HMDB0000267 "C02237,C01879" "4,396,857,405" Neg
pantothenate Cofactors and Vitamins Pantothenate and CoA Metabolism GHOKWGTUZJEAQD-ZETCQYMHSA-N O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO 137-08-6 6361 HMDB0000210 C00864 6613 Neg
erucate (22:1n9) Lipid Long Chain Monounsaturated Fatty Acid DPUOLQHDNGRHBS-KTKRTIGZSA-N OC(CCCCCCCCCCCC=C/CCCCCCCC)=O 112-86-7 7924 HMDB0002068 C08316 "82,165,281,116" Neg
vanillylmandelate (VMA) Amino Acid Tyrosine Metabolism CGQCWMIAEPEHNQ-UHFFFAOYSA-N OC(C(O)=O)C1=CC=C(O)C(OC)=C1 55-10-7 1207 HMDB0000291 C05584 1245 Neg
chenodeoxycholate Lipid Primary Bile Acid Metabolism RUDATBOHQWOJDD-LXEZOOAESA-N C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]1([H])CC[C@@]2(C(CCC(O)=O)C)[H] "474-25-9,474-24-9" HMDB0000518 C02528 10133 Neg
citrate Energy TCA Cycle KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(CC(CC(O)=O)(O)C(O)=O)=O 77-92-9 305 HMDB0000094 C00158 311 Neg
urate Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" LEHOTFFKMJEONL-UHFFFAOYSA-N O=C1NC(NC(NC2=O)=O)=C2N1 "120K5305,69-93-2" HMDB0000289 C00366 1175 Neg
butyrate/isobutyrate (4:0) Lipid Short Chain Fatty Acid FERIUCNNQQJTOY-UHFFFAOYSA-N OC(CCC)=O 109-92-6 259 HMDB0000039 C00246 264 Neg
dihomo-linoleate (20:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) XSXIVVZCUAHUJO-HZJYTTRNSA-N O=C(O)CCCCCCCCC/C=CC/C=CCCCCC 2091-39-6 4944228 HMDB0005060 C16525 6439848 Neg
2-hydroxystearate Lipid "Fatty Acid, Monohydroxy" KIHBGTRZFAVZRV-QGZVFWFLSA-N OC([C@H](O)CCCCCCCCCCCCCCCC)=O 629-22-1 62625 HMDB0062549 "C03042,C03045" "43,988,743,988,569,400" Neg
glycerol Lipid Glycerolipid Metabolism PEDCQBHIVMGVHV-UHFFFAOYSA-N OC(CO)CO 56-81-5 733 HMDB0000131 C00116 753 Neg
naproxen Xenobiotics "Drug - Analgesics, Anesthetics" CMWTZPSULFXXJA-VIFPVBQESA-N COC1=CC=C2C(C=CC([C@H](C)C(O)=O)=C2)=C1 22204-53-1 137720 HMDB0001923 C01517 156391 Neg
beta-hydroxyisovalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" AXFYFNCPONWUHW-UHFFFAOYSA-N CC(C)(O)CC(O)=O 625-08-1 62571 HMDB0000754 69362 Neg
ibuprofen Xenobiotics "Drug - Analgesics, Anesthetics" HEFNNWSXXWATRW-UHFFFAOYSA-N CC(C1=CC=C(CC(C)C)C=C1)C(O)=O 15687-27-1 3544 HMDB0001925 C01588 3672 Neg
palmitoyl ethanolamide Lipid Endocannabinoid HXYVTAGFYLMHSO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(NCCO)=O 544-31-0 4509 HMDB0002100 C16512 4671 Neg
glycochenodeoxycholate Lipid Primary Bile Acid Metabolism GHCZAUBVMUEKKP-AZDOMVTHSA-N O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@](CC[C@H]2[C@@]3([H])[C@H](O)C[C@@]4([H])C2(C)CC[C@@H](O)C4)(C)[C@]3([H])CC1 16564-43-5 HMDB0000637 C05466 12544 Neg
taurochenodeoxycholate Lipid Primary Bile Acid Metabolism BHTRKEVKTKCXOH-BJLOMENOSA-N C[C@@]12[C@@]([H])(CC[C@@]2([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[C@@]([C@@H](C[C@]3([H])C[C@H](O)CC4)O)([H])[C@]([C@]34C)([H])CC1 6009-98-9 343282 HMDB0000951 C05465 387316 Neg
taurocholate Lipid Primary Bile Acid Metabolism WBWWGRHZICKQGZ-HGVCTONRSA-N C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@]([C@H](O)C[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O 145-42-6 HMDB0000036 C05122 "667,546,783,527" Neg
2-hydroxyhippurate (salicylurate) Xenobiotics Benzoate Metabolism ONJSZLXSECQROL-UHFFFAOYSA-N O=C(C1=CC=CC=C1O)NCC(O)=O 487-54-7 9835 HMDB0000840 C07588 10253 Neg
3-(N-acetyl-cystein-S-yl) acetaminophen Xenobiotics "Drug - Analgesics, Anesthetics" DVPRQNKJGQEICH-JTQLQIEISA-N O=C(C)NC1=CC(SC[C@@H](C(O)=O)NC(C)=O)=C(O)C=C1 52372-86-8 75765 83967 Neg
4-acetaminophen sulfate Xenobiotics "Drug - Analgesics, Anesthetics" IGTYILLPRJOVFY-UHFFFAOYSA-N CC(NC1=CC=C(OS(=O)(O)=O)C=C1)=O "32113-41-0,10066-90-7" 75741 HMDB0059911 C06804 83939 Neg
eicosapentaenoate (EPA; 20:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) JAZBEHYOTPTENJ-JLNKQSITSA-N O=C(O)CCCC=C/C/C=CC/C=CC/C=CC/C=CCC "10-2005-9,10417-94-4" 393682 HMDB0001999 C06428 446284 Neg
benzoate Xenobiotics Benzoate Metabolism WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(C1=CC=CC=C1)=O 65-85-0 238 HMDB0001870 C00180 243 Neg
hippurate Xenobiotics Benzoate Metabolism QIAFMBKCNZACKA-UHFFFAOYSA-N O=C(C1=CC=CC=C1)NCC(O)=O 495-69-2 451 HMDB0000714 C01586 464 Neg
3-methyl-2-oxovalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" JVQYSWDUAOAHFM-UHFFFAOYSA-N CCC(C)C(C(O)=O)=O "51829-07-3,1460-34-0" 46 HMDB0000491 "C03465,C06008,C00671" "439,286,440,877" Neg
4-acetamidophenylglucuronide Xenobiotics "Drug - Analgesics, Anesthetics" IPROLSVTVHAQLE-UHFFFAOYSA-N OC1C(C(O)=O)OC(OC2=CC=C(NC(C)=O)C=C2)C(O)C1O 120595-80-4 3239926 HMDB0010316 "402,266,183,944" Neg
maltotriose Carbohydrate Glycogen Metabolism FYGDTMLNYKFZSV-DZOUCCHMSA-N O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O 1109-28-0 388669 HMDB0001262 C01835 439586 Neg
