#METABOLOMICS WORKBENCH Amar_ku_06_20240909_181031 DATATRACK_ID:5184 STUDY_ID:ST003520 ANALYSIS_ID:AN005781 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 HILIC (LC/MS Polar Neg)
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Waters Acquity
CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
CH:SOLVENT_A 15% water/5% methanol/80% acetonitrile; 10 mM ammonium formate, (effective pH
CH:SOLVENT_A 10.16 with ammonium hydroxide)
CH:SOLVENT_B 50% water/50% acetonitrile; 10 mM ammonium formate, (effective pH 10.60 with
CH:SOLVENT_B ammonium hydroxide)
CH:FLOW_GRADIENT Linear gradient from 5% B to 50% B in 3.5 minutes, then linear gradient from 50%
CH:FLOW_GRADIENT B to 95% B in 2 minutes.
CH:FLOW_RATE 0.50 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 Polar) - 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
alpha-ketoglutarate 43812309 18671454 8666370 10323399 18048624 17032806 20760401 36317430 20938502 8723751 29275243 14754039 22926156 4783864 39849465 43573074 12592758 19750214 20935895 29411798 38696878 40616067 37254315 29954395 36699278 35610957 26454563 33942876 17236196 37473181 19724659 39702454 34388007 21631685 34748251 26234626 19464344 23857271 19359690 40166341 25587746 5264601 16226819 24577026 20270162 36020604 30192967 36453016 23537743 22946141 21220658 30680761 21924689 31562117 32920030 24774192 31888534 58031182 16595966 24577723 23814336 41300325 41215968 23049869 21698454 34500323 29645773 32347606 33804880 43056462 20213577 35041107 40848173 37500690 33797150 35314102 42923338 13217861 34381351 25017144 20275927 29311330 11307288 30419033 7377325 21171447 12716528 25706907 10861400 18298353 13582445 30787211 20660135 10802766 23739389 15716023 14911692 17287998 32010314 19343056 32328932 36025830 24699858 34902539 34825301 19814393 33761285 16528574 21230965 23187467 28695831 37845183 34797807 25429293 32140916 19840462 14395319 23442016 10937570 26554484 61574314 40324940 31539231 43150884 37065794 48392865 48045525 6392996 75286684 38612286 75151241 31270497 22846236 57816737 43325438 42699560 36242899 38041411 44981660 39960084 46954330 56257861 33902421 49910949 31908822 55431485 41640274 57998363 36114893 55135805 122285200 93340678 121602801 66382321 63035192 164282133 117721874 70416583 97268091 82112872 86997803 76384596 118782071 91279510 118710287 108960740 100517410 93892595 96995606 112825437 117639638 81609462 84699936 110608353 81147977 124758585 59754635 120210814 105961526 63595638 81163273 144363121 68552346 97008190 164060802 97035638 115629964 91522882 94099222 142298613 85614651 76401416 66464266 127037431 365987166 107594132 113812934 113158537 81579762 104197646 85295308 99344868 64657360 92405415 92943778 136786360 100649949 90298288 101956531 126877953
3-hydroxyisobutyrate 12458134 6137379 4934700 5557235 3122796 4838281 22527494 18770922 6206193 5703128 14072160 9886358 9367547 5305617 10119209 7557515 2951740 4095457 4192672 11303540 4086737 4071066 10471685 6023410 11443637 313469 10212731 4160784 8491701 8669375 10326123 10938158 778102 4073606 16420231 7137334 4714241 5423314 7605447 7827562 7084255 5080831 6068280 4912358 5045899 4323739 8596841 4822503 4423548 7996506 6774092 5495275 2850245 4931874 3053428 10089751 4147584 1709684 6500837 9407972 7705961 6071672 4575884 4933058 4498772 14970934 3810974 4766816 4184762 13228968 13992583 4235514 5053102 4481286 6589742 10599887 3015095 5191578 2425162 13772551 6757795 9846956 9489763 3757759 7977685 12318870 6937975 14079522 8870771 11050871 9912250 12988101 5138865 14797951 4590381 13057990 4764500 1548998 2678057 41305206 40248890 14354450 31595419 38318249 23172213 9234273 14150944 36575227 5906725 36074630 15780801 18889479 14308173 24348766 24494514 33671945 30924980 11181892 66898542 14884801 44128487 12943597 56083527 17172236 53139368 5405971 17147469 20906861 40980019 15017249 18186631 6310332 12316153 12216218 23153365 46540832 13229694 9127975 23503481 21958672 30487672 18303654 12534571 40796602 29101382 14017990 27753301 36802710 42044393 43304799 44367397 57571876 11550585 31389766 23525528 25891526 64650155 43841364 18504524 30169031 48158608 35887162 16521793 11356961 16754541 24077719 24076888 17998209 18345807 19234880 20182686 28403059 27382682 37096292 46790773 18810703 30859869 46209394 17530593 28590861 14124729 20897190 47464174 57660322
3-hydroxy-3-methylglutarate 4973083 9741763 2155923 6081875 2804774 6085207 5683373 5748070 3663619 5267605 3914173 5297362 5290743 3672241 7107011 3859317 3342141 3270872 6823364 3838620 2746325 2405467 3761368 3578389 1749531 1522925 1436714 1602222 1777924 3211059 1792403 3838786 2359896 1028070 1693971 2447776 1696440 538107 1127392 2561847 3047365 1730974 2768910 4289660 3164095 4867265 3757953 3980120 3870271 6082322 4626407 8191232 6546348 3280009 3635899 3869995 2833410 3897577 3100089 2948012 4181143 3344047 5380795 3188821 1580271 2273302 3193526 1498414 2277772 3287648 1770478 3923847 2734434 3264011 2253508 2298580 3945880 1901907 2824327 4363598 3043663 2734853 2652575 2813617 4519165 3257984 4581951 4425302 3015337 3471624 2136450 4853367 4597594 3646920 4107275 5180064 4293864 1924182 3268816 3086373 3179672 3179532 2160018 5842416 3483084 2844782 3510170 2292067 2637874 1986568 2461073 2852922 3557463 1998151 3301397 1211793 5428891 5767215 516315 2720874 6279746 4098367 2841750 3020265 4446248 3059648 4121782 1154819 9012091 6016888 5114436 3481875 5751336 5252614 4434645 4251780 3237623 2584132 3521806 2192858 4359389 4058307 4529966 3169244 1946352 8076741 3902115 10982201 3314693 4107900 11092051 8654362 9983427 6224166 5917982 7845407 7370922 8666770 7539254 6225770 3907923 6311295 12396589 8267976 10187536 9134334 7524213 7023260 6995821 5416827 8938024 4146107 5431124 7132848 6166268 11643202 5076049 8677702 5637997 4933253 7384505 9435116 8373330 8385069 5728357 14164568 7769804 4558317 5904763 6087218 9202117 16232170 7960767 11782401 6136675 6259279 5649700 5530911 5150027 14425189 6129956 10176498 5516822 42226452 13572268 5306126 7136382 6958473 7608773 9653705
2-hydroxyphenylacetate 1994704 1675321 749459 1289523 789463 2105463 1711433 947648 766475 963289 1741362 637031 874107 1038218 905822 1381038 655028 476268 955057 674491 227534 707167 701395 633797 1395873 570852 574860 1028106 584617 547274 967591 544861 1196614 1036970 886813 1245246 1863373 751886 968396 831013 646797 945341 641449 1582292 925425 893466 844687 813686 793956 382794 1073368 701352 642300 767441 596599 659535 480143 681547 477063 741917 1153263 680056 886835 1014137 559641 630260 740903 864504 1240967 1166260 1102735 1504700 877569 674315 1160394 655535 925272 1772180 914229 1585340 1349752 308615 828431 1149222 587309 437127 740457 667399 919349 413902 653774 307311 305395 1214355 705245 601338 1174448 145010 244657 618473 663461 1188063 441180 806252 975943 1065385 1657134 172481 2119213 851278 994724 674487 431866 1073045 1760536 870216 910908 891681 1914961 825453 998783 976658 1972419 1455804 847007 1363310 465613 1950627 1043602 512036 1310967 518145 1213523 1214358 772433 822136 783672 1926003 365389 1041705 771003 1287060 1658895 888934 1070793 650420 497077 678335 922484 688320 1471698 1167151 5318808 832126 756940 1756408 1072152 588836 582104 1478667 764660 1000181 2081612 457850 1741584 829469 670072 1186205 1149806 1073711 1368449 1159750 1226742 999522 1414301 1107251 1195859 742714 1423068 1462911 543743 1346384 819469 873705 1619789 850389
phenylpyruvate 312087 241939 185003 157247 169206 197576 383052 367341 154290 312093 261290 243570 256860 164001 353652 133610 266868 281422 121559 276879 191594 258445 165982 264226 58659 279943 470613 142177 388012 162686 223208 218003 149717 238251 229967 402384 164058 259234 91424 283474 161102 236382 264553 231919 218640 247337 208730 221658 313880 384613 302034 146830 217479 289883 521264 451718 378454 364163 238094 208721 135779 299915 306811 216485 207461 345616 156958 252996 248231 218219 352926 203899 158324 277313 159921 115831 260380 298982 321415 227521 281908 361947 366016 221850 214022 197151 1263755 209771 236715 381831 136117 193358 89785 250847 315170 192670 247431 180049 327890 258024 139918 314406 167996 217457 105743 304223 204492 345519 253687 297006 123242 173543 131063 525724 838672 622740 751118 438224 678700 889167 232364 3138196 1140347 604887 660809 667409 1352151 1537161 1087884 421119 565126 1464935 962814 839933 1602473 1374613 1440536 943213 1916816 706742 1296096 876039 647196 2071308 974917 1811430 641288 791745 758991 914212 1247362 880595 681953 588679 1124916 2937891 1365471 1169288 1069065 850049 1319981 1933324 1291999 1255160 1408787 2357252 1998802 1991520 2268947 609631 1592647 1335260 1248297 1870622 1504688 1388586 1338042 1847524 734089 1118472 1757219 1232678 1320876 711142 1641210 1666879 2114665 1084204 1696524 1686692 1460734 1524566 1673904 3166465 1859651 1198705 2385659 1736535 1629998 743846 2005031 2467899 2094015
succinate 17813878 22359570 38986900 40933554 35172044 47837029 27409184 29422699 51470920 40454840 67733669 22036250 25884431 42700840 24784581 22087230 28325065 25149137 50900755 51214387 16506455 21716793 20403224 19484404 27059624 12257539 11284410 14797415 15264564 31490178 9103758 19408012 17694856 16763690 18799590 17276566 18413554 12681087 21628017 21738170 18151388 16852077 26429637 23226649 30547448 22410981 24845596 19106042 25217318 13763638 17971308 35391326 27684210 27789426 36001495 23400866 17088731 25257466 25625020 18280029 14517353 18986482 20834043 21043347 16823358 13796926 16958628 21005399 17957148 19301324 12107086 22427079 18450344 23735660 18275144 21636694 22147399 13574967 17621607 15762600 35534670 39240520 55418911 16594515 37127718 29691369 35031077 25756693 33525476 22473321 21122860 19663198 24741292 53582715 26805444 29861598 38421584 29485987 25278877 17782493 13223626 19682385 14451866 16598858 24221000 13734229 14230956 19441616 16835154 14290962 16708554 22354033 19799490 10178250 17465195 10143868 20029402 19652734 6190850 14929874 28829993 19983168 21044178 19986862 38880901 31010218 35824900 22821567 33496127 24643939 23352854 23821944 33827186 26866988 18970301 38749586 18441658 24040680 15742759 17489315 16756461 21288399 16593712 20428523 19361703 26387185 25971306 22159504 20712731 20797590 34520465 9154175 2004515 3222106 9402317 1568104 1845150 2190659 1229538 1427986 46392381 1736918 10063137 1007046 7547151 3224301 715850 865562 26917248 1844047 908090 1759991 29006159 938470 1017300 15453114 2027627 1540886 1088818 27091954 30851499 61416457 5319817 41037903 51715657 47195382 35147930 46808398 45296351 38895330 82743720 3704766 46760439 50606259 41378446 61461311 1594978 13267183 26950578 20262936 29612421 16299935 40715559 30086876 27283912 29706445 42673400 35433762
3-hydroxybutyrate (BHBA) 15095746 7860598 9489111 18445255 7327808 14075348 25689388 13140886 8428027 24631678 20543058 7719889 22690577 6120883 9557256 14279018 2624166 5741844 121994075 19262879 717572322 82023312 723050232 630402225 10904319 309316258 152791313 28770909 361855145 138640879 174070347 85842799 584004174 279835384 41826227 100035421 246061680 71103562 156326564 620294830 10014577 1239484 8994443 109885378 5810147 176375761 15548722 6031685 12166038 6646868 12938404 246498741 13214201 9929847 11735944 21269426 18080437 3949389 12299420 10013782 58291441 241327062 689973876 120878953 39077184 24841553 22448686 94908115 97175965 44538591 183294600 28261942 22713175 69496072 317517672 5503231 168423374 324972382 110674093 239501907 33713928 11681238 13049920 13102022 8804452 2983114 16689747 46997691 9182180 4881384 7431735 29856263 6366719 32923961 12714973 269728597 3020665 49425937 110519135 14933912 291887484 154964473 224135100 1266402772 101284814 197303036 1291191135 164333227 200968082 251411804 245007348 22569508 258683086 13139493 154329896 13782324 497759924 724786993 5517821 93680767 1201027815 51169630 141054808 45539682 123266890 105897367 17608032 34230792 422445334 18645380 81559528 138543323 35504471 25889636 16280117 15397463 71602617 15714975 26575498 46765250 18934415 37204259 19751018 47914729 207049731 32265792 15962532 40892665 128611523 17945899 28002505 360240447 41890216 44244775 113588266 27880044 842373949 39126874 87052196 251595498 114462128 16462073 57436085 32831334 41316243 93979026 36031940 49949899 52622569 24488591 33199565 61594734 53843508 30373269 48356989 32830230 16517695 28508788 26489514 15492171 226043092 226709967 425165895 56964927 42624380 213696192 18262339 14851841 67763829 670661350 417523207 1205839890 39543154 26385503 121501884 53310093 50475000 65117741 122158056 26209614 49882800 18608829 51706589 33837069 12865676 40960834 17738186 27763741 23827524 43623345
cystine 2000266 2022081 1230031 1454253 1982797 1944458 1942001 684030 1142649 1416007 1515488 2180484 2025161 1751045 1292686 1948282 996520 1126488 3010117 1517363 1912567 1784917 791602 709472 1253350 492439 1081217 1829959 1696676 1332967 288959 1209080 1144745 2624517 1372170 1515134 1981662 645913 1631958 1217205 2433260 1811358 1692029 912294 5251560 5528962 4025340 2887204 3104551 3086915 3937854 2175901 6198794 3116078 1684854 2752596 1600179 1054123 1315636 3043486 2983013 1485268 2246616 2179380 2317319 732212 2697065 3597565 3416226 4701832 4529129 4158257 3889575 2293021 2500211 1988944 2032857 1722079 4476191 2289574 3142614 3823344 2740678 3591553 3299105 4836189 3132406 3652533 5982575 5966156 3200283 5439130 5295198 3791448 6246421 3875007 4426809 1624189 4066019 5687418 4478960 2398164 4746782 4886593 6158826 3631271 4312378 3594650 3950297 2293036 6156645 6097929 3486832 3370195 2211259 2626016 3918711 2976679 1042723 4515134 19677313 17070198 8952771 24601267 15572895 6664122 21581170 6242169 35603535 14084211 28228347 17757659 14043440 11564124 18946203 10508920 17457687 19654692 25098837 8628856 10949800 15846863 14278246 19724077 12300103 16930710 25630228 16870991 14932868 16533454 3518436 3530709 1795492 5085891 3806677 2630288 3461930 3285819 2274655 4036658 4763222 3002496 2424258 2734345 960904 4283717 2272443 3345559 2231608 3154572 6663553 2343141 2642821 5047706 4104832 3090203 1848577 5198212 2464929 2622991 2537538 4118726 1115609 3483853 3894584 3360542 2528428 3972033 4134686 2422738 4074504 1059492 1734798 3178372 4425909 3411789 6372449 6416987 3528119 2094469 3681139 3772078 3049652 3512504 3282818 4469638 5508693 5636255 2685193 3509957