tartarate Xenobiotics Food Component/Plant FEWJPZIEWOKRBE-JCYAYHJZSA-N OC([C@H](O)[C@@H](O)C(O)=O)=O "87-69-4,6106-24-7" 852 "HMDB0000956,HMDB0062642" "C00552,C02107,C00898" "444,305,875" Neg
indolelactate Amino Acid Tryptophan Metabolism XGILAAMKEQUXLS-UHFFFAOYSA-N OC(C(O)=O)CC1=CNC2=C1C=CC=C2 832-97-3 83867 HMDB0000671 C02043 92904 Neg
3-indoxyl sulfate Amino Acid Tryptophan Metabolism BXFFHSIDQOFMLE-UHFFFAOYSA-N O=S(OC2=CNC1=CC=CC=C12)(O)=O 2642-37-7 9840 HMDB0000682 10258 Neg
4-methyl-2-oxopentanoate Amino Acid "Leucine, Isoleucine and Valine Metabolism" BKAJNAXTPSGJCU-UHFFFAOYSA-N CC(C)CC(C(O)=O)=O 816-66-0 69 HMDB0000695 C00233 70 Neg
"1,5-anhydroglucitol (1,5-AG)" Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" MPCAJMNYNOGXPB-SLPGGIOYSA-N O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O 154-58-5 HMDB0002712 C07326 64960 Neg
1-stearoyl-GPI (18:0) Lipid Lysophospholipid MXAFDFDAIFZFET-CLBYPKMISA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O 796963-93-4 21403067 HMDB0240261 "7,158,113,542,607,490" Neg
docosahexaenoate (DHA; 22:6n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) MBMBGCFOFBJSGT-KUBAVDMBSA-N CCC=C/CC=C/CC=C/C/C=CC/C=CC/C=CCCC(O)=O 6217-54-5 393183 HMDB0002183 C06429 445580 Neg
alpha-hydroxyisocaproate Amino Acid "Leucine, Isoleucine and Valine Metabolism" LVRFTAZAXQPQHI-UHFFFAOYSA-N OC(C(CC(C)C)O)=O 10303-64-7 75520 "HMDB0000665,HMDB00746,HMDB0000624" C03264 "8,369,792,779,439,960" Neg
isovalerate (i5:0) Amino Acid "Leucine, Isoleucine and Valine Metabolism" GWYFCOCPABKNJV-UHFFFAOYSA-N CC(C)CC(O)=O 503-74-2 10001 HMDB0000718 C08262 10430 Neg
2-hydroxyoctanoate Lipid "Fatty Acid, Monohydroxy" JKRDADVRIYVCCY-UHFFFAOYSA-N O=C(C(CCCCCC)O)O 617-73-2 84994 HMDB0002264 "9,418,069,950,135,310,000" Neg
3-hydroxyoctanoate Lipid "Fatty Acid, Monohydroxy" NDPLAKGOSZHTPH-UHFFFAOYSA-N OC(CC(O)=O)CCCCC 88930-08-9 24791 HMDB0001954 C20793 26613 Neg
phenyllactate (PLA) Amino Acid Phenylalanine Metabolism VOXXWSYKYCBWHO-UHFFFAOYSA-N OC(C(O)=O)CC1=CC=CC=C1 828-01-3 3715 "HMDB0000779,HMDB0000563" C05607 3848 Neg
dehydroepiandrosterone sulfate (DHEA-S) Lipid Androgenic Steroids CZWCKYRVOZZJNM-DYIPZHMLSA-N [H][C@@]1(CC[C@]2(C)[C@]3(CCC2=O)[H])[C@@]4(C)C(C[C@H](OS(=O)(O)=O)CC4)=CC[C@]13[H] 651-48-9 12074 HMDB0001032 C04555 12594 Neg
1-palmitoylglycerol (16:0) Lipid Monoacylglycerol QHZLMUACJMDIAE-UHFFFAOYSA-N O=C(CCCCCCCCCCCCCCC)OCC(O)CO 542-44-9 14201 HMDB0011564 14900 Neg
tartronate (hydroxymalonate) Xenobiotics Food Component/Plant ROBFUDYVXSDBQM-UHFFFAOYSA-N O=C(C(O)C(O)=O)O 80-69-3 44 HMDB0035227 C02287 45 Neg
oxalate (ethanedioate) Cofactors and Vitamins Ascorbate and Aldarate Metabolism MUBZPKHOEPUJKR-UHFFFAOYSA-N O=C(O)C(O)=O 144-62-7 946 HMDB0002329 C00209 971 Neg
saccharin Xenobiotics Food Component/Plant CVHZOJJKTDOEJC-UHFFFAOYSA-N O=S(C1=CC=CC=C1C2=O)(N2)=O 81-07-2 4959 HMDB0029723 C12283 5143 Neg
3-hydroxymyristate Lipid "Fatty Acid, Monohydroxy" ATRNZOYKSNPPBF-UHFFFAOYSA-N CCCCCCCCCCCC(O)CC(O)=O 3422-31-9 15252 HMDB0061656 16064 Neg
1-oleoylglycerol (18:1) Lipid Monoacylglycerol RZRNAYUHWVFMIP-KTKRTIGZSA-N O=C(OCC(O)CO)CCCCCCC/C=CCCCCCCCC 111-03-5 4446588 HMDB0011567 5283468 Neg
3-methyl-2-oxobutyrate Amino Acid "Leucine, Isoleucine and Valine Metabolism" QHKABHOOEWYVLI-UHFFFAOYSA-N OC(C(C(C)C)=O)=O 3715-29-5 48 HMDB0000019 C00141 49 Neg
2-oleoylglycerol (18:1) Lipid Monoacylglycerol UPWGQKDVAURUGE-KTKRTIGZSA-N O=C(OC(CO)CO)CCCCCCC/C=CCCCCCCCC 3443-84-3 4478086 HMDB0011537 5319879 Neg
2-linoleoylglycerol (18:2) Lipid Monoacylglycerol IEPGNWMPIFDNSD-HZJYTTRNSA-N O=C(OC(CO)CO)CCCCCCC/C=CC/C=CCCCCC 3443-82-1 4517636 HMDB0011538 5365676 Neg
3-hydroxydecanoate Lipid "Fatty Acid, Monohydroxy" FYSSBMZUBSBFJL-UHFFFAOYSA-N OC(CC(O)=O)CCCCCCC 5561-87-5 24790 HMDB0002203 26612 Neg
EDTA Xenobiotics Chemical KCXVZYZYPLLWCC-UHFFFAOYSA-N O=C(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)O 60-00-4 5826 HMDB0015109 C00284 6049 Neg
indoleacetate Amino Acid Tryptophan Metabolism SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(CC1=CNC2=C1C=CC=C2)=O 6505-45-9 780 HMDB0000197 C00954 802 Neg
1-linoleoylglycerol (18:2) Lipid Monoacylglycerol WECGLUPZRHILCT-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(OCC(O)CO)=O 2277-28-3 4446589 HMDB0011568 5283469 Neg
androsterone sulfate Lipid Androgenic Steroids ZMITXKRGXGRMKS-HLUDHZFRSA-N C[C@]1([C@](CC2)([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC1)C2=O 2479-86-9 19988780 HMDB0002759 159663 Neg
indolepropionate Amino Acid Tryptophan Metabolism GOLXRNDWAUTYKT-UHFFFAOYSA-N OC(CCC1=CNC2=C1C=CC=C2)=O 830-96-6 3613 HMDB0002302 3744 Neg