fumarate 1630103 869786 1348226 1327208 1400028 1774548 1769787 1728516 2574989 3266853 1998688 1167235 1444465 1217167 1634696 1306216 1762220 1328258 4159074 2147768 1878608 2135149 2046125 1528851 2099381 1806417 1154141 1263642 887744 1358332 656736 1667302 1721367 948140 1884431 1415716 1160668 940545 963111 2344779 1168626 755209 1063391 1246519 1317497 1587666 1720145 1534052 1509070 819213 880298 2227926 3670968 1306134 2010919 1395307 1150841 3071797 1466951 986583 1539258 1358819 2140113 1532466 1469576 1506443 1029716 1614685 1490552 2463217 840914 1788844 2311628 2026428 1402985 1112786 2067189 890068 1396889 1064195 1368382 1401587 2409398 1078610 1345138 1383222 2163866 1851377 1374840 1056325 753846 1311274 817343 2363673 1433532 1393983 1971176 2017030 1753381 1346986 1493327 1713482 1647561 2652247 1972946 887535 1807172 1289839 1174339 1270356 1267084 2086762 1550110 1083431 1890433 877690 1164668 1542748 661643 1456977 3423295 2984785 1892735 2900777 3083803 3620313 3481438 1509882 5218794 2143359 2090529 2675495 2412903 4946276 2302412 2963504 2027645 3746692 2325141 1439253 2503231 2931045 1767984 2367765 2088902 2446441 2792051 4183169 2128778 2980793 3633040 3969894 4649321 3396809 2290936 6287174 4485689 7491244 5376982 2784614 3911917 3556712 4980121 3747080 8091856 4623300 4745549 2820752 3014387 3827480 3924809 2899344 2910035 4855365 3066189 2541293 2403903 4457742 4235273 2390100 3252127 6451518 3174153 4505007 5026016 4192407 6029116 2842707 3460023 6662739 2583407 6020654 2985935 4151187 4454126 3717796 3938837 3233981 2417939 3800551 3375749 2847234 2009441 4036803 3228428 3223617 2808667 2482150 4142195 5796113
gluconate 6222558 5862804 10840872 7931526 6895450 23885247 38125367 4801811 5101262 178008048 14143265 7281549 15760323 17913275 25490075 43607052 6493143 6806779 5653413 6552119 1539818633 1708714269 1098136214 1371052565 1175385243 1288522062 1634074926 878074857 937196481 230995500 5347449 7445811 1299341021 1732408359 1547454111 1154476573 1146724863 1619633392 1380809838 1799814995 6679617 4633887 14373769 6723223 14604734 23860280 40599458 4724891 34970617 7679056 8620278 9837794 14813972 10948341 23214420 7740357 61008393 3374279 6586812 6129966 1168459069 1196542039 4793348 1071035353 1353720680 1089559764 1079914311 2091682689 1654964320 1137151480 993737554 849899316 1151282170 6268015 1195319773 829308768 8185523 1849877819 18766694 7066174 7166534 14945317 8871933 5590772 6628981 5755117 6464709 5601435 5907201 11808700 6017024 6156484 7310176 8499071 6453057 5663832 6294969 2734530 6388575 8531369 1193433068 1059423132 1633799196 1513553534 1308554755 984020200 1549212464 1441222189 996519893 4551099 1038957307 954195259 1282294145 571114603 5940440 1840552938 1288573586 1257699697 2045790068 1441549818 6645277 7825887 6323837 7274606 11181417 5994575 11772717 48247563 10349520 7633675 5085046 8136787 15515105 8628895 7663471 8766381 12861585 13439045 8894197 3804070 5519077 15049268 10546727 10868683 2939963 5995191 10222880 13658310 10104691 6396801 12067031 13031254 15924374 18664891 8165056 17655927 17815893 15775967 40229293 16713959 9336094 11174088 9697304 13641768 20503999 14685345 11857882 12018668 10018142 10611396 11992045 12182942 7824947 11342966 11217285 14887057 7302157 14454263 13526299 15107742 9009337 15536344 7870190 15023421 10106870 13241331 12792244 10962931 12973342 10721571 9489340 15989084 14329258 11841111 11500887 12744943 9950760 9137084 9545631 8838566 14872850 14226769 12333973 15262892 13932914 8894424 11152976 9934094 9726267 11286621
glutarate (C5-DC) 1002724 275491 1016956 314789 448155 273711 1763151 2145598 200676 412300 504516 90194 300013 732111 315456 230116 164201 383806 399484 384615 445361 513330 725200 695403 209515 167878 237974 544988 178927 258777 187481 420575 223254 198958 316189 232243 239063 463483 353136 204801 209484 569450 592916 2425497 268107 363065 340490 251213 184913 716508 344475 1151441 522347 340931 316736 360580 161971 184252 560099 367556 467110 195624 238785 497543 207329 217444 396686 684470 138246 264985 420745 264674 360326 534144 4741561 232459 413153 370311 453329 368914 547444 227100 284484 236469 360052 543934 466787 582047 234862 315196 257123 444530 545852 581925 243072 2128585 269484 355886 308531 377545 345338 657648 222062 227305 712335 160242 308483 215550 295748 534349 1346345 279096 331120 259092 1259133 793512 144146 481268 1242445 600964 2884895 329024 1969230 647180 323185 406828 743473 507771 341240 458944 137762 618245 1102542 1369617 2510123 461907 364455 1486522 1439159 439530 543980 792625 749931 357842 1236327 706388 645260 2647550 918597 645857 455489 423102 642796 756924 599229 1962913 1197977 520743 2837012 752385 1192337 1103148 2500767 1176560 1224977 2548431 708289 728857 1052746 445146 505036 1608803 798784 685025 777723 327176 2115407 355495 356931 1340205 341949 1387381 496855 718871 754438 493487 417607 935708 627191 519062 907892 724520 372162 477483 890842 1356432 1642025 962321 1535869
hypotaurine 83436 169520 485764 644300 395435 988079 281789 205759 609361 563616 343210 218176 707376 512371 277384 64790 746194 306587 187130 619649 117650 79391 74959 95295 73709 81385 89025 62082 191270 169715 58753 132053 75459 53121 23896 50863 78147 292311 295168 141710 329980 179465 116461 137659 89157 409696 148892 341190 460685 637012 483536 308903 623677 91264 124110 1107993 36252 89161 102015 135415 76024 54090 37608 87769 81069 147640 137933 23914 85177 105607 62220 99748 155047 23987 94402 313422 190577 460854 68024 345749 494802 685323 516528 272994 326580 311983 135329 151605 327555 505178 556437 560330 143083 287896 241596 49230 66877 19092 80599 96520 143751 68292 41631 186095 99282 37250 61114 72555 84489 35256 109860 471172 185338 160789 186924 249264 960264 248788 291917 156998 70503 578788 214494 754620 240813 236557 186201 353228 237080 136243 204646 151833 270102 321509 525602 124221 297694 246601 362602 711451 314625 639571 410801 943893 369728 296317 351137 168154 196953 553235 455219 393512 2766959 114601 204975 257843 127006 261401 350032 426254 559461 219876 151387 318371 480802 288462 278707 278565 914940 344650 345965 754917 667330 210947 332303 511363 180817 1471902 1239095 374701 321069 640486 545029 329642 180832 249097 425877 260085 220958 176562 270054 142081 240955 206736 322789 285524
myo-inositol 2584055 2602562 1722218 4200742 2108754 3159580 4114393 2362121 2464378 2614610 3078245 2828883 2600877 2665935 2828446 2285422 3705839 1974769 6623468 2570290 2038771 2065492 2442682 1489335 2494015 1022995 1137243 1350491 1931772 2201304 1102230 1626755 1540771 1179580 1870202 1779655 2069608 1096462 1966733 1874980 2474136 2156695 2257144 2362641 3247915 4891817 3769346 3382861 3319690 2759848 3385714 4676568 5833506 2717440 3129954 3231602 2259412 3044533 2352134 2383030 3512474 2608511 3184856 2069630 1515296 1035426 2002889 2528397 3280690 3311929 2117532 2462144 2146705 3176558 2095891 1947109 3854857 2217571 2046897 3794538 3250084 4499012 3796725 4174357 3669671 5225910 6418298 4108012 3487765 5466637 3698580 5262857 5020320 5009044 5004139 5706612 5623194 2405122 4523082 4511535 3580308 3431623 4033515 3093760 3242954 6034103 3868002 4457647 2596345 4387376 3120361 3067527 5363262 2667292 5229803 3480575 3716145 4213118 1425464 3259403 23853001 9824021 8427735 9265960 10794918 8738107 11155161 2292624 14002853 9746352 12260167 7866271 14405598 9498229 10959535 14224702 18766173 11711013 7433713 5152131 10291094 11783332 15086341 13894140 8112864 9181299 10880420 15959116 10009477 11839952 11994560 8837290 18642121 11922449 7354277 8383926 7948901 12109945 9803654 12842804 7967824 6364670 12653608 12430892 8735215 10330724 13734382 8487572 7608853 6116665 10174849 7570813 12309931 11843201 8796073 10289906 6060029 13729900 10193898 8298607 9451881 14669821 9789087 12822893 10548003 8132414 5306479 4658793 6553191 7325509 8564365 9551139 10191505 13277606 8407573 10252333 9793610 11783914 8929932 3485713 8274427 7056829 5929806 10580443 8641650 7293319 7405033 4612377 8982228 6505244
methylmalonate (MMA) 8536923 5793505 13428136 3765205 2632219 17492909 5968636 3491367 4161494 3741447 4853121 3181078 7230000 4548202 3432713 3974576 5914871 2964461 3987416 13645023 2043034 3546816 2338389 2309594 3539240 1559506 2008725 4810289 2369491 3649232 2770527 3505339 2297852 1945909 4157947 2971061 3629794 2085683 2480804 2736572 6036567 2761329 3910072 3339380 4046504 5203283 4261440 5433713 4580341 4511231 4617920 3249731 4064470 17082048 4468441 7162555 3450089 2396433 3600611 3428942 3666722 3607823 5580448 2718345 3536535 2332583 3093062 3735577 2786148 3584771 2184871 6221543 3250213 2862574 4816826 2775175 2405759 1987113 4386818 3584535 2987533 3696288 3725040 3308505 3409735 4228288 5602094 3271991 2766148 3049196 3965045 5965441 4152576 3676403 3423526 3490113 2892161 2907042 2098249 3933209 1988234 1653500 2144281 2202377 3203869 2269950 2015754 2443403 2382799 3312985 2358651 4299695 2364979 1480391 2403166 2262207 3128572 1243841 1043479 2188033 4907625 2435939 3925698 1643216 3339463 2173159 4157737 3339308 2892285 6030395 4545455 5311846 3685837 6184534 4373876 3023806 3270100 3365039 2598964 4402878 4166269 4394373 1594917 5426687 2691379 6223108 3890152 1846396 11571013 7585560 9538503 9668982 6949123 7187884 4456428 6052872 10060036 7302124 2208342 14295410 11599003 462963 18665008 8096403 5246777 3953215 8229551 7517896 10597999 10173880 7837703 11837367 8982117 9029364 3068296 10275438 10582404 7261010 8754023 15623735 10466026 6842091 6117540 8026665 6142180 6183687 6796168 8645561 8618685 6142237 6349784 6571942 13609386 23867412 7928576 8409744 9154020 9428623 6753728 8142036 5506137 8122549 5899401 9089253 11297470
orotate 811899 733406 985995 637105 797222 787088 1325993 1429679 783474 784082 786666 1283392 802546 1196309 1315894 584889 890179 917160 448879 1626435 493154 326995 340616 393958 555318 430371 457413 464920 225086 423208 680069 809534 462328 318847 381300 768648 468839 228723 265730 781427 1063256 533541 855047 561576 1134178 1210827 1031706 712247 1056245 788226 1047626 976178 943586 830428 1310662 906880 774658 751140 2111315 1199036 303478 505518 685309 881579 637994 271361 579760 606137 314756 712856 422028 740635 351964 903641 491206 572865 668560 633651 703340 916712 1145752 1149269 743523 812565 1375828 830789 1559488 553680 954765 778844 573856 1099759 1140519 1518798 1096995 934997 1423705 1008161 755511 676351 457089 359713 500885 313409 966693 780823 231994 816550 624890 892425 622786 633604 729199 521086 862768 342298 578052 515185 385475 329663 1165772 1289059 1121387 1417087 2548058 1525348 1513307 3051372 1684143 2024944 1879832 2035691 1535493 2037412 2018316 1174493 1671511 1351318 829654 1761653 4007415 1004195 1270700 1548773 4425867 1734506 2480271 1338216 1977311 2285173 5001331 3067341 2010337 1853428 2826764 2709624 3492202 2568229 2374934 2010861 2835548 2106900 1827790 2457240 2418659 4758276 1350806 2442776 2106994 3327371 2593562 2407246 2621104 4645726 4930882 797485 1910499 2465448 1807706 2410550 1957530 1813385 2635547 4148050 2345316 3172801 1613977 1621081 3669604 2303248 3530092 4890096 3646817 2557354 2549816 3551464 1313183 2316874 1915198 1566304 1771890 2635194 3092171 1777639 2545286 1955160 2794459 2115021 1992312
lactate 356817919 360249672 328999855 435280873 521153299 781771612 793265958 767311791 1616918914 323402900 493775761 424736229 511841756 468009425 730547981 498423430 596542469 962251884 711112928 1189440841 358611134 266151832 366302598 234416576 557262288 541812779 319052407 373004305 194008589 405147492 351412559 356717559 289451655 186738987 228316625 219800264 186401438 219735612 393068701 428687187 379668691 150195345 383627602 317729803 414529576 346263997 247583883 496115558 887862384 234572606 284425509 490916524 302065248 346633979 417418436 485237363 771984826 1853809867 731553832 325855803 183842647 281758843 331090764 269990160 306366469 318363187 323335013 225951530 287942506 423777587 213099376 281308644 522933275 402614992 242896867 417682941 559431517 199977655 356807829 228568002 334046942 415820303 583801543 731657367 340470891 721769021 1158523573 851157784 959583327 389988401 199464912 251002584 225031302 489556106 517210772 289371685 893273713 1231484589 634742960 456405487 304003721 304571707 290966090 388717029 250083174 281487944 325362899 265196444 244476743 427608558 187944090 241699741 290998126 342093086 547700353 309260627 181034213 389962528 345476611 229258525 2456015788 1793406166 2808480023 2591536583 2912070656 3608299334 3439582551 152580110 5278271521 1982719434 2205226637 3911991510 2020811760 4277038808 2879438137 4479450794 3031770956 3639379459 1722863091 1884913355 1832665226 3609699042 1102429248 2717680644 1656291372 2691321350 1999462230 2824875480 1068093542 2193462727 5521078451 2159060624 4847378367 3454191619 2348610275 5081701408 2579827888 2218463664 3817052314 4626309080 3487956355 3644047316 5718266383 4333480105 5702833191 2810844514 4658205503 2044425945 2405474921 1934571737 2880581124 3847238380 1518329487 3242170813 2300361130 2124799406 2162472228 2938410945 3391844041 2266093641 2653330944 3961098324 2399123028 3203435935 4657275915 4521592525 5221152276 5160380951 2383955211 2999796082 2663302102 5228272083 3399140652 3402926604 6864523106 2618403026 4230259425 2846730409 1411803832 3363100616 4476167095 2740768814 3517204501 3156839891 1803245955 3147457222 1948383403 1594333404 2948129837 4466323274
salicylate 604187 13230766 1630512 52125198 2477735 1103777 2429858 3144811 1353181 4630180 544871 616569 1897633 542155 2529801 2222633 930759 3347243 2749235 497755 463831 550351 489064 705724 778987 599667 178410 3601964 467200 311632 376051 1611010 431391 263961 8980364 1679439 1639961 649349 673626 250370 1505608 1400714 781828 640317 3760068 1371302 3902945 901750 3884865 1209158215 4483770 531653 1093486 1497237 2685864 1716695 3186545 2010339 1377973 1269886 733701 1531723 574953 640771 958925 2850839 1674034 1369535 584160 411779 191717 642018 297836 1007641 608275 2954556 750689 1295692 2265602 1807555 997739 663081 326394 2650863 2060566 55831068 27054232 182297208 985252 351728 1705315 3716062 1136895308 996317 1142424 1700504 437427 1121911 4982280 419282 1002766 503156 591715 546893 866148 336571 289418 130449 510217 5833678 220487 586635 339130 1440662 641173 924611 121532 724071 5571374 394008 755602 4058354 931428 1113205 2000441 2682162 1301633 387480 4999629 3830405 8570072 2157989 16599063 1628692 2185425 81600201 2460286 1844338 1141352 756766 2034458 4283896 1548168 2106638 2113605 4506707 1053741 3840275 2280407 1906870 3663863 3413771 3982254 1360351 8861036 2924423 4965147 19442725 4829324 4933736 7287334 7002083 6861368 8212596 5688517 4284712 7157245 26329651 2193693 7098527 5006983 13224296 7382879 14704711 5799979 7712355 13502462 3360639 10288392 25210123 3172879 3611438 1508913 6692819 8960466 4855608 5445883 33302636 4403144 12300087 7572987 1669154 8867208 9565345 2470451 12086564 148280203 6380091 10375793 2978629 6133934 1845300 3047620 4265058 9523861 2119016 81997912 8383650 3480651 6268566
glucose 729088381 858210506 745602514 773559434 702606376 752616777 563969985 549994012 246970316 744556558 750591682 669988026 614322396 1157313263 979770590 825533229 622906633 478299813 552152932 496312189 809760667 910952494 616908316 612782222 926407333 1115356544 734433941 712786649 785211933 858080344 645968260 689983609 779305156 843365370 768739402 787877292 804089041 589344945 961755921 772014514 641148374 382498095 692693423 596952465 799641083 732096626 640664126 686853899 410524143 786524523 657922192 831431792 791164355 760966208 778233440 609491260 478265679 48581876 686275995 630804477 849793277 773838639 539194227 941646925 739219430 696929521 808531642 778837500 672473920 973041159 771412260 779997167 916044501 770146758 796433499 662116734 639036669 707341235 715524650 648947004 628724968 807047343 1195260618 426249149 626665558 441540615 290646771 518453744 518372273 933483775 543763829 619596992 797699415 690713793 557372355 549824926 568293879 230001742 591103871 650385119 681605843 726898843 1116145210 491860162 741321515 737729339 560637685 636528933 793244938 509863083 712197997 738608420 761332429 634729713 579532134 793009282 599969841 553229526 498098904 668959863 2095543144 2270972661 2080085847 2065628207 2066675176 2147106343 2510411050 2978643180 1795354022 2036969293 2027050340 1915865513 2537983865 2220871674 2008800413 1976450218 1835018670 2659564106 2363214299 2433376370 2407426800 2315866224 1922945276 2935322116 1909149283 2852989577 2329135120 2652963996 2054933800 2173264812 2363150302 2055732071 2046891414 1934615580 1969759293 2430975521 1834812318 1850943115 5295952048 1675080679 1816501637 2006872006 2074708458 2041180807 1783263996 1833582172 2028288097 3097373227 2025851948 2260954358 2073190900 2961823173 2194773810 2303284778 2396803829 2833046882 1385262455 2678863522 2885125780 2196013380 2309269155 2029913424 1676187172 2249828470 2098779817 1859127219 1700221478 1865965506 2005427003 1880195131 1814019755 3020931254 2414612941 2322482134 1482299770 2188116085 1869837597 2086355376 2196650611 2335958102 2696559618 2733333701 3262565088 2831466937 2293413638 2487506250 2105557174 2376124958 2031721983 1780163158
alpha-ketobutyrate 2235270 711078 1175583 815256 997130 559264 554897 683929 1214492 2705951 1154057 602176 541109 1204476 306054 825713 2273609 2175182 2562678 5761275 975572 2172526 1101377 1511242 2240575 3377926 782185 1083407 3736369 2204207 3086241 1605413 2934191 1993104 1177058 2305406 1090574 178638 3187264 511161 2214105 385574 263996 469454 919245 2288319 1257077 1172336 929878 421954 1579372 330620 1584897 1046195 1282007 1461569 1196644 486209 2105436 850678 892135 1433736 1659376 644688 2788725 2026745 1505486 1657462 980928 1598784 1345143 1049368 674102 980100 1514796 2825956 330791 1142189 614820 520440 2482555 629930 902949 666455 1686254 313213 860138 531180 1247015 3698644 1837446 1623051 5049590 3042005 681413 2977353 708824 1634455 1178813 1371062 1529862 3672048 1534487 1259589 1803101 1085177 2025049 854882 2217535 24440636 8088564 5137012 6896272 4214486 2372284 2049394 1400876 7097218 4093254 2806363 7200199 4453498 2946794 5984895 991106 2353452 8001939 7306170 18638389 4171040 17196181 10045195 24585608 11500530 25143485 7019631 31296976 17476706 8351875 7085328 28382686 5292026 5811752 5924632 3805781 19227355 5058489 12310421 2708949 3584054 2876281 4701378 2663148 4070662 8997551 9383665 17052492 18705364 6198353 7249136 32343976 13039155 15450483 17573377 24667940 4477953 17828536 11440815 6968468 14068915 11275899 18118547 9176629 13076648 3276703 4870110 2474421 5793994 21071609 9545417 18834091 9699665 11089175 2578536 14779005 4144849 17186845 22446983 13501007 14470981 3145016 30681859 12432104 12501212 22165827 5937533 9630778 14939234 19452321
mannose 4352251 4961408 7333497 4452731 5645522 3418767 3221999 3198263 1671344 3467735 6865908 6123587 3522813 5541251 3720600 4435474 2784813 2582843 3570339 4227717 5463259 7197188 3291424 5336872 11179363 6135079 4363993 5449922 12566918 5611076 6183573 6136563 6291384 8613907 6830466 7174357 18622310 5630609 11027938 5501485 3755236 1352217 5821985 3973348 5551107 3907517 4632358 3160132 2099697 5421793 6827497 3523882 2824491 6304989 6516718 3575414 2469396 378573 6504355 7308579 4213686 6908311 2794668 9193694 6140129 5366395 7439028 6297366 4886707 6516977 7277150 6213656 5129300 6158939 7480183 5186027 9970936 9175174 6984740 8987251 4502705 6074039 6493322 2552865 2972585 2208694 1202400 2763490 3937594 3492044 5697695 4745857 5865347 5356643 4539478 3593224 4295631 1877248 4463100 6030521 6515237 4321070 6203076 4524822 5883794 9702292 5701247 7811314 7033546 5489116 8729660 6108944 8008485 7491963 6377744 6850603 9067554 4090382 5096044 5013756 17434400 17213990 18176915 22062234 26975958 9798336 11345501 2231400 16974607 19673629 28858108 22614533 16774402 12033931 11891870 16601021 31405015 16516998 28309215 10542375 12902920 11188847 25956639 22473180 18528145 19719118 13752072 15747024 15464383 9563963 21102850 13952312 27487222 29653063 12954694 36878610 34162596 45538267 17163231 25436790 20913876 10648558 11442719 15101633 28301158 12356837 32046731 18869242 17195797 23877611 34219012 30223980 16225756 42941225 22996716 9007773 13011761 31246521 17919897 22119205 18272835 15610206 12219981 15126932 14839951 13055606 16004108 21223035 16392007 30363991 14832859 13030369 11497163 19979674 20740775 31230061 25060318 21945909 20348826 20582675 8079206 31760387 21283254 9558054 31535425 8405660 17159342 16157037 8764127
pyruvate 15383396 11414006 13368894 16330107 24042428 15444192 12067790 16783117 48335204 11880847 17430628 16295431 5809891 11864297 7175957 20482838 11125738 6472512 16747842 6975626 12136200 10545469 12742534 12917955 16874496 20893368 8853184 12194844 9546330 17712344 15336262 10234158 12512319 9018448 13798974 12314098 9493644 10924243 13370630 13604074 11326256 5543893 5627381 16150190 11778916 16231165 14078820 8321594 10476402 11986573 12660680 18405945 13919693 14874302 12608363 5298376 10051396 117872078 11653435 16528002 7516571 5619734 8921643 12809514 9245291 9843686 6764984 10394259 15798813 12345145 7948012 15968556 23545771 14790025 11523253 14295106 22322076 8235763 16047362 5627784 12413768 14525292 32613557 9072865 14805522 8845823 9053306 9947916 7707326 11682996 9999419 12198819 12594714 19428487 9004795 12113419 13735806 62100030 7442537 18204545 11795938 12591443 11399438 10601610 12357464 8140107 4994723 10548586 10066602 17919663 8535842 12851024 13707842 15440394 25072993 14389278 7054507 10166458 27219486 11800792 151828662 102436475 129349774 138797951 114699986 58092326 60528694 21696948 136787757 112086488 52024518 173276140 67664389 171462002 90232256 119904206 28923604 179740714 122569425 128240162 112181661 201797475 72316674 185237009 80307317 216940305 130959932 201412944 49584174 117614233 228718962 123602164 193382684 121152387 116279983 229063157 127109877 82914724 141654116 45426342 147298201 150264978 278771712 65468249 205850047 134656346 215144105 91463853 159660133 103417749 148060051 251554203 58796981 177566405 147496707 126515549 94000148 142712451 172126785 98944930 139456328 157051728 119154979 155368558 212014922 68401060 180268489 99505837 114303376 126628959 143927653 187954860 156564083 160832081 100110250 124725444 91019868 188695589 73557040 216465036 322146468 126057743 266152860 185765691 103684065 253105772 96277443 117906906 160702053 251426123
uracil 159155 376945 190513 142513 419692 410054 146976 481174 598945 401709 182132 209700 379301 170344 211324 401515 274586 4519604 492957 199252 206507 125535 296856 119075 147733 120193 77656 127368 188945 170220 224071 218667 160934 111474 129076 114125 213540 234312 144995 175692 121798 217748 196007 264604 171809 367756 329380 202173 224443 187645 293058 698155 340720 263038 138235 170848 123446 117192 135612 173623 89801 208487 176295 226562 141904 185120 74469 424242 102190 128333 87035 164328 287297 190818 266860 195593 291927 274040 236681 355915 238597 150651 99595 344375 214820 149298 316977 271852 1650730 238216 164803 118286 136044 106448 235302 163199 111702 243353 91013 116865 169737 135436 175749 134342 106926 136429 190763 130236 119010 114457 806717 336320 471410 174408 417498 495010 237916 516108 417249 226757 383121 332288 233263 218534 556961 641851 278767 641046 445833 870244 386700 584786 541919 397599 376972 371176 558071 247625 147360 818966 414703 346665 516547 472330 466371 364340 382037 695609 206700 239321 299744 285761 669866 398545 793468 353754 598570 310534 421729 505170 1740992 722816 624492 324994 530839 467961 320033 295969 283585 336148 183063 533151 538403 346545 148536 383470
xylose 109006 99373 234808 192155 130833 295523 143116 139731 163013 159134 145238 215504 214802 139866 65640 143276 1539475 151926 6831752 114483 54984 64524 145971 144439 265351 248347 180672 169146 175828 184108 98905 82459 244342 716530 172155 156889 112060 100986 36367 987841 750262 126959 174105 281812 136676 149833 199705 153122 100461 108216 76079 132033 34844 130216 4779378 186434 119843 155724 166265 170777 377019 1130676 1189478 160099 2989874 331156 12067122 1612369 7081825 368761 4124864 6007755 4919101 742453 325187 1963166 1390886 1773852 6965304 1169404 1286710 567307 525048 8641579 200212 8514905 2666907 7409486 1449529 630608 290021 596167 476822 1165137 638535 3917139 9104642 428857 735064 3965158 2114835 417301 402910 1162304 144704 501973 186774 753126 2887290 169579 6691208 466936 2059453 5363716 738802 10906852 732403 8136198 333697 762884 1500610 8137091
arabinose 311777 297244 370408 365217 444863 366811 391899 277522 246791 331313 179695 246032 192317 758611 340491 450603 202921 996479 327634 198160 370760 773422 735550 1033267 821543 374029 1113428 420591 1199175 169842 245107 210434 308372 450562 152200 492792 277111 130731 226332 253750 239853 715196 341471 322726 549070 481293 364578 384307 877037 824492 387725 266722 169173 212902 257084 206599 1021708 237138 301822 223333 238011 174015 434535 689626 346798 518270 577537 517428 954417 639941 539542 298442 106678 435887 163558 307024 586003 768149 484127 1572650 494201 690213 325288 1637340 490598 2735833 251371 734418 302183 1000009 428586 318024 1438719 626972 2071445 402389 454229 1185108 517030 2859481 2044924 1185538 912167 756407 1152089 689492 242763 636493 622256 336019 503260 803948 1407459 1445959 116739 620918 1119064 778261 1183379 1119527 308288 405444 582461 548090 272363
fructose 18856373 24943092 19996410 14667695 34825702 27215906 8652929 13740570 21743614 24049854 13086394 21910397 18397173 30613573 33677423 17214715 20824603 14474922 12404639 14704259 14486525 16148542 5256087 1417289 13332156 3677881 14821273 9006194 5301164 7228132 6726242 5804696 10506118 17931827 16066536 16050197 18286815 2340547 19829051 9074590 10529498 32697270 15934844 15016161 10940998 5761017 11338588 16447567 7465989 24000033 10119216 24229407 17686298 19833884 15848375 15462045 6704618 27732391 14569686 16247873 12304743 13325165 4156358 10227389 8405968 2435561 20818661 14371281 5566584 12974042 12307095 8036124 11858686 14615899 18598042 17388668 13089544 16426847 12726697 7528933 11431751 23747003 35998638 8675423 25809443 14750396 10439602 6300031 8824712 18072597 2301443 11215270 19493190 12967035 7909380 8477033 26908630 2078033 11293582 17040460 5914068 2654663 12581860 6150947 8942093 9693817 6192327 12613042 14208063 7268276 7326504 10584826 5328319 1726978 2469902 8582535 11847359 5106748 1196866 6599646 8186318 5889676 10793554 5700222 13060476 46160222 10655386 9834274 6196952 5225586 6518202 5490118 27595518 268378134 17610161 13544145 9381266 144494229 15531087 3340481 26770165 48307316 10298442 15298110 3701467 34458114 51215268 142786046 17428972 27261589 106079253 5998174 10378020 9043653 7485962 131922300 5159433 6429781 25031066 10227123 3641735 13984150 149277002 45506309 152247025 3800694 92885458 17165325 4374149 9198272 11754569 19988198 2262743 14645679 8460086 33268161 41183500 58566853 28371521 32015471 4778500 5633631 6157692 62012533 80927882 5418441 58163512 16003171 4779662 13576801 8296261 26668868 52551090 8868998 5624233 37592947 4465370 3642790 5324465 31240252 43939692 119927553 92007550 35518612 69382371 4264290 101533015 29749296 78328964 120822079