dodecanedioate (C12-DC) Lipid "Fatty Acid, Dicarboxylate" TVIDDXQYHWJXFK-UHFFFAOYSA-N OC(CCCCCCCCCCC(O)=O)=O 693-23-2 12213 HMDB0000623 C02678 12736 Neg
3-methylxanthine Xenobiotics Xanthine Metabolism GMSNIKWWOQHZGF-UHFFFAOYSA-N O=C1N(C)C2=C(N=CN2)C(N1)=O 1076-22-8 63805 HMDB0001886 C16357 70639 Neg
3-hydroxylaurate Lipid "Fatty Acid, Monohydroxy" MUCMKTPAZLSKTL-UHFFFAOYSA-N OC(CC(CCCCCCCCC)O)=O 53941-38-1 85026 HMDB0000387 94216 Neg
3-hydroxy-2-ethylpropionate Amino Acid "Leucine, Isoleucine and Valine Metabolism" ZMZQVAUJTDKQGE-UHFFFAOYSA-N O=C(O)C(CC)CO 4374-62-3 164207 HMDB0000396 188979 Neg
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) Lipid "Fatty Acid, Dicarboxylate" WMCQWXZMVIETAO-UHFFFAOYSA-N CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1 86879-39-2 110498 HMDB0061112 123979 Neg
docosapentaenoate (n3 DPA; 22:5n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) YUFFSWGQGVEMMI-JLNKQSITSA-N O=C(O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC 2234-74-4 "HMDB0006528,HMDB0001976" C16513 6441454 Neg
docosadienoate (22:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) HVGRZDASOHMCSK-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O 7370-49-2 4445934 HMDB0061714 C16533 5282807 Neg
adrenate (22:4n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) TWSWSIQAPQLDBP-CGRWFSSPSA-N O=C(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)O 2091-25-0 4445971 HMDB0002226 C16527 "52,828,445,497,181" Neg
10-undecenoate (11:1n1) Lipid Medium Chain Fatty Acid FRPZMMHWLSIFAZ-UHFFFAOYSA-N O=C(CCCCCCCCC=C)O[H] 1333-28-4 10771160 HMDB0033724 C13910 14891 Neg
myristoleate (14:1n5) Lipid Long Chain Monounsaturated Fatty Acid YWWVWXASSLXJHU-WAYWQWQTSA-N O=C(CCCCCCC/C=CCCCC)O 544-64-9 4444564 HMDB0002000 C08322 5281119 Neg
stearidonate (18:4n3) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) JIWBIWFOSCKQMA-LTKCOYKYSA-N CCC=C/CC=C/CC=C/CC=C/CCCCC(O)=O 111174-40-4 4471933 HMDB0006547 C16300 5312508 Neg
5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid IJBFSOLHRKELLR-FPLPWBNLSA-N CCCCCCC=C/CCCC(O)=O 2430-94-6 4471803 HMDB0000529 5312378 Neg
N-acetylthreonine Amino Acid "Glycine, Serine and Threonine Metabolism" PEDXUVCGOLSNLQ-UHFFFAOYSA-N CC(O)C(C(O)=O)NC(C)=O 17093-74-2 3841173 HMDB0062557 152204 Neg
10-nonadecenoate (19:1n9) Lipid Long Chain Monounsaturated Fatty Acid BBOWBNGUEWHNQZ-KTKRTIGZSA-N O=C(O)CCCCCCCC/C=CCCCCCCCC 73033-09-7 4471938 HMDB0013622 5312513 Neg
10-heptadecenoate (17:1n7) Lipid Long Chain Monounsaturated Fatty Acid GDTXICBNEOEPAZ-FPLPWBNLSA-N O=C(O)CCCCCCCC/C=CCCCCCC 29743-97-3 4471860 HMDB0060038 5312435 Neg
epiandrosterone sulfate Lipid Androgenic Steroids ZMITXKRGXGRMKS-FMLJXKFRSA-N O=C1CCC2C3CC[C@@]4([H])C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C 22229-22-7 21403101 HMDB0062657 C04555 9929317 Neg
p-cresol sulfate Xenobiotics Benzoate Metabolism WGNAKZGUSRVWRH-UHFFFAOYSA-N O=S(OC1=CC=C(C)C=C1)(O)=O 3233-57-7 3806480 HMDB0011635 4615423 Neg
salicyluric glucuronide* Xenobiotics "Drug - Analgesics, Anesthetics" OEPADIDIUZTYOX-UHFFFAOYSA-N OC1=CC=CC=C1C(NCC(OC2C(O)C(O)C(O)C(C(O)=O)O2)=O)=O 21403117 HMDB0240252 121596205 Neg
eicosenoate (20:1) Lipid Long Chain Monounsaturated Fatty Acid BITHHVVYSMSWAG-KTKRTIGZSA-N O=C(O)CCCCCCCCC/C=CCCCCCCCC 4445895 "HMDB0002231,HMDB0062436" C16526 "5,282,768,528,276,990,000" Neg
linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) DTOSIQBPPRVQHS-PDBXOOCHSA-N O=C(O)CCCCCCC/C=CC/C=CC/C=CCC 4444437 "HMDB0003073,HMDB0001388" "C06426,C06427" "52,809,335,280,934" Neg
aconitate [cis or trans] Energy TCA Cycle "HMDB0000958,HMDB000072" "C004174,C02341" "444,212,643,757" Neg
"1,7-dimethylurate" Xenobiotics Xanthine Metabolism NOFNCLGCUJJPKU-UHFFFAOYSA-N CN1C(NC(N2)=C(C1=O)N(C)C2=O)=O 33868-03-0 82720 HMDB0011103 C16356 91611 Neg
1-methylxanthine Xenobiotics Xanthine Metabolism MVOYJPOZRLFTCP-UHFFFAOYSA-N O=C(N1C)NC2=C(NC=N2)C1=O 6136-37-4 72464 HMDB0010738 C16358 80220 Neg
phenylacetylglutamine Peptide Acetylated Peptides JFLIEFSWGNOPJJ-JTQLQIEISA-N O=C(CC1=CC=CC=C1)N[C@@H](CCC(N)=O)C(O)=O 28047-15-6 270643 HMDB0006344 C04148 92258 Neg
4-hydroxyhippurate Xenobiotics Benzoate Metabolism ZMHLUFWWWPBTIU-UHFFFAOYSA-N O=C(NCC(O)=O)C1=CC=C(O)C=C1 2482-25-9 133104 HMDB0013678 151012 Neg
"5,6-dihydrouridine" Nucleotide "Pyrimidine Metabolism, Uracil containing" ZPTBLXKRQACLCR-XVFCMESISA-N OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O 5/4/27 85115 HMDB0000497 94312 Neg
1-arachidonylglycerol (20:4) Lipid Monoacylglycerol DCPCOKIYJYGMDN-DOFZRALJSA-N O=C(CCC/C=CC/C=CC/C=CC/C=CCCCCC)OCC(O)CO 35474-99-8 4445452 HMDB11578 C13857 "160,199,805,282,281" Neg