maltose 376622 1627500 3115538 4330484 3793318 3276152 1296314 851249 295851 5518785 2351822 2053698 1756544 3149187 1582903 180787 3374945 371658 540846 1019605 83415 64241 75968 78892 91124 63292 1126183 2654622 1275648 3465658 1912191 770030 1249312 680272 878146 936782 2669727 5287799 3262878 1508084 2051575 1577736 359570 2246259 1484311 56587 84234 36471 32081 57266 64332 393017 1664921 2529574 4649701 69829 2868294 1111528 2904624 725694 596349 2109547 1223277 355419 1072373 2038125 1324137 2707314 1808290 514272 490810 748983 41671 33514 59977 43072 69536 152226 121877 203001 167133 191118 422315 451458 794290 468805 4382574 982023 725711 871031 9458966 576078 3642653 466344 432703 859303 274477 5993405 1056213 343101 1109646 1367227 295272 1548856 1668514 1174800 885831 1985187 2614406 524450 337549 7026618 750759 294482 1498804 750990 320258 263108 182119 624978 1455538 6584609 121030 847643 385710 107901 21828560 4662698 572158 356900 410135 331804 490308 950284 683731 563092
dihydroorotate 50218 92584 278213 179120 108183 325075 164803 237059 243259 379083 108119 186234 435797 147312 469961 108767 373791 188336 151188 86977 176711 150382 251385 145355 143916 36459 74388 69603 113574 206518 68614 346322 228734 258349 420002 293517 422120 215530 197898 116761 363680 361029 309541 260167 344754 189452 237022 345514 94754 470633 184485 353074 274337 379473 65566 22591 113880 34843 70880 90709 21100 169640 283208 232704 184359 210934 270633 252928 153763 216531 267021 184644 275957 361489 377503 205018 385661 142626 347160 168219 66787 328430 455627 624159 818775 568811 259721 282494 928383 153675 391268 708332 914118 561761 918477 271059 509420 287408 258542 279916 379283 412587 292927 172453 247571 240424 1343071 261672 516355 704414 501146 1160295 977248 1610500 2513276 243916 877808 685443 504978 507119 251587 346932 848288 721672 573686 798856 700743 772111 234212 506054 1188441 145015 1349144 1066285 1514695 980222 1770957 661958 707397 456124 1362302 531362 1678824 323824 577351 452445 1090105 340599 808450 259986 556878 626612 441479 655916 194514 320109 546701 467827
sucrose 371019 5114489 159083 438920 208476 589690 3391565 5831949 53570 252883 256963 435254 1600731 281964 98159 263659 291113 31957 7624096 190224 774110 72329 123745 303911 73327 25586 932846 394858 649447 223266 164791 1022812 901351 135810 215898 680153 224834 350696 652862 60323 64493 283231 964563 224143 113961 87761 20154 31426 616431 574976 174707 665276 529729 271850 5260919 241584 424197 365330 999766 357622 3332781 495820 8890639 1793223 522571 142053 179503 2165443 2146868 1234780 13102221 362386 333208 1368988 1440066 573205 388662 468464 871404 1126539 723994 617042 666282 1341979 819248 244105 164921 653932 237508 2085712 1725363 3684287 517990 820606 947308 431411 290281 2763653 2331493 1805296 575889 385676 211049 595072 896797 401602 1378507 5415428 2346814 699194
allantoin 3380068 2717323 2675068 2256311 2513727 2957819 3187794 3255432 2209674 3687731 2470874 2256157 2893063 3602326 5072572 2919750 3287925 2605974 1030456 3475788 2416289 3049878 3075902 2416558 2231583 1534582 2533673 2237707 2000180 2351572 2048810 2577165 2256727 2128914 2685180 2677270 1881748 1298847 2321838 2214872 3356319 1144353 2719261 1924748 2703673 2594580 3501715 2779886 2977702 2774086 2692570 3245526 3432910 2783401 3904897 2941947 3217836 1553625 2802390 2517122 2573341 3863395 2513838 2495030 2323946 2128092 3414168 2406827 2646066 2890184 2280662 3332138 2467468 2992412 2845487 3518878 2444163 2485307 2760918 2247896 2752302 4038300 2502820 3402729 2949099 2696127 3096669 2627805 2279101 3391922 1692766 3533659 2782775 3160840 3670779 2966941 2049884 1536108 2292044 3217594 2851631 1754224 3102481 2887172 3098506 2417899 2540529 1575161 2400252 2184254 2373273 2865813 2900434 2322656 2683914 2672249 1853919 2572681 976976 2200502 8735659 10459563 6447294 6661418 6009148 7071917 11167593 766022 9882995 6987563 7527036 7208936 7903056 9965750 8408418 9794549 10223598 6802948 8988272 5815292 13474878 11700181 14798377 11019028 11986625 8641179 7636817 13051718 9643407 7502448 8366759 8731437 9083614 10850920 5028758 6207561 7080702 7178855 6867314 11112080 6392031 6279142 5617218 10576163 6331861 6554128 7868849 7542811 12836185 7228902 9234912 7018955 9513084 9568207 8580152 11602774 5754770 9828011 8235960 8770861 7411030 8060355 5188826 7123045 10556095 7032392 8592098 7752811 7120301 9267060 6166454 12830438 11425141 9935298 7017876 8438803 8603906 7339449 10572151 9096810 8527214 9128670 11028920 12163953 14143636 7897007 6146818 8950705 11444126 9839372
xanthine 1593033 1689444 1896072 2154270 1639771 4059221 4260418 2712536 5109030 6374132 5623977 1308726 2746486 2833275 2541499 3696078 1808956 3450740 17020580 8225329 3123792 2631911 3854323 4832125 2799956 4081709 2469091 3669619 2108180 5057828 1859588 3557282 3150787 1946206 1856366 2772077 1992089 2393234 2925800 2502087 890783 597848 3346736 2475179 1388294 2021623 1474787 1748108 3274839 737106 1361670 3344560 2003588 1567165 3361014 2490213 4503588 4233763 1856058 2949204 2957292 4368509 3385362 1899826 2285983 2288052 2523077 2266033 3093880 3627787 1632896 3626620 2628600 3021231 3081383 3001020 3739117 1468518 2283431 3062702 1296857 3588095 1563046 3218429 1792941 2609398 5061257 3466737 3690670 1254705 722824 1185540 753661 1742961 1720441 2161800 2262971 4655348 5492669 1469933 2470469 3607432 1998891 2548596 2102812 2020582 2630698 1984988 1560648 1530721 1437148 2017825 2293047 2198920 3532762 1552803 1231112 3511842 2202159 2019143 11420826 2693189 8393619 7254176 4903852 5053194 3917297 2857401 9199501 5057164 29904816 4109982 3570825 4192600 3706999 4646470 16453954 5033674 2353070 5295696 3104718 4729477 2217344 6410831 5488330 5238381 3839948 4999508 3436630 6668596 15342242 10174311 9434321 7094712 8246631 9093023 9602406 6876297 4705337 9316038 7658636 6806407 10540523 7777945 5943734 8261071 9566446 8281353 6282148 5409777 5356434 6073664 10184397 7657428 5515169 5115977 1901058 3649349 9055048 3018596 13846079 8937860 7632957 5374294 5661312 7223939 3090565 4269253 6927280 9558789 5864729 14389928 9351109 6633011 45914322 4778534 9501870 7607304 2597466 5614178 4655284 2728652 5272363 6601075 4162045 3984811 1737160 3126668 5239790 4442039
glycerate 25471447 42087990 31722995 38312598 32799355 64124045 39797516 23844242 41932210 58957489 25914998 29960754 36837467 56146045 65175602 52560649 43789234 43742782 56893038 50793789 35533331 47028100 50621511 23871021 38148614 19015248 27786548 22003997 20508700 18127922 30531761 43325376 30227819 15418719 47234411 37501573 23161386 16846475 22418916 30716275 46433966 21973798 46720361 52941120 24946016 64014488 57470886 43290941 26016386 20902419 43423354 42381400 51341447 28878738 47851564 33171747 30426410 35773339 51012226 33720872 46814061 48239603 38386976 28223547 42590367 30895099 50217023 39062335 32935768 13441103 10380128 45376561 37161091 41495529 36773680 64068091 31108384 31058822 26346493 12112923 66583211 57350026 41043014 31433928 73008505 26288656 40733783 24276346 32494049 37154783 14992334 37805277 22284364 63046609 30884473 52086001 34591724 26375288 28815793 36343656 39521773 25138536 46285448 37797059 31353988 31127165 19319671 30691738 32653969 35474109 23401811 20848728 41701913 27738084 23373313 35882783 13051174 29677577 11325830 32293763 111301506 91588221 80948093 84773423 57060455 53733441 40490738 83924226 33177160 109412010 54559482 72924655 111257474 182234510 41240211 108591778 73202798 71776397 32341333 22210144 76144496 98496602 96439129 64818808 79033001 48084623 37749760 102700807 95363397 86902062 227885949 124305918 171457177 128497019 36666241 121790446 117875247 158594513 162447994 156967994 66036632 76153548 161132266 111835178 144448974 65110456 163410466 97326895 125618455 109964352 95049801 102899191 179301764 58325523 53492181 90801098 68149450 66903018 117023294 40891618 110058383 110051581 164759471 99164088 70622283 89781728 115122128 36104844 98914761 98239377 82905421 162760142 232195869 153330712 100898353 121737396 80134568 32607049 121982209 99768958 92436492 80700410 115012277 150023428 146472811 58477166 39416625 33938891 162666477 99424141
N-acetylmethionine 977852 765220 452049 1075596 337396 785117 1227987 1293509 845276 815111 1021381 1003459 478964 785623 881955 810310 696699 392828 891449 876840 671040 573524 897206 1732244 705965 673695 254018 442028 499073 854736 595383 481197 511619 340643 442271 545031 1097320 573782 581929 551873 516279 181223 452968 614525 698583 588657 374954 529865 708387 1126153 533961 995872 742011 481068 587977 490804 487128 537572 482872 824250 837691 811023 765613 772482 361699 388965 437937 350899 463437 893477 333633 535793 376232 444611 474915 512003 911123 991195 538815 1228027 469955 388877 616027 352183 544678 651484 686799 509611 403094 586835 350471 1001919 776541 671226 878566 576513 627700 1171061 163639 722546 462376 559105 220414 825718 477103 848717 538871 659166 384649 523505 425522 489342 611667 419548 740166 351004 750648 922394 290166 312198 1454322 1077534 604406 1444849 1627170 1128436 1136483 128873 2996990 545155 1123828 906640 1430030 1388922 1277914 577986 1197302 1875066 957353 1626208 2131279 1316819 1060717 788924 1328135 1502670 1936341 954954 1084632 2554843 2661627 3032288 3165833 3185917 2667520 3167994 2398142 1950004 3115557 1815224 2038946 3961312 3179929 3236998 2694171 2337235 2983228 2385673 1878569 3340865 2663164 4081269 2713513 3703186 2604429 1139853 5137316 3096189 2764895 4448322 2542606 2096028 2292897 1801267 2002813 2570921 1627153 2460031 2080705 1765119 6010129 3586182 2710570 235418 2007968 2293017 2479988 1970749 2592699 3892238 1701601 3505100 2405079 2661638 2534186 1156964 2131469 3341126 2902332
N-acetylvaline 441189 351043 309547 422831 273277 363029 288975 443315 327018 333874 426522 342029 320013 370855 436540 380222 346409 212041 415949 424320 315096 321786 505598 444714 410412 253867 297477 330143 342218 476386 272191 353888 327140 299035 334408 290698 391267 294317 326104 311144 333831 164799 260155 371724 292038 402552 257353 274063 306993 546054 270496 393795 378953 285511 316598 292006 278833 286838 301758 363688 459557 445579 343625 389199 332130 297683 297045 291225 269446 412428 237182 302957 292429 299396 360490 331670 369436 368989 350345 402898 270225 367277 293253 272037 295344 226331 372627 316376 260572 305673 203019 362281 509143 331099 344467 287322 229920 231731 278436 294322 397464 321939 352273 399193 357856 373492 340038 280743 281995 287924 307167 325776 344015 318043 384222 283095 244172 406648 407085 245424 640965 382349 361057 398697 458242 413366 580568 361514 762930 341547 270026 581286 567246 627711 244913 362990 409124 518503 730993 452495 371922 635925 272128 1055419 376750 449576 1383322 1519406 1766964 1187740 863982 824064 816966 1317207 1067081 1327926 916744 1109375 1507467 817537 1438693 1005474 1366788 1462223 1496475 646857 1574112 1040256 1312239 1167023 1443613 626969 691062 1717614 1113883 1087852 1714044 941509 937034 1148371 1009454 1325529 1423756 1356960 884765 1273235 817096 934085 1399714 676959 1200012 759271 684069 1351384 996155 890221 1849950 1102295 1087980 1236004 447698 1561732 1027267 1332143 1297355 869616
N-acetylalanine 7494309 6200669 5400341 7276359 5401621 6356304 7792004 7476445 6935500 6349051 7797991 7311061 6625649 7229420 8085141 7023943 5819121 5326040 7520737 7635140 6352493 7430187 8300827 8014256 8489953 5700264 5294413 6482571 7221077 8876292 6605202 6969797 6289359 6102979 6801066 7242395 8112427 6572762 6056213 6220858 6124133 3198817 5807993 5519315 6931989 6992021 7041601 6416070 7125717 7363047 6263048 8118435 6664131 5803708 7215476 6157480 5833861 5674147 6098243 8461784 7728603 8090247 8759513 9357776 7483068 6107663 7410012 6055090 6867088 7979513 5816168 7941555 6031712 7779176 7481551 6963529 9105978 8064591 8437575 9178849 5826164 6943470 5525779 6105366 6188045 5703159 6799820 5878121 4564653 6488767 4771358 7503609 7625461 8268140 7698103 6141439 5553281 5831381 5923610 5837878 6818648 5970161 6375991 6739997 7530427 8602848 6475946 7655670 5995673 6582970 6869282 8788582 6916324 6802509 8777349 5347323 7051992 7221951 3788197 5076327 11612669 9157901 8978926 10870546 10148882 9298127 10098619 2383804 18831126 9303680 12273124 9749865 9285102 11217773 11988514 11149014 10697742 10231092 13262148 9892411 10444773 14935655 10390824 13010312 10389133 14388936 11805770 16739213 9728050 10343244 17091001 14898978 21637245 15313013 17450104 17280697 17434350 18387609 17535403 19233859 16909932 21700651 17979766 19886422 18825668 18538768 15171938 22181564 19439103 17543042 22831921 22670332 25186337 19554036 20402202 19316493 8312101 28233727 22789525 16185926 19963954 20452148 13641320 18772936 16336895 19799563 17448713 15666371 17791690 19278147 15954609 26529554 22012691 17884689 18414522 18151281 20260528 23053445 18500646 19976149 26540642 14812903 23003221 18842867 17237981 22881599 10069014 16682460 23063066 16565852
azelate (C9-DC) 989180 1293826 1118452 1147971 1765425 842597 402680 747162 799263 2430176 938857 781799 939321 1279574 1230363 336212 2953493 507902 104268 297042 496141 882075 879408 1016094 824085 948485 693939 1158648 692996 884811 1678261 838614 866181 433782 427773 529275 434439 519461 563860 598926 1092886 394360 1448379 1081284 1048411 351165 343425 452969 877477 1333547 575356 855446 2528917 1184916 1157400 996150 1278226 486727 337450 1158964 564926 642734 602207 393086 480135 838517 685840 513790 1045775 883974 858901 556369 512919 347195 533967 507470 554370 394371 360819 480780 845782 1160495 1482284 992912 1091202 873983 1929236 289932 504147 1016346 858248 867033 1433285 1070465 515390 1351752 1346313 528811 266060 1176122 356039 1151483 679650 733011 806785 622584 545699 696143 904376 959300 735873 532806 890331 994747 1178049 549046 438360 972229 1396051 727815 957777 503243 805783 647108 563824 2174246 292039 1326744 484747 763532 642572 2829265 428558 1185258 728630 878552 553485 2029267 1418195 2035677 562635 1050658 1434674 1176634 836404 1096448 1692683 1890703 1790568 3018220 626151 653825 2820064 3084879 1675662 452367 1690476 955028 1157127 474197 3860000 990107 1136735 786315 561492 574807 2670262 1714032 383831 2575472 565291 1127965 2667808 1554183 2610371 2021451 2575505 1390014 1208946 539661 810538 2644786 983333 716869 796754 954484 1161379 630104 792707 529090 2551832 3193357 2351969 3033739 476723 1332814 1583439 2094649 2261746 1493174 3590100 1717896 3840497 3322433 750141 817412 932883 1079554 961421