1-linolenoylglycerol (18:3) Lipid Monoacylglycerol XQBHBEXBUZDCRY-QNEBEIHSSA-N O=C(OCC(O)CO)CCCCC=C/CC=C/CC=C/CCCCC 124151-74-2 21403134 HMDB0011569 53480978 Neg
5-methyluridine (ribothymidine) Nucleotide "Pyrimidine Metabolism, Uracil containing" DWRXFEITVBNRMK-JXOAFFINSA-N O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O 1463-10-1 393058 HMDB0000884 445408 Neg
3-hydroxydodecanedioate* Lipid "Fatty Acid, Dicarboxylate" FYVQCLGZFXHEGL-UHFFFAOYSA-N O=C(O)CC(O)CCCCCCCCC(O)=O 34574-69-1 13628081 HMDB0000413 16663321 Neg
N1-methyl-2-pyridone-5-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism JLQSXXWTCJPCBC-UHFFFAOYSA-N O=C(C1=C([H])N(C(C([H])=C1[H])=O)C([H])([H])[H])N([H])[H] 701-44-0 62899 HMDB0004193 C05842 69698 Neg
phenol sulfate Amino Acid Tyrosine Metabolism CTYRPMDGLDAWRQ-UHFFFAOYSA-N OS(OC1=CC=CC=C1)(=O)=O 937-34-8 67018 HMDB0060015 C02180 74426 Neg
2-hydroxy-3-methylvalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" RILPIWOPNGRASR-UHFFFAOYSA-N O=C(C(C(CC)C)O)O 488-15-3 144317 HMDB0000317 164623 Neg
2-palmitoyl-GPC (16:0)* Lipid Lysophospholipid NEGQHKSYEYVFTD-HSZRJFAPSA-N OC[C@](OC(CCCCCCCCCCCCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O 21403165 HMDB0061702 15061532 Neg
2-hydroxypalmitate Lipid "Fatty Acid, Monohydroxy" JGHSBPIZNUXPLA-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCC 764-67-0 83805 HMDB0031057 "125,759,649,283,611,000,000" Neg
docosapentaenoate (n6 DPA; 22:5n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) AVKOENOBFIYBSA-WMPRHZDHSA-N OC(CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)=O 25182-74-5 4945614 HMDB0001976 C16513 6441454 Neg
isobutyrylglycine Amino Acid "Leucine, Isoleucine and Valine Metabolism" DCICDMMXFIELDF-UHFFFAOYSA-N O=C(O)CNC(C(C)C)=O 15926-18-8 9030891 HMDB0000730 10855600 Neg
catechol sulfate Xenobiotics Benzoate Metabolism MZPWKJZDOCIALD-UHFFFAOYSA-N O=S(OC1=C(O)C=CC=C1)(O)=O 4918-96-1 2341024 HMDB0059724 3083879 Neg
7alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) Lipid Sterol SATGKQGFUDXGAX-MYWFJNCASA-N O=C(C(CCC[C@H]([C@H]1CC[C@H]2[C@H]3[C@@H]([C@]4(C)C(C[C@H]3O)=CC(CC4)=O)CC[C@@]21C)C)C)O 115538-85-7 2338765 HMDB0012458 C17337 3081085 Neg
"3beta,7alpha-dihydroxy-5-cholestenoate" Lipid Sterol GYJSAWZGYQXRBS-GRJZKGIBSA-N O[C@H]1[C@@]([C@@](CC2)([H])[C@](CC[C@@H]3O)(C)C(C3)=C1)([H])[C@@]4([H])[C@@]2(C)[C@]([C@H](C)CCCC(C)C(O)=O)([H])CC4 115538-84-6 2338764 HMDB0012454 C17335 3081084 Neg
tetradecanedioate (C14-DC) Lipid "Fatty Acid, Dicarboxylate" HQHCYKULIHKCEB-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCC(O)=O 821-38-5 12630 HMDB0000872 13185 Neg
hexadecanedioate (C16-DC) Lipid "Fatty Acid, Dicarboxylate" QQHJDPROMQRDLA-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCC(O)=O 505-54-4 10027 HMDB0000672 C19615 10459 Neg
octadecanedioate (C18-DC) Lipid "Fatty Acid, Dicarboxylate" BNJOQKFENDDGSC-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCCC(O)=O 871-70-5 63283 HMDB0000782 70095 Neg
1-arachidonoyl-GPI (20:4)* Lipid Lysophospholipid LXUGKKVCSTYZFK-OSKOXSHBSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O HMDB0061690 121596217 Neg
1-palmitoyl-GPI (16:0) Lipid Lysophospholipid UOXRPRZMAROFPH-AQFLIPHUSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O HMDB0061695 71296207 Neg
glycolithocholate sulfate* Lipid Secondary Bile Acid Metabolism FHXBAFXQVZOILS-OETIFKLTSA-N C[C@]12[C@@]([C@@]([C@@](CC2)([H])[C@](CC3)(C)[C@@]4([H])C[C@@H]3OS(=O)(O)=O)(CC4)[H])([H])CC[C@]1([H])[C@H](C)CCC(NCC(O)=O)=O 15324-64-8 65188 HMDB0002639 C11301 72222 Neg
taurolithocholate 3-sulfate Lipid Secondary Bile Acid Metabolism HSNPMXROZIQAQD-VUIPEFFGSA-N C[C@@]([C@]([C@@](CC1)([H])[C@@]2([H])[C@](CC3)(C)[C@]1([H])C[C@@H]3OS(=O)(O)=O)(CC4)[H])(CC2)[C@]4([H])[C@H](C)CCC(NCCS(O)(=O)=O)=O 64936-83-0 389078 HMDB0002580 C03642 440071 Neg
dihomo-linolenate (20:3n3 or n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) AHANXAKGNAKFSK-PDBXOOCHSA-N CCC=C/CC=C/CC=C/CCCCCCCCCC(O)=O 17046-59-2 4471954 HMDB0002925 C03242 5280581 Neg
4-vinylphenol sulfate Xenobiotics Benzoate Metabolism IETVQHUKTKKBFF-UHFFFAOYSA-N O=S(OC1=CC=C(C=C)C=C1)(O)=O 2628-17-3 4932200 HMDB0062775 C05627 6426766 Neg
4-ethylphenylsulfate Xenobiotics Benzoate Metabolism DWZGLEPNCRFCEP-UHFFFAOYSA-N O=S(OC1=CC=C(CC)C=C1)(O)=O 123-07-9 HMDB0062551 C13637 20822574 Neg
thymol sulfate Xenobiotics Food Component/Plant NODSEPOUFZPJEQ-UHFFFAOYSA-N CC(C)C1=CC=C(C)C=C1OS(=O)(O)=O 89-83-8 10709958 HMDB0062720 C09908 12456386 Neg
1-oleoyl-GPI (18:1) Lipid Lysophospholipid UGDOFRYHDCDVHD-JCASDCETSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O HMDB0061693 86289645 Neg
1-linoleoyl-GPI (18:2)* Lipid Lysophospholipid SAHCQBPGXQFTRA-WNOZMNFTSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O HMDB0240597 11124828 Neg
desmethylnaproxen Xenobiotics "Drug - Analgesics, Anesthetics" XWJUDDGELKXYNO-QMMMGPOBSA-N OC1=CC=C2C(C=CC([C@H](C)C(O)=O)=C2)=C1 52079-10-4 18640362 HMDB0013989 162920 Neg
desmethylnaproxen sulfate Xenobiotics "Drug - Analgesics, Anesthetics" BNKMSCMOWGCUOF-QMMMGPOBSA-N C[C@H](C(O)=O)C1=CC2=CC=C(OS(=O)(O)=O)C=C2C=C1 160559 184679 Neg
2-hydroxyacetaminophen sulfate* Xenobiotics "Drug - Analgesics, Anesthetics" HRLQZTOIKWEZBN-UHFFFAOYSA-N CC(NC1=C(O)C=C(OS(=O)(O)=O)C=C1)=O 34448632 HMDB0062547 86290013 Neg
2-methoxyacetaminophen sulfate* Xenobiotics "Drug - Analgesics, Anesthetics" NZKKXAGORRATJB-UHFFFAOYSA-N CC(NC1=C(OC)C=C(OS(=O)(O)=O)C=C1)=O 34448633 HMDB0062550 86290014 Neg
2-methoxyacetaminophen glucuronide* Xenobiotics "Drug - Analgesics, Anesthetics" GDCCQRYSPGZVPX-UHFFFAOYSA-N CC(NC1=C(OC)C=C(OC2OC(C(O)=O)C(O)C(O)C2O)C=C1)=O 52083351 HMDB0240215 121596203 Neg
4-allylphenol sulfate Xenobiotics Food Component/Plant KFDHKOFCRYUXLA-UHFFFAOYSA-N C=CCC1=CC=C(OS(=O)(O)=O)C=C1 66633409 Neg
"5alpha-androstan-3beta,17beta-diol disulfate" Lipid Androgenic Steroids JHFAETDERBWUOO-ARKAXQQOSA-N C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)([H])C[C@@H](OS(=O)(O)=O)CC1 571-20-0 HMDB00493 C12525 90186325 Neg
"5alpha-pregnan-3beta,20alpha-diol disulfate" Lipid Progestin Steroids LSQGWMYMIHQKSA-VNCHAANSSA-N C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CCC4C(OS(=O)(O)=O)C)([H])C[C@@H](OS(=O)(O)=O)CC1 HMDB0094650 118703093 Neg
glycocholenate sulfate* Lipid Secondary Bile Acid Metabolism HCXZDHWUVRQLGC-UHFFFAOYSA-N O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCC(O)=O)=O)C)=C1)(O)=O Neg
taurocholenate sulfate* Lipid Secondary Bile Acid Metabolism OEDITLKCLMKBOM-UHFFFAOYSA-N O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCCS(=O)(O)=O)=O)C)=C1)(O)=O Neg
"androstenediol (3beta,17beta) disulfate (1)" Lipid Androgenic Steroids UWPTUYJASNIIJM-QJIZPQHZSA-N C[C@@]12C(CCC3C2CC[C@@]4(C)C3CC[C@@H]4OS(=O)(O)=O)=C[C@@H](OS(=O)(O)=O)CC1 HMDB0240313 C04295 87120982 Neg
pregnenediol disulfate (C21H34O8S2)* Lipid Pregnenolone Steroids RKYCGXFEFAPXIP-BWUXAKENSA-N C[C@@]12C(CCC3C2CC[C@@]4(C)C3CCC4C(OS(=O)(O)=O)C)=CC(OS(=O)(O)=O)CC1 Neg
"androstenediol (3beta,17beta) disulfate (2)" Lipid Androgenic Steroids UWPTUYJASNIIJM-QJIZPQHZSA-N C[C@]12C(CCC3C1CC[C@]4(C3CC[C@@H]4OS(=O)(O)=O)C)=C[C@H](CC2)OS(=O)(O)=O HMDB0240313 87120982 Neg
21-hydroxypregnenolone disulfate Lipid Pregnenolone Steroids CBOVWLYQUCVTFA-WGKOQXAXSA-N C[C@@]1([C@H]2[C@@](COS(=O)(O)=O)=O)[C@](CC2)([H])[C@@](CC=C3[C@@]4(CC[C@H](OS(=O)(O)=O)C3)C)([H])[C@@]4([H])CC1 1164-98-3 118625 134595 Neg
"5alpha-pregnan-3beta,20alpha-diol monosulfate (2)" Lipid Progestin Steroids ZIVKBPVUJZDVBI-MHACIFFSSA-N C[C@@]12[C@](CCC3C2CC[C@@]4(C)C3CCC4[C@](C)([H])O)([H])C[C@@H](OS(=O)(O)=O)CC1 Neg
"androstenediol (3alpha, 17alpha) monosulfate (3)" Lipid Androgenic Steroids VPDALJSLCNNODJ-IUIQAQCZSA-N O[C@@H]1CCC2C3CCC4=CC(OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C Neg
"androstenediol (3beta,17beta) monosulfate (1)" Lipid Androgenic Steroids VPDALJSLCNNODJ-QJIZPQHZSA-N O[C@H]1CCC2C3CCC4=C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C 521-17-5 HMDB0240429 "12,967,063,113,847,300" Neg
pregnenediol sulfate (C21H34O5S)* Lipid Pregnenolone Steroids MENQCIVHHONJLU-UHFFFAOYSA-N CC(C1CCC2C3CCC4CC(OS(O)(=O)=O)CCC4(C3CCC12C)C)=O 1247-64-9 13465233 HMDB0000774 C18044 105074 Neg
gamma-CEHC Cofactors and Vitamins Tocopherol Metabolism VMJQLPNCUPGMNQ-UHFFFAOYSA-N OC1=C(C)C(C)=C(OC(C)(CCC(O)=O)CC2)C2=C1 178167-75-4 117455 HMDB0001931 133098 Neg
N-acetyl-beta-alanine Nucleotide "Pyrimidine Metabolism, Uracil containing" LJLLAWRMBZNPMO-UHFFFAOYSA-N CC(NCCC(O)=O)=O 3025-95-4 68881 HMDB0061880 C01073 76406 Neg
16alpha-hydroxy DHEA 3-sulfate Lipid Androgenic Steroids ALBNSVAJDFJRKQ-UAFBDMIJSA-N O=C1[C@H](O)CC2C3CC=C4C[C@@H](OS(=O)(O)=O)CC[C@]4(C)C3CC[C@@]21C HMDB0062544 20848950 Neg
pregnenolone sulfate Lipid Pregnenolone Steroids DIJBBUIOWGGQOP-QGVNFLHTSA-N C[C@]12CC[C@H](OS(=O)(O)=O)CC1=CC[C@@]3([H])[C@]4([H])CC[C@H]([C@](C)=O)[C@](C)4CC[C@]23[H] 1247-64-9 94802 HMDB0000774 C18044 105074 Neg
13-HODE + 9-HODE Lipid "Fatty Acid, Monohydroxy" HNICUWMFWZBIFP-IRQZEAMPSA-N OC(CCCCCCC/C=CC=C[C@H](CCCCC)O)=O "HMDB0004670,HMDB0004667" "C14767,C14762" "53,128,305,282,945,100,000,000,000,000,000" Neg
tridecenedioate (C13:1-DC)* Lipid "Fatty Acid, Dicarboxylate" LGDMAFABHAIORE-DUXPYHPUSA-N O=C(O)CCCCCC/C=C/CCCC(O)=O Neg
(16 or 17)-methylstearate (a19:0 or i19:0) Lipid "Fatty Acid, Branched" YETXGSGCWODRAA-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCCC(C)C)=O 2724-59-6 2340933 HMDB0037397 3083779 Neg