methylsuccinate 303786 271703 286303 395314 359411 581909 665802 485050 386784 435387 268140 346781 402580 380905 480806 508754 312769 585756 429542 326155 680822 533982 1091965 1169831 704532 305618 330552 333124 239314 306473 356214 351573 749147 338186 362334 430305 395785 285048 209798 777350 286949 137436 243142 343356 279367 564412 382976 481980 419030 278022 274294 615106 260150 276447 441457 465244 366376 550371 227440 229381 407762 517061 485921 541235 325415 284389 284764 249294 409514 472319 265015 358169 288159 310703 409984 335690 403336 336537 311252 706044 304946 373040 334776 293040 261889 299442 443346 581971 282757 247078 201841 270474 327034 304204 339327 395490 306340 418847 722321 236219 611924 299297 447202 561278 451090 416089 519324 523250 401086 304666 441132 439183 445203 300668 289806 296000 321608 661782 320297 369855 657975 449528 621067 370103 448484 1341205 1122027 540261 1697201 545918 273191 1302594 361863 377408 518337 693197 486931 1113861 628637 713934 476941 493648 944183 391861 604011 553458 331849 1626053 804284 428824 599876 518127 758126 1001576 817086 552423 1671543 488330 387262 569797 414655 752247 816807 670631 1681610 424024 726835 405832 475636 770506 598009 618585 1293823 465186 731240 981724 795456 932705 608138 1337707 810876 959330 364815 519163 655328 938972 714407 490075 624203 546901 451338 1135250 667601 528067 361122 593230 587593
ethylmalonate 14778673 6437831 5169910 13205261 7704572 15274483 27011296 5603343 7255380 7659378 9254026 9180895 17817139 4874485 8336023 26683387 9158968 21572244 17984999 11997087 14139135 7999409 56408444 31959847 36033776 9501973 7726947 13289079 5885799 5426037 6120101 10331295 41321447 9285690 11196527 7617680 13081899 4354667 4164772 15308469 15253474 4280795 8194517 4247220 8899696 11521591 11611827 7763726 6701923 8658085 7499356 36141958 8791940 5632254 8724890 18415694 6142583 6275996 12374530 5306607 7474098 16749776 17173847 13380523 8294466 4586169 13446639 6502033 7874826 11586946 5241238 8253721 7030906 7797128 8807251 6081946 7432000 7205084 9430479 17387060 14968875 9689158 12742387 5775794 9181907 5502754 11157948 8942963 11665842 3783153 5045543 4356399 8789631 10005184 5275434 9673825 3735443 11220138 48978388 4956837 13137304 4528542 5973151 6964362 11770799 13421069 11572239 34238310 8184535 8487683 9648997 7950562 7648842 7053998 6451485 11583120 11630011 16350685 3006826 7493257 16081157 8491826 40999823 8400475 5849056 6055955 8372317 1729237 33396152 27303746 7506978 12121874 12844861 15818424 18185468 24496629 17043581 5307880 20640541 4572650 12978765 24662899 9555048 28355967 5434794 12133845 5108928 9448591 4031695 5485928 20737094 15986454 17253836 11497695 13111062 28344886 16962042 17238446 17374385 27522835 13277872 21104545 22818749 19818985 14227720 16347821 18661575 11286427 17427906 14862042 33053955 11520973 18715324 20275914 16989091 26370367 5939505 15170895 12516931 8975774 29031053 27350951 8886119 55448592 40100519 35704877 26936275 33064331 26668853 21338468 45445954 82896045 22279146 17614301 18157397 21565974 16866482 25393317 79402841 25635809 19242118 10810107 16107261 21542740 14989960 21693668 13549959 17631732 13950768 24426217
suberate (C8-DC) 298237 268969 285883 193479 481397 231765 132521 140734 223211 464093 227652 257339 245786 262189 310724 104713 859006 147899 149724 494543 184537 1750024 261529 153410 222733 109788 107001 169800 178330 245042 169817 560419 104380 159812 291839 137277 975060 243383 81847 301923 151339 212533 107022 96191 334400 353616 179867 316490 547237 318251 282059 281589 338420 79155 85590 318198 97642 186753 355857 114316 124191 97676 141550 93800 139541 171086 109877 53404 93665 165309 61975 177853 221960 109276 207927 176046 252994 366530 230990 180874 200016 444245 82489 166852 205874 223592 174292 377917 211695 205454 316238 415008 79038 85353 269015 199361 205372 137705 572841 153009 213889 211314 107322 195556 190381 185846 133826 203356 158751 183850 83307 299469 2715653 125524 92877 605491 363490 122951 729397 304305 469322 319616 842127 316500 566951 239152 319399 503612 558967 691866 673477 558742 892644 571831 443448 172564 383450 1352297 199086 314427 212313 423094 957400 911949 428670 629845 547318 719559 498546 638081 541801 495933 173383 220826 148351 465773 587721 371808 269830 210471 180982 263505 658472 526215 200370 727872 433727 834756 309967 222793 316696
glucuronate 3234877 7699256 922303 6202688 1740594 2166213 1482569 5892010 6570098 2404881 1787463 2924820 1316344 8247524 4324075 5854020 1923948 1196362 1972914 1714124 1161913 1237999 1325526 851413 1280957 1011261 849577 1900694 1415579 1145705 818281 960049 1345860 2474861 928215 1031064 1725087 930604 1050035 2038187 2843095 552241 3304152 1017780 7573516 1574131 8434339 1315162 1528223 8486598 2876427 3407026 2432431 1238761 2454622 1382438 1284429 526627 1234851 1501020 1001671 1144262 911335 1705046 1127846 776477 1430100 1003426 727369 1040358 1344840 1450456 1044454 1075906 1691928 1209386 1392571 730872 1474445 1628984 4440187 7748137 1389047 1099105 911794 1031458 801526 1153711 812589 5985224 2524916 1206205 6330412 2570012 3316722 1889707 3276870 4152688 970491 2125956 1353134 827394 1084781 1190186 1317312 866122 908498 1158366 1561293 476745 1747072 1019652 1080023 627397 754343 708410 1894886 2733281 508435 1148986 4089979 1809802 1328860 1852992 11965752 1414453 1839234 864877 4131245 1580177 10772005 2401682 5651342 1593356 2188154 1518656 5910371 8865696 2796823 1312005 3363254 1836407 2154095 3010393 1454164 1909616 2072895 2679131 1970010 1758538 2256691 2140771 568009 2206086 2032470 572161 1141429 1001005 577981 1179246 2800013 508207 1148289 1430971 2068031 1551298 789182 523227 573452 2153398 1687520 530212 293942 2881293 858239 608751 1105017 436981 2247138 1940272 2520169 1511949 3348798 3965372 4690645 2245488 4373608 2796348 8931728 9817345 1005555 3395856 3112907 2749244 4744012 880430 1459281 3126912 1346638 2888815 3438903 2043417 3263630 5518120 2123221 2448259 2603348 3859512
N-acetylglutamate 725358 317461 240056 429526 171197 522753 528772 518176 279645 647764 317672 176383 239846 403355 429109 343968 334908 174449 861190 368153 289540 242295 253389 267940 208346 155247 273291 209792 221394 191740 111775 237737 291579 175486 272130 225005 249273 231309 221467 268253 395860 122523 237593 286985 679940 325547 374729 269610 455779 363311 272082 501939 383848 257250 343435 257833 322329 187710 487028 203382 247250 341403 213736 170117 217269 144948 207220 193588 185939 263100 131156 184572 232363 168114 222999 204955 269638 237011 179188 277161 244161 297197 748004 223460 316831 277472 341170 178887 178461 283488 281294 728913 344901 299931 354783 397013 228143 94658 168035 193890 248840 171491 265096 382651 199925 132523 269469 129772 146406 119575 166891 184461 272281 167826 237600 133416 215274 299077 91383 149531 940666 2001238 440044 794046 781587 1017551 1263753 68246 1920741 560078 1283827 775620 1757180 1636151 1617982 1811662 926284 818532 2846878 732024 1426445 1687263 1393951 1241046 585704 1161532 1462145 1120969 929073 986544 638725 1060949 833791 616075 842980 690003 545440 539126 918691 623568 539837 648643 1067724 482578 512539 548697 815040 1030288 483559 1188680 414715 454490 889915 703733 994816 431831 2229927 681690 597612 794055 870997 656648 1012941 1063605 1023376 974493 727056 525215 877791 500285 1188784 858521 563280 646013 555586 593308 915301 747384 586215 847194 835943 452957 737069 1117497 1627030 884014 1291936 769817 1008810
ribitol 156463 106771 96689 99000 76843 129154 122686 92088 83440 102870 156126 72084 80245 95430 99031 163462 118599 115505 136161 161683 100838 109981 101906 92948 97644 60878 55212 91073 78497 75684 246634 88410 84639 59420 74752 103538 70912 74638 76515 71957 85787 44403 103195 63604 111979 108732 91689 104679 135792 131695 97732 106026 100004 102565 97854 99914 118629 73095 81192 95586 128778 133471 74371 124381 150921 92256 90345 110265 92770 121996 73888 113574 112453 110198 92862 140576 115619 76978 90067 81130 92353 99132 130405 130413 114218 130310 190021 102466 226956 111959 64934 80439 121625 101310 111829 137259 95267 125950 105933 109833 67550 80560 108702 92217 92812 120647 96787 96066 89619 115343 96696 92448 167517 78481 79769 149646 78490 99992 45991 66703 153020 154391 121624 137815 161553 114385 279009 230491 257916 109667 432656 158950 161863 254515 71038 119033 192199 210772 250008 137967 149494 115662 176106 133849 153291 336504 325011 548999 391437 391998 532432 342139 322298 646614 284377 303034 455582 519325 466158 534736 297383 466073 231276 356443 256780 408679 376697 1395924 414877 334352 342518 186693 414437 418938 373701 324859 472388 272159 744838 291039 340152 342761 250762 251074 239485 263136 472065 600182 393694 384590 479781 220105 295366 273267 392582 292346 242779 544355 372395 561020 290390 197107 266507 460994 672621
2-isopropylmalate 625077 639378 188454 709154 188334 715707 186562 3580739 406150 350201 147462 1189193 485339 193820 1462450 61943539 1035094 415086 1200669 206769 144242 285661 207533 573692 201100 148272 988287 127764 184473 247961 148963 438637 272299 245908 375733 117035 333661 366508 126726 268522 86341 874588 139860 531301 309771 276880 189024 345751 248025 287645 204767 175007 108338 199498 206718 60132 138879 98226 112308 233187 207987 112680 713455 695664 89937 171099 235532 297533 165941 249732 563231 118221 93388 177424 120231 525588 351294 218702 183332 331421 68603 288938 52561 169024 218217 143796 114669 210032 150129 187952 226029 146524 198028 376375 234425 544849 966991 423320 414173 1994722 3144395 4249893 1045742 310033 252016 779451 1772885 5229788 841100 1821484 522805 821107 859190 7665933 798937 1716185 187020 483342 2139875 220092 2874010 1049980 599901 2548467 440542 3402163 3361554 2264144 891913 540505 813292 1392648 2385024 19247022 1790432 3061080 403516 424475 538568 780063 2394593 414502 299805 401986 154879 2675208 787477 200310 3377308 366179 461944 978697 973258 1877061 9466844 286366 1150114 324999 9126408
quinate 226719 74802 203951 124386 37306 110892 1018558 21082884 997021 633891 63777 278108 200709 222312 325871 426745 326953 1739679 1469797 267872 248360 286806 233324 4824776 266153 245064 508552 95228 78614 195705 49484 127900 779315 369900 87047 556561 349354 1457152 92602 637225 291971 492000 166286 261361 222352 86244 116720 1118562 598286 101471 1039217 288139 144594 1540261 474727 251028 70658 34980 115609 448710 2140197 42294 95221 1400318 4285249 162494 56728 84434 79452 440025 72887 211583 640776 942341 76741 8142544 707692 421487 536558 49909 156998 1818521 127277 905551 275839 250492 324206 2790110 3594185 233715 3007001 1391673 1736262 194049 2751019 1266429 8003473 18638386 463376 658851 729384 140161 2394813 346846 13656322 1066047 357884 342852 203698 2294682 3163446 5378882 395968 3097218 577883 2859347 6356313 232014 1602812 6227980 6794978 1450123 917048 370199 343084 414839 4576229 469949 3123486 5028761 318753 537191 1276231 559566 679797 2347736 813306 522426 1638776 449885 1380907 8820869 1541910 2771508 391042 6306873 5452971 10889631 824696 3390734 4169610 5326313 5945877 717471 1665795
maleate 3471709 2117198 2061830 1798164 1480568 22832155 2823266 1539772 1258769 4103058 2469849 3034420 1128956 2410045 1775535 3078844 2070125 748783 2609626 1364055 1670535 1675918 2122283 1759547 2123264 1790904 1293421 1384085 1138873 1089232 1754562 1316899 1682018 1192466 1339300 2001114 2049587 671942 1324682 1614185 2675717 1709378 2775868 924744 2660644 5187958 1959199 1174946 1805850 3551232 1924337 2697347 2972581 2392410 1764438 1172166 2035075 771311 1225999 3825941 1738268 1488197 1629002 1736947 1769640 1249091 3809736 1429371 1581188 1954615 1504790 1399680 1916085 2157662 1073428 932551 1325620 1896057 8129910 1737077 2106533 16626796 4631917 1413649 1995998 1100007 1973108 1750037 1140547 1909544 1746216 20367926 3645936 2472667 1514056 1574411 1368156 734894 1365613 2302493 1439612 1427147 2346562 2241703 1141149 1201298 5458637 35355693 1177375 1064940 1185408 1181209 1668802 1395778 1684188 954698 1851546 1661116 918893 1453968 1290397 7030440 1376477 1291615 1411264 1440648 2119662 2194083 2225557 781553 1272292 1488170 3199774 1105029 960546 1212389 1545905 950829 1614852 1145951 1561004 1872827 5207100 1348514 515673 898287 1469242 920879 819938 616507 2040750 2586326 2306805 4257943 5529798 4303907 2530902 3795680 3188751 2633728 2480572 2182807 4130011 8502011 4123451 2322684 2055006 2643530 2307068 1079382 5759400 2075879 2474371 2489703 1883661 2702308 1271598 2555728 1938702 1778356 3885448 3445504 1662353 3335302 5741920 2472940 1450310 1298637 2114266 2468378 1486486 5159385 4344980 3186292 3286142 1690747 1427689 2556456 5406899 4708158 2298402 2054073 1720851 2076366 2783475 4380711 1351665 1915465 1652446 2753585