ibuprofen acyl glucuronide Xenobiotics "Drug - Analgesics, Anesthetics" ABOLXXZAJIAUGR-JPMMFUSZSA-N CC(C)CC1=CC=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@](O)=O)O2)=O)C)C=C1 115075-59-7 143793 HMDB0010343 163959 Neg
sulfate* Xenobiotics Chemical QAOWNCQODCNURD-UHFFFAOYSA-N OS(O)(=O)=O 14808-79-8 1086 HMDB01448 C00059 5152822 Neg
pantoate Cofactors and Vitamins Pantothenate and CoA Metabolism OTOIIPJYVQJATP-BYPYZUCNSA-N OC([C@H](O)C(C)(C)CO)=O 470-29-1 388387 HMDB0240389 C00522 5289105 Neg
cis-4-decenoate (10:1n6)* Lipid Medium Chain Fatty Acid XKZKQTCECFWKBN-SREVYHEPSA-N OC(CCC=C/CCCCC)=O 505-90-8 4471776 HMDB0004980 5282726 Neg
celecoxib Xenobiotics "Drug - Analgesics, Anesthetics" RZEKVGVHFLEQIL-UHFFFAOYSA-N FC(F)(C1=NN(C(C=C2)=CC=C2S(=O)(N)=O)C(C3=CC=C(C)C=C3)=C1)F 169590-42-5 2562 HMDB0005014 "D00567,C07589" 2662 Neg
gabapentin Xenobiotics Drug - Neurological UGJMXCAKCUNAIE-UHFFFAOYSA-N NCC1(CCCCC1)CC(O)=O 60142-96-3 3328 HMDB0005015 D00332 3446 Neg
glycoursodeoxycholate Lipid Secondary Bile Acid Metabolism GHCZAUBVMUEKKP-XROMFQGDSA-N [H][C@]1([C@H](C)CCC(NCC(O)=O)=O)CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C 64480-66-6 19973534 HMDB0000708 12310288 Neg
(14 or 15)-methylpalmitate (a17:0 or i17:0) Lipid "Fatty Acid, Branched" IIUXHTGBZYEGHI-UHFFFAOYSA-N CC(CCCCCCCCCCCCCC(O)=O)C HMDB0061859 C16995 "818,117,903,417" Neg
eicosanedioate (C20-DC) Lipid "Fatty Acid, Dicarboxylate" JJOJFIHJIRWASH-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCCCCC(O)=O 2424-92-2 68030 75502 Neg
16-hydroxypalmitate Lipid "Fatty Acid, Monohydroxy" UGAGPNKCDRTDHP-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCCO)=O 506-13-8 10034 HMDB0006294 C18218 10466 Neg
2-O-methylascorbic acid Cofactors and Vitamins Ascorbate and Aldarate Metabolism RMHBODZVODTFAH-UHFFFAOYSA-N OC1=C(OC)C(C(C(CO)O)O1)=O 17860-87-6 90149 HMDB0240294 54726398 Neg
valylglycine Peptide Dipeptide IOUPEELXVYPCPG-UHFFFAOYSA-N O=C(C(C(C)C)N)NCC(O)=O 686-43-1 120256 HMDB0029127 136487 Neg
N-palmitoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) KVTFEOAKFFQCCX-UHFFFAOYSA-N O=C(CCCCCCCCCCCCCCC)NCC(O)=O 2441-41-0 133100 HMDB0013034 151008 Neg
2-stearoyl-GPE (18:0)* Lipid Lysophospholipid KIHAGWUUUHJRMS-JOCHJYFZSA-N OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[NH3+])([O-])=O 24769218 HMDB0011129 "9,065,845,353,480,660" Neg
2-hydroxydecanoate Lipid "Fatty Acid, Monohydroxy" GHPVDCPCKSNJDR-UHFFFAOYSA-N OC(C(O)=O)CCCCCCCC 5393-81-7 20195 HMDB0094656 21488 Neg
4-methylcatechol sulfate Xenobiotics Benzoate Metabolism NCOMUGOPQPRVSE-UHFFFAOYSA-N OC1=CC(C)=CC=C1OS(O)(=O)=O HMDB0240459 54104170 Neg
3-methyl catechol sulfate (1) Xenobiotics Benzoate Metabolism HFDKYCXWNHNKAF-UHFFFAOYSA-N OC1=C(C)C=CC=C1OS(O)(=O)=O 118431379 Neg
2-hydroxyibuprofen Xenobiotics "Drug - Analgesics, Anesthetics" UJHKVYPPCJBOSG-UHFFFAOYSA-N OC(C)(C)CC(C=C1)=CC=C1C(C(O)=O)C 51146-55-5 HMDB0060920 10443535 Neg
carboxyibuprofen Xenobiotics "Drug - Analgesics, Anesthetics" DIVLBIVDYADZPL-UHFFFAOYSA-N OC(C(CC1=CC=C(C(C(O)=O)C)C=C1)C)=O 15935-54-3 8619532 HMDB0060564 10444113 Neg
guaiacol sulfate Xenobiotics Benzoate Metabolism AQTYXAPIHMXAAV-UHFFFAOYSA-N COC1=C(OS(O)(=O)=O)C=CC=C1 21078 HMDB0060013 22473 Neg
2-aminophenol sulfate Xenobiotics Food Component/Plant VSTZVCJQGSLNLL-UHFFFAOYSA-N NC1=CC=CC=C1OS(O)(=O)=O 158022 HMDB0061116 181670 Neg
2-hydroxyphytanate* Lipid "Fatty Acid, Branched" CGKMKXBKVBXUGK-UHFFFAOYSA-N OC(C(O)=O)C(C)CCCC(C)CCCC(C)CCCC(C)C 14721-68-7 164249 HMDB0061666 189026 Neg
6-oxopiperidine-2-carboxylate Amino Acid Lysine Metabolism FZXCPFJMYOQZCA-UHFFFAOYSA-N OC(C1CCCC(N1)=O)=O 34622-39-4 2282737 HMDB0061705 3014237 Neg
O-sulfo-tyrosine Xenobiotics Chemical CIQHWLTYGMYQQR-QMMMGPOBSA-N OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O 448617 HMDB0155722 514186 Neg
1-oleoyl-GPG (18:1)* Lipid Lysophospholipid FQQQKGAFQIIGLQ-VYFUBJQISA-N O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC(O)CO)(O)=O 34999689 HMDB0240602 Neg
9-hydroxystearate Lipid "Fatty Acid, Monohydroxy" RKHXDCVAPIMDMG-UHFFFAOYSA-N OC(CCCCCCCC(O)=O)CCCCCCCCC 25498-28-6 7844595 HMDB0061661 9570127 Neg
N-formylphenylalanine Amino Acid Tyrosine Metabolism NSTPXGARCQOSAU-VIFPVBQESA-N OC([C@@H](NC=O)CC1=CC=CC=C1)=O 13200-85-6 663938 HMDB0240317 "7,592,567,064,571" Neg
4-hydroxychlorothalonil Xenobiotics Chemical MDQKYGOECVSPIW-UHFFFAOYSA-N ClC1=C(C#N)C(Cl)=C(Cl)C(O)=C1C#N 28343-61-5 31530 HMDB0240624 34217 Neg
3-hydroxypyridine sulfate Xenobiotics Chemical BDERIBJTVYFANV-UHFFFAOYSA-N O=S(OC1=CC=CN=C1)(O)=O 1955-23-3 16232314 Neg
methyl-4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism IBEAHXYYSZWGED-UHFFFAOYSA-N O=C(OC)C1=CC=C(OS(=O)(O)=O)C=C1 HMDB0041646 10657183 Neg