N-acetylaspartate (NAA) 5683381 3240676 5369482 2777811 2863170 5356060 6518778 7555549 4145697 6184506 3133112 3767320 3876831 6783313 5551914 5090841 4645287 3364908 3382056 4898690 14774926 18894659 9908180 22255378 7503615 16338275 6134579 14360965 7548849 14587520 28496891 13616698 16855757 5288351 7937898 7575011 24843435 38271222 6598573 7083449 5150157 1963674 5767920 4699223 7870735 5890997 4590499 4211822 5135031 5612257 5242918 9620552 6453609 7295396 7277526 3887933 5758080 12490243 5523408 5610627 25413345 21266821 8746962 18321642 6501907 16213364 7597008 5250780 11686224 19880237 18498617 19468157 14491598 9697026 9155784 9303416 9975111 25720615 33958971 7408525 6883317 4539723 6751103 5734230 5388432 3587151 6664419 6012139 3722497 5249666 3396221 9978864 4895813 7156025 3954989 4537956 3358788 14487822 4466257 5140388 8244007 20911716 22617039 7627857 8407624 9664100 5872373 7623183 11242705 23004313 14608534 13321108 17322798 12750860 17967700 7681063 5095209 27751482 46850958 15206897 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
erythritol 990473 1095764 801223 1322529 704865 1278157 925086 891632 770677 988662 1190213 847109 874794 1166075 1189618 1250568 1271331 913450 1332464 1182768 849791 1292523 2962804 883223 1678536 654960 950514 1127311 755418 1912098 2528735 1263700 990263 987363 999457 1340716 671863 852945 525666 998940 935736 694499 761576 503397 889584 1124516 1042505 809416 1368582 1243263 819762 1071663 1048225 704708 882357 773923 964380 958466 626058 1048359 1215411 1204479 929404 1294434 1390797 822808 1432556 910381 1004088 1155786 667858 1439350 875852 991772 889799 1762083 1138934 809421 1357506 1329285 736692 920077 977878 849972 873337 996574 1101984 913579 774906 942435 589012 970552 1076721 729967 764937 913570 723453 801576 767082 781989 775330 792837 1313350 801561 834521 1245020 564777 1168556 734739 1356732 1119504 2339932 673546 938202 962331 1214798 793963 867965 849212 578999 2380133 1403289 2402561 3378765 2748027 2820988 2738641 1284324 4599403 1799894 2956105 2022055 2262448 4955455 2272753 2704772 2575210 2681779 2010026 1678652 3017823 4963904 4185549 2804857 1661109 1974368 2102201 3755688 1862829 2107953 2267183 1527893 3443776 1501404 1857918 1984795 1827763 1810390 48294308 1568000 1765384 2713486 2881867 2610346 2355798 2221735 1693232 1570867 2724612 2142973 2506323 1875765 29364413 2518588 1996432 2105552 1217663 3100182 1522611 1645128 1689009 3212044 1209300 2404399 2097722 2313374 1895948 1620819 2030433 1815348 1906680 3482427 3146249 3403634 1687464 2953610 2915149 1855377 9973559 2405268 1741197 2887914 2948908 3063228 4156307 2654991 1802136 1732412 2903432 3742761
adipate (C6-DC) 246769 188369 217626 343029 152405 330637 340944 366646 436498 437055 554852 229674 409937 263655 268468 179395 239923 772188 263567 1646980 7788489 1122804 280954 497507 355401 278588 480517 399177 260956 2235966 2179931 284402 403075 669852 509742 154692 367880 3255183 309552 138037 270703 174685 279088 349874 302343 214922 351609 297705 265264 323912 457400 317966 255424 479032 324316 351748 153782 205425 354368 422157 8617223 275501 177628 348824 348665 401398 337655 227231 243201 322091 825858 246509 1982824 1662620 684020 457502 219516 451348 189642 243839 828936 178354 359067 159654 186887 204024 200886 140638 337252 256136 211764 173252 115975 327833 186167 178419 243659 140223 583345 243113 6384169 1563137 332618 338388 955463 275265 791304 277029 2868770 522897 548294 400408 600565 88577 448092 11602816 151826 834358 434043 277670 365037 535449 370938 594759 801743 280946 338228 619430 875461 1041440 469583 243234 443910 156682 579989 616388 754365 698960 381261 340648 190662 496629 286781 160914 399138 828873 473842 428370 713213 593218 731274 648052 350371 503176 261109 373164 271728 360085 324195 1336228 475034 495652 386710 231259 381846 411512 549559 672158 432134 314818 811873 816540 349050 807591 1057344 723107 381729 819189 538422 742403 669413 241227 527515 555655 649297 397769 1207575 483439 609087
"1,6-anhydroglucose" 324517 808705 434416 1027955 574549 2862256 170073 6601732 483868 361903 249523 3744094 429787 3041824 1161322 203647 2272262 887886 402090 242498 359852 156855 323961 262518 130793 143747 178667 422837 364936 451331 685050 5173052 979880 609805 438139 251144 628588 1572701 768811 2851629 300460 868725 540160 852007 599674 2836594 791375 137786 378312 240251 261738 452960 200739 289767 659849 882327 563835 281303 522709 815442 869494 1854305 943567 2658099 937622 1231725 3581730 384280 2515304 390575 148587 1506182 685478 473223 457065 1172839 1837736 529361 215300 106609 345332 189999 150784 210106 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
ribonate 4310380 10434636 3741784 8551568 5820040 9037494 6078825 4382302 4599132 6566447 7549668 4604763 6966299 8306478 8076555 9553560 3585527 4146484 7217389 8455505 3621430 7938403 4462059 4984414 5495549 3652875 4340533 4437251 4448782 4788129 5105914 3803634 6594757 4244038 5602861 3750275 8674875 3447104 7523904 7724887 4093134 4704620 4531266 6747311 7742591 9188092 5213544 4338783 5006034 8589624 4932847 6901587 4837609 4625513 4622132 3851870 6722411 3753574 7089449 3614718 10087994 8281681 4679747 6927915 4225990 3711650 6241733 4932764 4449488 7850925 6951744 6095650 8577241 7816949 5757697 6565003 5975203 4364345 6232653 7273589 5163658 7276713 6958815 4305290 3298975 5684666 4418040 4551960 3978264 6290172 2705868 4082098 3530408 4213477 5389369 3799440 5664145 2683989 5428230 7593863 5943352 3235291 5677953 4310249 7185699 4257642 3072354 4067712 4895704 2998264 5177171 6099790 4487561 2844538 3901732 4674798 7632863 5343347 798348 5159394 21509133 22202442 14484365 18133234 19306716 13575319 6053799 23966311 22500070 16295704 18730345 13333155 7832307 19130368 13055497 17185383 15927196 20350375 16941041 16698729 18415205 20004206 15091057 24898463 13482173 20199805 17536357 25563889 18968332 15949634 14325160 10641332 12398573 10794811 11789775 15191323 12991721 11769932 14730335 13942926 9090121 12637106 11621800 17736782 14200888 14594333 12103091 8925428 9461455 7840871 11777284 9179003 9511910 9947133 11858572 12505839 6045644 10952124 8915683 9136456 10635728 9661484 7975616 21702129 7612016 11635353 9745094 8335313 10028676 10095254 9749548 12486107 12012618 9730777 11930561 10171473 11059379 8592037 7854625 10342798 9794794 6777624 13480295 8262994 13424689 9869924 7209294 9768326 8729857 10906577
threonate 34424681 85615435 40204423 54701378 55721523 114446779 84170045 62666344 61762450 104870232 41055734 47659070 104203674 80384049 128500168 109361558 104492625 115494255 268943179 112452379 69447769 144697732 171294566 69082196 127703589 40182529 65591199 88517052 59407993 30465910 70131411 124975378 89928550 24371930 124231349 128303423 44078196 41501217 39767431 126213295 78131798 44203419 99845019 83251504 40120159 122018860 138322688 129859912 35219176 44305172 91991446 95032653 128317821 52705047 78865935 108955534 93719622 102446538 117592410 58668543 178412691 145914270 116438164 87763394 171087190 99505452 165979620 79593093 123973544 20292441 14337995 136639803 102556798 109769844 85430744 144890301 83810806 142952949 33271825 14534985 110224091 105797534 74601940 96283473 115733954 40502229 98769621 53171178 38355101 74186954 25497546 91990368 45470408 124086305 92528361 140772019 102551943 31490837 110833292 104849469 146784348 81363150 126683192 108449579 93873586 130572599 50368693 121751340 110995488 103158201 54211646 43229097 135178143 109427216 87770166 116858008 18411668 84749417 39918940 111662127 252451539 211114767 217766797 202899709 170272643 117056812 53435840 52432601 31343215 197357384 81770427 227476238 88815965 341374154 40757214 246138847 217017141 225305828 30640949 14840838 90268553 134330181 112333235 121604733 43623671 36344338 38411685 182320912 174913797 136025065 740576530 396512742 466460626 170094695 42151046 360003152 340784506 172497603 428321797 335331603 164886105 133422508 477577231 253500412 399568813 123763118 378963148 171505405 216940068 192090872 127195001 87486635 259111245 75600980 55741437 148363033 143531964 109570825 199441634 28944647 404427834 350828071 122260051 301276740 128072810 247651514 250281228 41236601 270821016 272365868 248716781 189144756 316685358 416118710 481638567 366953481 189327431 21068834 246305877 206783896 103827222 116623337 186633554 232511959 260989057 92200537 46503218 33239932 215628271 215085885
pyridoxate 2292843 6049601 2342975 2288315 1813973 4063826 5548161 1995861 5214923 2552906 2396646 4339938 1343643 5379324 13430871 7242335 2508004 4706453 3056466 1670676 3360842 1597552 2308957 9405823 1529240 1133806 2149604 1095498 1350869 1558248 1547285 1381696 2247184 777171 1671551 1589501 2068009 914532 871445 1060971 2840779 4195835 3522857 1880534 1634195 9461284 24784054 777514 1874727 8876774 3658871 7701945 2593547 2809035 2997917 1442572 5240955 2208361 1151972 1185889 14142688 2361530 3702141 3341769 1705684 1885700 3194522 547941 1796239 1775453 2059456 3057783 824036 1232512 3762313 1670672 1923149 1746621 1868796 2061230 12766279 3616598 764645 5428567 3665141 5188566 3554766 5880063 1929127 8702303 2854753 2346776 10302044 6178086 8460281 5594017 3847717 9035022 2632965 1603232 19045915 1365116 1161073 1507294 1572607 11252726 1353744 1796346 2508167 3297896 1156552 4528897 2663390 1182933 4316695 1743500 2409145 3372308 1694071 1172360 4522361 4823994 6784412 13067876 2719244 4787931 1262639 775524 2526851 2394464 4844608 2587324 7145529 2833717 5604399 7994445 7620244 3800459 3527929 2768763 2785624 5434741 3440441 2278502 3083765 3254619 1231036 4654616 3801226 4810028 12823560 6587616 9939934 3423084 4211966 6367765 8116000 13010736 5737837 5410690 3513453 4962793 10369040 22310641 8431247 6993536 7257349 4814134 6309737 3551092 4676160 5333724 34751406 6759068 5153198 7528873 4216583 6630373 5199860 2913911 10831563 4855884 7082605 7790588 3894380 2671809 21213341 11413112 4612893 18654803 8978090 38396796 12649813 34447558 5581575 23513452 20139673 4584114 6943943 3865491 12609622 5267969 10273925 6399704 12359679 9081799 1951881 4256380 6647208 29135801
3-hydroxysebacate 133828 60062 49896 201676 129988 88867 52200 122336 75058 28674 140355 64611 35215 140199 127036 1277787 143597 2422787 1031232 453639 85101 323766 145010 160790 125131 1345752 63107 153460 267149 288386 103718 1555858 86108 206522 28934 31664 72044 207726 140274 125618 44874 94774 34039 308240 1987713 325931 39197 92928 34476 170549 108280 45848 141534 142638 422389 241252 431024 176409 303802 37746 77834 61387 50634 36486 130430 28159 200499 34144 318491 171543 392588 1047041 183565 224315 262858 256132 100380 133989 154401 110071 259798 197250 171696 6529006 87748 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
sebacate (C10-DC) 299258 372492 420713 88717 211155 130772 205953 299858 132455 475745 259514 233667 234264 323623 116969 38961 267228 79338 125591 614746 150993 9476152 465231 468101 123145 111761 158841 166275 263846 144647 1288994 91398 124210 213025 236257 81385 104048 1530147 286284 116434 547704 74894 285790 321840 39037 35977 148575 399678 173975 494234 528462 551443 102491 198504 191675 103125 73027 276052 62706 236075 1374937 121521 68769 145383 100545 137483 150938 141098 124342 57947 190422 255812 50407 332168 204689 158141 212360 187573 417003 489860 143326 235901 128555 183278 66690 124350 312571 222479 253566 392431 331658 92442 227687 100611 77481 157515 241503 251557 242734 381281 1195305 176714 243464 165133 174154 166870 190850 132560 77951 257943 147782 226137 51078 99545 11388347 140484 96484 455870 267707 311230 457654 515413 612767 889571 233837 367033 417580 1802946 208449 720509 279987 453459 620244 247180 731801 426858 642157 212366 557832 318980 743686 562534 592923 576148 722291 270926 1086329 586444 354716 604251 664838 443872 663526 871076 420563 501139 504554 451107 210624 449047 308700 207392 815635 387296 353611 431140 573311 645570 370853 653532 575796 422152 312185 312950 329665 472073 483562 517672 417375 514894 337137 1033347 1099454 1786187 1168216 577764 505762 213555 482949 396921 313203 453669 470364 588804 470593 846846 297080 416102 469574 565988 528392 637982
N-acetylglutamine 138491 84780 89096 128436 63849 123119 122350 151812 95351 199855 65289 71536 49305 88767 107866 128029 222011 179496 162740 76091 79046 220994 98813 233789 68670 137412 116701 98981 121003 73968 160733 102838 71169 176385 179564 155641 72403 138113 172640 83761 65994 123915 150974 134014 189520 217343 68827 95663 156870 94797 201826 123425 151431 102000 65040 124414 97134 85327 107511 168784 195192 113198 213727 240787 93966 212037 256715 135898 196923 78174 128125 160140 114720 89289 104682 237938 171060 104912 214876 81331 111636 211102 106353 77364 154377 139100 118996 50079 162381 72962 129455 113572 88796 86333 233431 157883 51928 78031 143661 134969 123934 112284 152834 128617 133849 93466 197283 112713 166882 82997 142503 178664 177230 192577 92575 82116 113693 32794 83863 224915 138368 159811 122903 178615 126473 382913 168893 217369 225113 250938 319004 90418 148025 290158 291440 339051 447479 429921 183835 444585 427518 549796 370883 348909 170285 525294 165334 178056 128143 270426 275757 329495 341762 270873 266683 373922 538136 345392 247537 235180 419757 281068 414286 207541 446391 328118 295951 515910 250471 320381 391582 447504 396340 561274 225089 418131 454184 426716 244390 282532 321901 725838 208427 499969 166270 465688 295854 436990 250903 193238 395588 207232 440498 736056 249030 377798 198162 259919 449740 304415
alpha-hydroxyisovalerate 59839337 29990748 36632382 46299407 58925528 29797373 74537856 44313260 45034140 29700414 59054263 77445218 33435259 48934478 47671125 76476257 51380725 53474959 28061652 56362498 48197690 30911715 39971753 43703516 70780877 24810657 38430571 73463230 29558045 60818499 31491645 29426361 47553493 40721950 31912538 44400054 72224550 35077538 37659200 35563897 36773821 11103950 75265033 39563351 50350116 45039635 28069421 36627170 38769234 39932943 36797909 56479641 32085589 41669877 59254101 33557467 37453874 17982427 52366436 77427531 21974982 35015101 31866372 32064239 30805602 69575863 36675035 39815635 27814182 56931353 42522108 48372776 45911252 114473270 33479192 42194931 25678830 35662661 37686492 30475630 53369146 46106821 45038309 37641072 34194876 41780758 42952967 37956746 51306798 43213310 24789189 17877920 43216496 29946939 33422397 28885135 61831178 26754444 62338507 48208965 44437698 32414515 43924953 102184978 49870713 32329221 133219013 38688314 49141841 46605826 36834759 67078595 41801330 48579324 43217983 24560798 76372298 30431277 20888860 41956517 167505849 51004984 69607232 84002704 107986210 71134162 102788868 21534492 154007430 66406917 121068785 85124529 82774521 88127338 84738492 95793964 97444013 99877451 64363050 107629543 99356969 119995427 84508535 151444366 137393727 191207947 55612832 199626950 96856313 43068557 89473921 99177456 129875040 105325238 175355602 71721825 115468338 88107358 158336531 110929469 79121254 152760486 102480645 112608110 105657168 148341307 166027127 123597442 113993432 61756410 126700333 146086023 151383322 181691558 213508115 227732689 31160623 136028978 64494733 112721581 92110129 100211302 90210988 89256093 179949121 67500270 57483782 127975280 74357572 155321198 92662057 196013515 122841233 91571205 85922124 87540199 105148625 124753261 109545816 216690823 117735351 48683371 135751505 111581579 79518979 132479712 79738002 88412731 252055947 142999395
erythronate* 69834114 73443750 56073432 79235824 62966767 120638038 85597338 60830765 78140029 85544773 73705636 77183723 77430048 95477316 129587145 119227962 97294890 78298461 96580601 87397566 82460622 78310062 105346146 73020649 97189847 52232275 70368382 78337288 56016086 106045445 99951439 73211579 76503079 65704366 85524835 87232514 73429992 49167531 47679395 69926562 75842238 81715970 71136060 64569850 71949579 109394682 90026561 74134369 94459520 87895321 73970231 105639075 93671053 68518664 81947491 79000399 84617301 73520780 69021208 68206022 122466207 99968881 92149157 100540546 88568100 59618087 100796087 79151247 79551726 85188842 54084966 108085229 83389677 83028520 87091260 117941753 92283392 83169076 103673783 84800341 75890254 92950950 95279066 80857912 81672241 88224836 97742596 70314688 61916821 86632372 55137136 76839510 82539010 78273800 73408898 87408331 63572636 53090397 70585843 77852376 79475240 67385381 97072883 75978454 81597459 86520432 61403239 85004015 72830707 81474262 62482053 104414078 79162402 66768064 83598929 76068937 77308974 78291364 36009465 62260616 133757444 91828931 102910364 114103000 82054395 102650071 77935558 95096401 143283956 87610870 120554110 90204657 98120346 195476502 103315965 123194984 107660291 89083621 86628005 81255964 106643012 122106537 121851912 96690575 54203202 95449415 85097888 161478500 95995612 92640779 225827308 153043104 260115659 167218778 155467251 207789911 172046016 165224928 252214516 167201063 143555301 263577535 208918156 280477896 227266097 180142385 160109592 118405692 210682091 144049156 193985688 187310294 212788435 176627716 160210959 195261223 82297716 181071072 131613591 133208825 163835635 172817011 117541138 186331359 187513306 200958816 150075105 127592793 158604783 132111661 147708512 266844261 208698638 191216612 179616740 143772337 157978288 126170169 140215634 168982250 160865306 184918504 144879917 132968638 217409553 200699546 137333528 125282666 184588639 206514438
1-methylurate 374607 74502 104296 81915 238712 258448 126613 1182393 55980 83063 676172 720907 82551 268352 141656 141674 122987 73928 377525 48892 40529 46831 66110 34312 181476 119904 152309 67345 50971 85021 56269 66033 69501 57526 96505 149772 213036 518376 47360 139492 88917 733860 803307 441050 162502 117568 181735 220454 83834 90202 351743 76850 80375 63480 186545 40942 223794 54827 94750 73906 58411 38648 57085 114618 39459 82733 90778 101302 115826 81334 318118 259019 84140 56274 536886 145367 372102 286999 500351 792801 95456 1019043 35199 54013 39019 62432 70575 37867 42978 76035 76262 45600 49984 23212 241882 570541 96074 59831 83620 88863 101421 1350760 171268 2531291 2848384 4459950 3283564 594690 3923436 1138750 3615831 1799569 102243 5942151 4177457 3421751 1414881 1468456 4658560 242342 6713194 2417748 507199 5331701 515915 2991134 1919835 3007285 2862557 1008540 446000 747743 84898 293341 157095 116033 1183798 381875 302715 358754 2572911 149477 288617 625299 667148 210010 256027 1501991 436678 1436947 499957 2314708 249061 392130 719507 963745 205103 243741 347494 1153341 83613 308178 503365 1956637 476232 1151054 267115 116524 2255736 488691 239884 277433 390503 265757 1554751 453386 222860 334069 201130 484904 373733 299848 296081 1030642 239197 423274 240357 439752
5-acetylamino-6-amino-3-methyluracil 475762 275094 445293 124836 305443 806085 156387 1990706 189409 1318585 1179821 102181 1006776 274810 570227 137801 222030 66015 598445 110730 200704 81849 272927 122821 110502 175381 674896 70608 631502 144541 107027 1944285 2292210 544771 119831 223849 416253 146337 99521 149606 68374 264090 42845 343286 107016 171233 386565 516215 53380 943505 84779 1029035 878500 2894031 2006016 178852 1169786 138612 532858 582988 70588 78906 398608 1465906 401896 723290 576757 950292 675345 1912027 300639 482024 4016236 960603 6211902 1330158 815306 1775403 1385471 2157738 1492265 516306 800324 305800 1815063 1433915 628173 1233582 3518688 321422 383086 973572 3041178 192256 603824 2344432 1216766 1913847 1316119 4562148 216667 215203 2116417 3714023 581299 326614 1734360 524486 1219132 7033154 388665 1891229 539225 3050152 464818 441739 896071 699132 5996118 1147216 516627 706486 525948 434845 1759884 253509 455787 766240
orotidine 258931 346379 152530 397810 156233 318308 357530 290491 328068 146028 149773 184426 217379 159496 369081 229243 376297 151778 229349 469931 185047 263827 355627 117637 72637 221596 146914 359552 156434 117967 137655 64595 130964 205905 153854 34950 223388 107963 122620 103294 181721 129948 328834 249523 279756 329798 171947 195381 255089 178316 172853 133426 225337 234690 181938 187122 175653 312199 142656 140493 142450 115217 120037 202275 110909 165732 88182 143671 152738 288853 257868 192297 156639 259664 163410 119500 177944 119108 160355 131014 250288 188581 149332 130977 95661 186165 189962 201715 202951 193760 141718 150122 122724 320288 105995 69166 118645 51414 138185 169724 78868 122912 76838 126232 120065 140332 135431 81053 237215 65246 136464 101492 69933 469219 365563 309873 461106 370116 302870 466137 1608662 414871 842958 372846 484432 469710 412731 523367 423323 558008 315122 516186 569056 235608 447336 639077 492389 390165 766929 378906 245663 418506 502872 747257 1567611 602906 1131445 896568 505225 556021 507225 708151 614242 543022 682262 377871 353657 676707 427059 660772 893274 447043 279416 254790 880366 477917 502004 713624 736154 725889 650295 469910 455074 513552 429163 1102242 679758 714737 495965 615407 660185 695179 401073 298988 440133 560516 330690 412160 336632 395282 540891 443858 873151
gulonate* 3071049 2699749 2562877 3388667 1910660 4743156 3576473 2609076 2768691 5942088 4716567 2229983 2230685 4217314 4160354 2647535 3092633 3735630 5257068 4159515 4099851 3192630 2963397 2391375 839653 2623705 1269887 2430823 3624575 2992666 1352291 2295975 3883116 3825968 3590089 3388955 2672123 1793030 2412058 3742390 2588249 1508442 1640242 2479826 2739642 6063912 2208690 2693646 3426893 1982100 2890022 2604486 1787147 1719089 1757379 2631592 2118507 1307539 2485131 1535180 2312074 3000224 2110300 2223277 3088329 951126 1632428 1682078 3102253 1030917 2550193 3833395 2482315 2663586 3324290 2783060 3228463 6933975 2728239 3352124 2033759 1968246 2743761 4131619 3636711 2350736 3772772 4528708 2235718 2295976 2446393 2857156 9797135 6836701 10896740 11928600 3675583 10308769 11189996 11318515 8853979 4375199 5907914 7183401 6738301 11278142 9980147 8621451 8359397 5271916 5589929 5830781 12338259 2697333 5513822 6113691 5149820 7102940 3619857 6565821 6337222 3744478 6693892 6508828 3052333 7896621 4415860 10726256 6144502 5408967 7260511 5201880 5091390 8961996 7513519 6520357 8747562 6035666 7459438 4459492 5175855 5792329 5471283 5517909 8825984 4870194 8769094 9106333 4813427 4553292 4592202 7192646
cholesterol sulfate 329776 325693 432680 454913 356997 394046 383846 409635 365267 324792 290548 461615 392019 542259 520130 272747 317871 753110 143309 477949 372792 241333 332286 259510 187917 204908 298691 307578 274229 347760 236873 312725 243429 323019 277339 156719 119213 257362 318313 223155 322746 244989 348939 577869 398339 423143 355747 348408 519644 469873 273914 498229 543017 404653 383627 331246 476018 211731 545463 231799 320050 250614 100455 169353 155246 190676 221670 268493 248043 311538 325067 225352 266773 381397 330380 382342 552316 227247 229806 149300 283605 344020 423763 412264 385347 371576 324868 293540 255525 537417 280837 408894 484826 234519 332895 309847 279639 284022 471980 438858 255983 374499 165936 266558 252113 335670 203845 277856 250318 241065 240150 314487 214826 261690 207177 136695 243451 333201 74233 419824 2648491 3653609 1544128 1284124 1993240 2815709 1926087 924782 2075980 1942116 2691472 1967879 2466635 2928092 2193138 2687458 2141220 1827872 2198826 2340663 2468709 2601116 3056855 3332321 1240632 2053807 2319406 2612237 2231511 2502232 4472889 3168835 4198204 3820550 2460959 2974708 2343046 2300055 4318011 3299754 3077586 3878698 3544002 6863579 3821255 4656082 3979612 2358099 3325917 2951045 2872274 3418604 3111836 4058097 2744501 3743450 2085075 3965458 2089015 4656594 2116888 2887224 4233375 3890721 4501729 1809465 3251473 2171696 3510013 3462404 3260100 4546640 4180052 3511690 3350854 2934564 2628064 3070691 3328428 2941656 3581252 4216085 3530269 3459155 3820621 3767676 3969158 2512382 3533823 4189926
"3,4-dihydroxybutyrate" 3402502 3391626 2930988 4334455 2220198 4195003 4716889 2544836 4261499 4397944 3407951 5272145 3042597 5181548 6033866 3033207 3108086 2367090 4710762 3290024 3724968 3168063 4006114 2808873 3173229 2715970 1924947 2632477 2901485 2687858 3327447 3320578 2848491 2870414 3038298 3084948 7464569 1459894 2977385 3583187 2991334 1207716 2903380 2542053 2349700 4241146 3987289 2415999 4064344 4786940 4274424 5406964 5245302 2748362 3132662 3278897 2925370 2594079 2897176 6477571 3393452 3244918 3888601 3667706 2729511 2037250 3228158 3661393 2577676 3079068 2302254 2529985 2499598 3129245 3128490 2935493 4460084 5157086 2960910 3974872 2974854 3238870 4591732 2885545 4184957 2903088 5854791 2925394 2380919 4321291 2168987 4056934 4832209 3517432 3836723 3277226 3368608 2082425 2957583 4222229 2102963 2252440 2397836 2449566 2225410 4431816 1548201 5111108 4155903 3335175 2603774 3357736 3131413 2122439 3257280 1775558 4612244 2951460 1089637 2013318 4417210 3728349 3081358 5271672 3664108 2879529 4406489 8185015 11507496 2710762 7094728 2466926 5793163 7599583 3877090 3498825 5142665 5714221 3692295 3465641 3283285 4786505 5032652 3666212 2170384 3466473 3553562 6683225 2667635 2314803 6418955 6121429 7675078 7721392 7347406 8621304 7424915 9780634 12028389 5836480 4893082 8432299 13508952 13503869 7024613 5971867 4115889 6008516 7161153 3697411 6635415 6486882 8067658 6093077 6806504 7779843 2129306 5784760 6577417 4639248 11829746 7271220 4457613 8273843 8471524 6936540 4652568 4147829 5649207 5613077 5650820 12297396 11947135 5987833 6086734 12288970 5380500 8632553 7351156 6400646 6341177 6209107 8261646 8523225 6273861 9193632 4295912 5122482 5323142 6247244
N6-acetyllysine 128303 96821 108925 113007 84164 171067 179226 219913 164995 96155 94940 90668 80453 120282 147481 140479 190491 128260 161036 75203 79949 97031 89187 125858 109385 66533 70615 100788 126404 80660 71407 67917 85423 70331 129401 98400 62863 72792 93629 112069 72245 67109 113188 122706 80003 87486 99323 234845 105927 98853 119886 127044 103587 75240 53269 108392 128133 86408 138334 116761 133189 128439 80806 72011 109726 81510 109597 109515 54238 111222 67493 78129 74052 103939 77517 56802 84871 109809 94359 120752 80183 96713 177849 87442 98223 61983 132237 41865 195277 212164 83190 273628 102124 47673 76835 100356 122893 87482 88368 114260 102207 95159 87004 88078 130777 114115 85598 84334 90789 129202 144354 65369 89091 114964 80244 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
mannitol/sorbitol 1320223 6554183 958185 22636821 1138221 1249561 523484 5645223 1064619 1740423 850324 1721062 1075595 2720962 1706259 1569674 1579036 754907 8139843 854575 494901 562205 1068416 378844 885808 304772 441517 498479 493917 527811 2334536 522828 432912 511547 1001317 516902 628395 610594 601484 416344 1738929 743472 1066483 704958 8658973 626916 917947 970949 4932198 1904445 1572342 2214160 1637843 1064910 1114171 972248 823451 857519 1048691 2905329 787745 723037 388031 643356 8495598 687461 689449 610995 778824 632865 575807 609656 588069 606246 878164 1386434 800370 469328 720733 531316 746601 910756 3200758 711301 1370900 7674173 9530222 5867767 703265 2424470 904233 2812734 1905815 728578 4081899 8972249 1083180 664162 1121774 1100075 377251 373974 708859 462307 625485 660304 633043 632212 429965 2939578 670339 675196 2821746 726639 465252 706678 479700 573694 838636 718641 13171972 1361438 1521808 1304307 1744725 2541193 2140608 2804291 68261585 1356623 16412022 1381863 3240036 8104482 2543802 25622225 2241574 4039807 2196698 3351576 2414700 4810857 5825678 2575495 1177970 2340102 1508242 7230300 1623204 2823433 2926007 15142971 5407144 3364362 2384160 5352965 25467180 4936894 5327564 7049403 1713784 4316032 7802985 5743191 6863265 2402642 15270637 2486751 2529018 1718303 2835715 1307010 101271178 2696011 3450184 4803554 2428142 5060190 2802630 3501643 2768498 6513449 1674614 39977143 5322396 4293502 21826750 2094549 2042517 1679284 3591576 7744091 5275662 6301749 1491660 10380223 1798520 1911606 9465859 2735602 2034014 5191038 7346129 10458952 6413542 2289621 3506351 1985091 4769345 54120265