vanillic alcohol sulfate Amino Acid Tyrosine Metabolism LGXHPUANUXIBJQ-UHFFFAOYSA-N OCC1=CC(OC)=C(OS(O)(=O)=O)C=C1 754920-02-0 HMDB0041788 Neg
4-vinylguaiacol sulfate Xenobiotics Food Component/Plant FKCHAXAGQVCJPN-UHFFFAOYSA-N COC1=C(OS(O)(=O)=O)C=CC(C=C)=C1 HMDB0127980 53803570 Neg
eugenol sulfate Xenobiotics Food Component/Plant XWAZTQUZONPJEW-UHFFFAOYSA-N COC1=CC(CC=C)=CC=C1OS(=O)(O)=O 95480-60-7 157181 HMDB0135245 180632 Neg
6-hydroxyindole sulfate Xenobiotics Chemical QRHHXPIYYXPEMG-UHFFFAOYSA-N O=S(OC1=CC=C2C=CNC2=C1)(O)=O HMDB0000682 122198196 Neg
propyl 4-hydroxybenzoate sulfate Xenobiotics Benzoate Metabolism WEKBGFBWJOHXKR-UHFFFAOYSA-N CCCOC(C1=CC=C(OS(=O)(O)=O)C=C1)=O 162338-10-5 48063224 HMDB0135261 131838881 Neg
ethylparaben sulfate Xenobiotics Chemical LJXYMXIWXRFOHR-UHFFFAOYSA-N CCOC(C1=CC=C(OS(O)(=O)=O)C=C1)=O 162338-11-6 22908099 Neg
umbelliferone sulfate Xenobiotics Food Component/Plant LJOOSFYJELZGMR-UHFFFAOYSA-N O=C1C=CC2=CC=C(OS(=O)(O)=O)C=C2O1 69526-88-1 114800 HMDB0240565 129659 Neg
dopamine 3-O-sulfate Amino Acid Tyrosine Metabolism NZKRYJGNYPYXJZ-UHFFFAOYSA-N NCCC1=CC(OS(=O)(O)=O)=C(O)C=C1 108936 HMDB0006275 C13690 122136 Neg
3beta-hydroxy-5-cholestenoate Lipid Sterol WVXOMPRLWLXFAP-AMQKJUDNSA-N C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CC[C@H](O)C4)CCCC(C(O)=O)C 6561-58-6 HMDB0012453 C17333 165511 Neg
3-methoxycatechol sulfate (1) Xenobiotics Benzoate Metabolism NTXOJWKIHIOUQN-UHFFFAOYSA-N OC1=C(C=CC=C1OS(=O)(O)=O)OC 129892430 Neg
glycochenodeoxycholate 3-sulfate Lipid Primary Bile Acid Metabolism DKXXSIJHWWVNMO-ISIKUUMTSA-N OS(OC1C[C@]2([H])C(CC1)(C)[C@@H]3[C@@]([C@@](CC4)([H])[C@@](CC3)(C)[C@H]4[C@H](C)CCC(NCC(O)=O)=O)([H])[C@H](O)C2)(=O)=O "HMDB0002409,HMDB0002496,HMDB0002497" "211,169,172,112,500,000,000,000" Neg
glycodeoxycholate 3-sulfate Lipid Secondary Bile Acid Metabolism QJZCNFGUZPMYAX-WWZCPACMSA-N OS(OC1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])C[C@H](O)[C@@]4(C)[C@]3(CC[C@@H]4[C@H](C)CCC(NCC(O)=O)=O)[H])([H])C1)(=O)=O 101602538 Neg
"trans-3,4-methyleneheptanoate" Xenobiotics Food Component/Plant VFMNSFWBDMRNLJ-UHFFFAOYSA-N OC(CC1C(CCC)C1)=O Neg
oleate/vaccenate (18:1) Lipid Long Chain Monounsaturated Fatty Acid ZQPPMHVWECSIRJ-KTKRTIGZSA-N OC(CCCCCCC/C=CCCCCCCCC)=O "HMDB0003231,HMDB0000573,HMDB0240219,HMDB0000207" "C21944,C08367,C01712,C00712" "52,827,616,375,175,200,000,000,000" Neg
2-hydroxylaurate Lipid "Fatty Acid, Monohydroxy" YDZIJQXINJLRLL-UHFFFAOYSA-N OC(C(O)CCCCCCCCCC)=O 2984-55-6 88259 97783 Neg
amoxicillin Xenobiotics Drug - Antibiotic LSQZJLSUYDQPKJ-UHFFFAOYSA-N O=C1C(NC(C(N)C2=CC=C(O)C=C2)=O)C3N1C(C(O)=O)C(C)(C)S3 26787-78-0 2086 HMDB0015193 "DG00520,C06827,D00229" 33613 Neg
1-linoleoyl-GPG (18:2)* Lipid Lysophospholipid VEEHTGYBVMTAAF-RFFZIGDUSA-N [H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)(O)=O HMDB0240600 Neg
hexadecadienoate (16:2n6) Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) WPJGPAAPSBVXNU-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCC(O)=O 28290-73-5 13628094 HMDB0000477 13932172 Neg
2-hydroxynervonate* Lipid "Fatty Acid, Monohydroxy" UFOOFOUFKSIFCD-KTKRTIGZSA-N OC(C(O)=O)CCCCCCCCCCCC/C=CCCCCCCCC 4472208 5312783 Neg
2-butenoylglycine Lipid Fatty Acid Metabolism (Acyl Glycine) WWJXRJJBIVSSNF-NSCUHMNNSA-N OC(CN([H])C(/C=C/C)=O)=O 71428-89-2 4877902 6303498 Neg
hydroxy-CMPF* Lipid "Fatty Acid, Dicarboxylate" OZOJARPUDFLESM-UHFFFAOYSA-N CCC(O)C1=C(C)C(C(O)=O)=C(CCC(O)=O)O1 Neg
3-hydroxyoleate* Lipid "Fatty Acid, Monohydroxy" MFBDGGFIQVOLTJ-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCC(O)CC(O)=O Neg
dodecenedioate (C12:1-DC)* Lipid "Fatty Acid, Dicarboxylate" OHCMUMNQAHNIEP-HNQUOIGGSA-N OC(CCC/C=C/CCCCCC(O)=O)=O HMDB0000933 5283028 Neg
hexadecenedioate (C16:1-DC)* Lipid "Fatty Acid, Dicarboxylate" IWTMSCUHCJHPPR-ACCUITESSA-N O=C(O)CCCCCCCCCCCC/C=C/C(O)=O Neg
octadecenedioate (C18:1-DC) Lipid "Fatty Acid, Dicarboxylate" YDPSQMGOAILWPE-FYWRMAATSA-N O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O 9543674 Neg
octadecadienedioate (C18:2-DC)* Lipid "Fatty Acid, Dicarboxylate" ZKQNWTGXRAIVGG-PXELCPQFSA-N O=C(O)CCCCCCCCCCCC/C=C/C=C/C(O)=O Neg
3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)** Lipid "Fatty Acid, Dicarboxylate" RIJDKRLRDVBUHJ-UHFFFAOYSA-N OC(C1=C(CCC(O)=O)OC(CCCCC)=C1C)=O 168762 HMDB0061643 194501 Neg
glycine conjugate of C10H14O2 (1)* Partially Characterized Molecules Partially Characterized Molecules Neg
glutamine conjugate of C6H10O2 (2)* Partially Characterized Molecules Partially Characterized Molecules Neg
tetradecadienoate (14:2)* Lipid Long Chain Polyunsaturated Fatty Acid (n3 and n6) HXHZGHRLVRFQDR-HZJYTTRNSA-N OC(CCC/C=CC/C=CCCCCC)=O 39039-37-7 4471834 HMDB0000560 5312409 Neg
dodecadienoate (12:2)* Lipid "Fatty Acid, Dicarboxylate" QHRHXXRXWDTFLI-HZJYTTRNSA-N CCCCC/C=CC/C=CCC(O)=O 25480 Neg
2-naphthol sulfate Xenobiotics Chemical HXEZIDSFDHEIIQ-UHFFFAOYSA-N O=S(OC1=CC=C(C=CC=C2)C2=C1)(O)=O 67020 74428 Neg
4-allylcatechol sulfate Xenobiotics Benzoate Metabolism USWXDXYEVISELK-UHFFFAOYSA-N OS(OC1=CC=C(CC=C)C=C1O)(=O)=O Neg
citalopram propionate* Xenobiotics Drug - Psychoactive JSYNRZJODZWUKX-UHFFFAOYSA-N FC1=CC=C(C=C1)C2(CCC(O)=O)OCC3=C2C=CC(C#N)=C3 8578612 HMDB60463 C16610 10403174 Neg
3-(methylthio)acetaminophen sulfate* Xenobiotics "Drug - Analgesics, Anesthetics" VOXWKXZBPMQUJH-UHFFFAOYSA-N CSC1=CC(NC(C)=O)=CC=C1OS(O)(=O)=O Neg
"2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*" Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" XMZBEAXQGSBWLG-NSCUHMNNSA-N OC(C(O)=O)C(O)/C=C/SC HMDB0240388 Neg
5-hydroxy-2-methylpyridine sulfate Xenobiotics Chemical UAQAOMYUJQVGMD-UHFFFAOYSA-N CC1=NC=C(OS(=O)(O)=O)C=C1 Neg
tetradecadienedioate (C14:2-DC)* Lipid "Fatty Acid, Dicarboxylate" MUFSRLVOUKHPIZ-OVYZBVKCSA-N O=C(O)CCC/C=CC/C=CCCCCC(O)=O 86018718 Neg
pregnenetriol sulfate* Lipid Pregnenolone Steroids HIYOTPJZDPVBTL-HXOPQMAFSA-N O[C@H]1C2=C[C@@H](OS(=O)(O)=O)CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](O)C)C3C1 129671303 Neg
pregnenetriol disulfate* Lipid Pregnenolone Steroids KANYWSIUKWPEOE-HXOPQMAFSA-N C[C@]12CC[C@H](OS(=O)(O)=O)C=C1[C@H](OS(=O)(O)=O)CC3C2CC[C@@]4(C)C3CCC4[C@H](O)C Neg
eicosenedioate (C20:1-DC)* Lipid "Fatty Acid, Dicarboxylate" NZLFRLCYQVOISV-IWQZZHSRSA-N OC(CCCCCCCCC/C=CCCCCCCCC(O)=O)=O Neg
metabolonic lactone sulfate Partially Characterized Molecules Partially Characterized Molecules IJIWKJRHDDIJKI-MVCMDAJNSA-N CC1(C)C(OS(O)(=O)=O)CCC2(C)C1CC[C@]3(C)[C@H]2CC[C@@H]3C4(C)OC(CC4)=O Neg
vanillic acid glycine Xenobiotics Food Component/Plant LOODYTDRRBLQNH-UHFFFAOYSA-N OC1=CC=C(C=C1OC)C(NCC(O)=O)=O 2340857 HMDB0060026 3083688 Neg
(2 or 3)-decenoate (10:1n7 or n8) Lipid Medium Chain Fatty Acid WXBXVVIUZANZAU-CMDGGOBGSA-N CCCCCCC/C=C/C(O)=O Neg
dibutyl sulfosuccinate Xenobiotics Chemical YPDHMBTYUUZFOA-UHFFFAOYSA-N CCCCOC(CC(S(=O)(O)=O)C(OCCCC)=O)=O 5144-51-4 375186 423891 Neg
"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*" Partially Characterized Molecules Partially Characterized Molecules NIFITBVFNGQSNA-SOFGYWHQSA-N CC(C)CCCC/C=C/C(O)=O Neg
"branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (2)*" Partially Characterized Molecules Partially Characterized Molecules NIFITBVFNGQSNA-SOFGYWHQSA-N CC(C)CCCC/C=C/C(O)=O Neg
"3-bromo-5-chloro-2,6-dihydroxybenzoic acid*" Xenobiotics Chemical AJSVSHDVMDXRFN-UHFFFAOYSA-N OC(C1=C(O)C(Cl)=CC(Br)=C1O)=O 134581543 Neg
"branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*" Partially Characterized Molecules Partially Characterized Molecules FQSFPMAZIOPKLO-JXMROGBWSA-N OC(/C=C/CCCC(C)CCCC)=O Neg
"cis-3,4-methyleneheptanoate" Lipid "Fatty Acid, Branched" VFMNSFWBDMRNLJ-BQBZGAKWSA-N O=C(C[C@@]1([H])[C@@](C1)([H])CCC)O Neg
4-chlorobenzoic acid Xenobiotics Chemical XRHGYUZYPHTUJZ-UHFFFAOYSA-N O=C(O)C1=CC=C(Cl)C=C1 74-11-3 C02370 6318 Neg
"2,4-di-tert-butylphenol" Xenobiotics Chemical ICKWICRCANNIBI-UHFFFAOYSA-N CC(C)(c1cc(C(C)(C)C)c(O)cc1)C 96-76-4 Neg
"bilirubin degradation product, C17H18N2O4 (1)**" Partially Characterized Molecules Partially Characterized Molecules Neg
"bilirubin degradation product, C17H18N2O4 (2)**" Partially Characterized Molecules Partially Characterized Molecules Neg
"bilirubin degradation product, C17H18N2O4 (3)**" Partially Characterized Molecules Partially Characterized Molecules Neg
"bilirubin degradation product, C17H20N2O5 (1)**" Partially Characterized Molecules Partially Characterized Molecules Neg
"bilirubin degradation product, C17H20N2O5 (2)**" Partially Characterized Molecules Partially Characterized Molecules Neg
X-07765 Neg
X-11299 Neg
X-11308 Neg
X-11315 Neg
X-11372 Neg
X-11378 Neg
X-11381 Neg
X-11407 Neg
X-11444 Neg
X-11470 Neg
X-11478 Neg
X-11483 Neg
X-11843 Neg
X-11847 Neg
X-11852 Neg
X-11880 Neg
X-12026 Neg
X-12844 Neg
X-12847 Neg
X-12849 Neg
X-12851 Neg
X-13007 Neg
X-13728 Neg
X-14939 Neg
X-15245 Neg
X-15486 Neg
X-16124 Neg
X-16576 Neg
X-16935 Neg
X-16964 Neg
X-17010 Neg
X-17146 Neg
X-17653 Neg
X-17654 Neg
X-18779 Neg
X-18899 Neg
X-18913 Neg
X-18921 Neg
X-19299 Neg
X-19438 Neg
X-21258 Neg
X-21310 Neg
X-21319 Neg
X-21339 Neg
X-21353 Neg
X-21467 Neg
X-21607 Neg
X-21736 Neg
X-21796 Neg
X-22771 Neg
X-23984 Neg
X-24295 Neg
X-24307 Neg
X-24577 Neg
X-24581 Neg
X-24582 Neg
X-24637 Neg
X-24951 Neg
X-24953 Neg
X-26111 Neg
METABOLITES_END
#END