N-acetylserine 5131995 4359106 4119832 5743773 3093294 5925521 7330298 5752588 5098131 5635083 5738320 5132201 4236803 4993386 5571646 6664928 4910792 4396847 7308206 5792912 5209908 5191480 6396424 7621664 6353369 4678770 3979758 4357811 5214011 5694106 6001959 5276173 4834658 4571558 5026325 5817505 6649952 4830496 4488589 5122399 4159705 2650321 4552428 4213915 4538188 5956445 4508149 4083096 5242093 5836821 5116511 7424828 5938769 4311088 4362288 4496437 4653989 4861254 4588588 7041721 7087294 5866266 6157102 7074864 5617344 3526868 5402117 4392896 5106732 5781980 3655687 5543559 4244338 4911966 5036237 4637558 6905454 6259628 5536675 7542061 4604441 4133774 3617168 4496991 4573729 3752806 5783991 4636279 3543741 4499432 3231838 5440108 5708465 5433412 5436303 4856453 4431842 4406103 4002874 4394520 4472106 5139998 4584566 4445943 4529792 6062508 3651841 5835694 4159288 4696893 4293397 4930106 4327070 3833117 6449587 3518428 5712038 5645143 2402983 3587733 14322312 11855734 12286396 11765927 10593198 10027098 11596331 2943863 18830591 8505881 12105540 9396955 12141261 14403481 12522748 11502719 12992126 10024214 14213443 9388900 12206296 17100869 10989377 12168485 9925068 11807257 12162341 16464469 10998786 12129896 17454188 17078290 20551373 14531016 16788706 15811377 19354286 17884635 12119804 15438146 13400579 15985008 19912876 19963085 15893589 17022973 13868362 16755074 17507014 14158870 17584165 16214186 18364962 15669234 17433001 16400945 9591509 23536327 16260801 14520749 18919602 18422896 12245194 16476117 13362833 20534066 12606639 11392012 14794831 14742793 14476434 26982588 20362451 17698676 16501268 14915435 15737979 16483834 13942096 14839175 19719852 11769494 16261781 15838206 16518274 18361674 8291817 12552658 17723405 16569443
2-hydroxyglutarate 23214212 14372520 19448706 24064176 30229727 30584447 14325320 16248285 61828893 21130487 22697584 44613918 12364160 19680666 15712418 26241957 25113594 12955007 46697296 17118773 13126006 11190750 18704371 8374432 31292854 6641663 16962190 19227963 10771334 7903969 17482928 11416421 9986623 9981232 11686577 10571408 23903714 5608348 14541894 15419957 14587647 7385934 9727415 22096392 14886874 17160272 13892086 10464533 13317069 19376117 24269133 29025924 20454084 21546500 20483026 11493552 8416921 33267295 14751739 22075045 9841353 10172150 8026808 13585826 23492374 7660059 19865430 7952190 13764125 8725991 5627865 13137333 17465631 15699375 10946465 24644440 21871295 17244127 11738716 7603849 15724290 13400746 34761810 6710554 19146294 14413012 14554269 18291666 9815696 12594852 9161673 11332405 19210722 23712065 9943826 20678581 26150511 11764338 9613192 27284591 9631294 6760128 20323332 12100780 10460193 8261896 8600322 27699692 10804994 11698757 9773640 10635137 10308810 9086576 13787129 17431594 22228087 10392412 4230946 9613842 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
"2S,3R-dihydroxybutyrate" 12759329 7675071 5949514 4820160 4567336 5238318 11530411 17090989 11999035 7680226 13072785 11292950 24785837 8440137 16752553 41634388 10049159 9278331 5845396 21674363 9895500 15062995 13438325 22141081 15618188 5943239 9144029 11655978 13669365 34369482 6966173 10546804 12239131 14207919 12267577 7884013 11232645 11972444 6667971 8509408 10371960 2882755 5130058 14117628 9582872 12080254 13420461 13933396 16762310 8024283 11820339 11604613 7271496 7070276 9656149 24525374 10920903 6295159 7800123 9241808 3731827 20300587 15090495 15713089 6005587 12033861 13399250 7213288 7601721 12698930 6351308 16249262 8960902 8771971 10530714 9809432 30574655 7690240 12719084 9214102 9407083 12498360 16989448 10095063 4840013 7618647 5738885 6366069 6305986 7618991 8569302 8083063 7681840 11103068 9036037 5185719 12567318 7208441 11352409 6317882 19308564 8467266 8928182 26511527 32187114 11001075 54012057 5147871 10081158 9622170 16175284 36635734 17894064 8133056 11004043 6891274 5963803 10191677 2987759 8525321 10777251 13961804 7124994 16361581 14611765 21348795 17085050 2990932 37802794 12847341 19224863 31896435 14398139 14699253 19712953 11522971 31705778 25821501 23893952 32400926 21410265 22329993 31523816 34420472 29827916 47632169 14822528 106425342 34934674 13372919 13050414 33424086 27157958 13863668 16493134 15021162 55746341 28495483 39366122 44468975 13021965 24701812 21655932 22103487 14934558 26636915 36444236 52730264 37573565 32353371 27219219 45097464 64575252 55043989 68158125 96277678 7357750 46351772 35716043 21871635 18065489 24088327 30636124 18988807 27604239 22779838 17229884 17022440 16326638 44264874 24744878 34079026 13348981 32539515 20335308 37305965 63506655 51531648 44512484 23310778 42476969 15314960 84694969 35977516 34228596 26122246 15862565 14795392 66806521 51509681
"2R,3R-dihydroxybutyrate" 14843752 20897495 16687216 10649121 9646346 16879365 19691150 14854246 14048207 8162249 41853277 13063346 7138343 10902902 20394596 11212491 13647392 16612908 5761617 16078450 9023021 15691327 7638706 11245201 16336873 9631800 4831250 13109548 7742273 14323002 9213556 13807230 9516276 12644193 8590193 10319661 11150907 20990751 5970235 7532525 7091417 6491957 13386244 7199892 9984591 16733962 17662885 10885663 13629742 18588315 48746927 13827860 7746064 18613479 18444894 7108652 11810488 11040673 18714717 16665136 12146760 8779167 10108730 9875524 12615122 15609483 18665563 6655339 9159359 21634130 4787561 23982693 13099988 14850442 12198842 14928067 6944787 9224549 16315249 7560658 12209448 25074586 21484414 11643867 9240383 16357203 14890876 16333369 15195408 10095339 11878102 14662551 19157723 14055563 20060564 7368847 22144133 9360321 10110626 10233814 13600041 4393730 9432486 11229552 12199684 6698279 11996813 8855421 6116104 9023920 27249956 14425991 8744093 6018200 8003280 18134112 9123396 6885456 9240949 9622188 10051633 21899255 10119013 18277435 19643950 17139698 18197543 4708959 14658993 22400163 31572380 31163851 14680126 16913454 29850743 18920800 20601000 13013061 22636461 20816256 27993434 43183555 20855643 16737423 9268629 27504827 24673068 17552312 20799975 16551939 25070171 17074113 24863130 23793957 20123241 24804659 29740342 116059038 25934910 33414979 24123092 69169484 23371052 41566201 31115344 34032696 25749476 37168356 24713843 26602425 53556626 57730104 47955477 21999606 31022316 51380601 15924197 24518198 52941010 28704955 38868372 29895148 15188812 25501459 47671104 18170318 32814286 11341804 21547129 24014911 32028834 31421965 24075737 41927403 38461351 24621137 25567957 40186703 29325911 57426790 62423862 18843219 32513287 28741135 26085489 64472024 19773931 24873591 39847021 53405777
alpha-ketoglutaramate* 2041271 2448038 2261423 3542439 2443476 4749351 3037963 3636969 2823858 3106876 2813607 1795187 2917956 4140673 5988760 10379750 3779584 3113497 2828107 4061885 2818553 4285980 4087051 2534597 5526438 1717763 3649823 3319682 2345386 3415279 2846188 3012027 2686612 1775870 4109069 3110871 3193914 1826092 2516520 2256693 2239683 1312058 2771251 2244929 2112642 3519036 3554906 3710996 2708554 2899944 3072820 2698217 2624350 2433321 4753096 2780022 2602459 3010676 2694652 2761129 3747258 5259071 2968517 3125984 3651910 3652119 4466536 3718539 2750061 3171970 2135883 5141007 3170067 3069399 3483186 5654545 4056181 2709863 2480738 2186993 2930506 3366482 3517469 2386779 2733311 2260855 3815617 2343522 1724827 3390456 2632793 2509925 2601297 2756240 2728140 2004407 2095512 1654195 2454134 2152280 3016079 2887936 3266307 1917174 3278396 3106830 2075901 2947612 2325272 2498842 2540460 3233434 2541543 2422021 2835581 3397614 1367948 2764013 960082 2066675 4951901 7759124 4710960 6174666 5173532 4223468 5116815 949372 8121926 6339777 10517418 5456483 9724031 8092195 7185086 7275587 6881134 3381215 5637901 4877493 6626938 9236008 7556237 6608828 3275070 8840647 5810926 7923584 6657691 5859811 8706165 6283782 11816095 8208429 8743096 9454468 9946663 12128020 12168028 10411966 6719563 10373138 12263229 9925752 11807826 9945751 10841950 9269796 6251836 5846073 9382943 10166666 13786533 11031734 10123798 15285516 5480420 10185500 10903809 9532211 7568821 6745237 4615890 8674484 7092770 7205038 6779495 5503981 7390703 8554077 7391371 10471597 11224874 11097878 6725230 7652767 11181152 6896739 9615724 7906847 13656767 8703754 10184569 8241196 10649042 12289394 4240631 5502279 14366388 10682165
"2,3-dihydroxyisovalerate" 1397649 287900 143942 234539 368260 190656 267217 994555 239959 250260 57478 1672575 242636 216649 512074 7455039 3989397 1648985 505609 147489 76167 134829 212380 163048 117437 150202 47292 55631 104822 93385 741348 62509 41074 93722 141648 60254 40477 69858 122988 105609 99597 164598 2405736 351040 138194 1926283 488703 5594877 105530 387049 252437 133251 157788 221406 186448 111903 188660 74173 141313 45584 47257 82151 280388 30976 114741 84113 51691 70053 109619 52690 47832 84141 253754 136020 59767 49873 104698 73703 752761 731680 209002 195545 1439920 579859 282406 590339 165931 95788 179757 5836836 67740 3139952 261552 1793343 65542 145488 311578 45281 89850 138385 51805 47411 104885 42622 64068 272005 144567 44912 43274 89462 49985 83374 181190 368070 1484252 283640 347788 4867282 4273091 1847548 433533 6183637 619550 5062716 6510803 739227 4101091 803867 777985 893104 1192633 5090703 1767136 2005496 743304 328581 554538 916668 4118142 1496484 1282609 1665015 3961619 867146 521000 1278928 461739 2164917 5761562 445698 3706886 2277629 1098182 657807 563586 5818419 840927 671486 999252 340247 2617645 4302628 1304620 805944 2877546 1399772 518760 3130012 315387 2902821 468703 680999 1270606 593118 1461314 563266 646933 348542 1724606 1606253 868987 2313568 217131 2283113 382348 522896 2801592 760543 6040004 1429123 2299502 5353216 7246175 5979127 2874148 378272 1753685 8987809
3-methylglutaconate 1127732 503451 498778 756747 635055 838041 1038324 672801 668003 440076 815722 453692 517239 795809 970308 479142 231127 510728 545588 889047 550474 313762 502492 1566893 292408 355729 1004859 303140 615469 402640 360773 268564 354425 277884 573469 272102 792231 977145 343730 689297 899063 220949 356869 528930 648669 666388 682233 1114612 628242 913582 591466 1098164 845451 628998 477614 491520 621227 412294 2452570 539365 705065 847453 865054 1181081 239245 752884 447882 604433 698945 391621 201623 622781 306313 354370 328214 480781 364022 403041 555650 468879 460989 475044 741275 646996 1105655 452048 367496 505306 562439 657398 459542 551449 895885 439019 433814 455708 254023 587458 472940 2052527 323311 303403 391369 854771 671356 364928 655617 222237 302602 619350 953331 464719 359634 1092451 615861 320592 825410 442743 153929 528122 2341613 1644663 1490258 2379785 2061656 1748632 2867367 3081851 2307228 2104413 1547857 2307452 898786 1618898 1711796 1040620 2361670 772649 2121291 917962 1449915 3447935 1329778 2478563 1369819 2409456 1699793 1653532 1197142 4336649 1128925 1201045 817919 1128566 646885 1639124 597955 2150693 1047332 1220859 1839242 1491197 710581 759708 4312875 568514 433458 594870 1883738 1066919 690133 1108063 406744 991351 597365 771099 1443256 1177409 931800 1077885 715736 1279845 1803544 397680 1126922 1218067 985565 1427977 2299238 1448072 683366 905233 1142264 720035 624147 575600 1376881 1513361 1053643 856776 1049289 444438 455136 2272206 1161596 851224
hydantoin-5-propionate 402463 62655 112698 39541 573561 366616 178653 58723 186375 164617 87647 66211 105859 112114 179304 279350 76422 52744 63122 75891 33420 56151 111377 36013 140280 59919 35488 93329 87418 189613 67762 86448 125524 55578 475318 89620 49361 42338 159742 402433 43042 85868 45289 33016 81506 77643 76262 98042 123595 74363 183020 57553 130740 70952 160903 202024 147634 108547 43692 89218 90424 110808 258132 65586 175465 44763 81715 47388 104807 45874 55229 128028 88292 119903 327973 385257 75228 323690 38074 83379 62880 84152 153070 91042 107617 128895 219431 93476 54047 24638 168101 39796 90359 86451 108507 40208 85089 132156 49652 370359 568969 198213 164343 610617 171944 226053 441651 759440 887444 79316 255255 233864 211395 137718 420819 224911 846413 351684 259940 151732 473237 80710 161810 123487 1315923 211015 506393 369599 122198 516687 200976 180704 1558513 134654 144289 68062 357444 341101 560906 282773 317259 156217 251970 125724 529482 428998 1280683 814562 312918 215270 151429 479499 311548 292162 196827 281414 1072349 999328 198233 285908 399128 203559 288059 254202 151385 146920 281662 666717 255492 549228 282997 501988 109037 510787 480700 441164 86250 612958 224565 362284
4-hydroxy-2-oxoglutaric acid 1808730 2207640 1670737 3312531 5609063 6787573 2829460 3615568 3899045 2536544 2416380 1237010 1886544 1837985 2776643 7737259 4713991 1677591 130732 2266340 2395824 4731475 5516671 3110929 5977250 7525279 3313767 4849753 1695342 2834432 3755878 3340263 3322777 937576 8945005 5402641 714242 6040904 2191194 2526541 2237897 2145061 1048478 3324219 1413324 6107608 5603768 2038323 1819820 1118256 3589180 1880851 2688374 1957698 3847511 1717835 1907616 2998103 3092894 2542780 6132985 3059031 1362702 2974562 4662021 8706872 3961014 3523442 5890580 2718385 1272927 6706838 8732138 3925131 3477041 9956764 2834004 1078618 2451135 415126 2105935 1562545 2737686 1238535 2112294 953371 1555089 1212016 837081 1412730 408680 1230157 597456 2007033 1167242 1487306 1516887 1847456 1063115 2669350 5557031 6822230 4599374 1351965 3741327 3050549 381476 1609839 1830575 3780964 1450031 2770677 3629736 6927710 3826632 9827385 364010 1617835 2133572 2838984 669497 500239 663024 526773 452891 494548 119609 59659 206672 602453 1110218 190501 1509355 667287 599622 301864 801139 1056192 1218171 1416914 1803980 748457 3521312 870349 2866778 2274700 4594309 1014149 3748806 1217773 424893 747565 677002 324439 1307741 347156 278898 1039052 1038057 558932 314761 1052851 312372 776636 682399 1099334 1808524 1784279 1466346 1777797 2894921 1050805 3472396 2071349 2946154 2649198 2170975 3564667 1695292 739380 426869 573128 666098 334133 302189 867050 499752 390852 293188 397678 324986 542347 745192 470641 378121 367957 1680841 746984 3692734 2189938 1230343 3005620 4182887 1213260 3604869 1377917 1964743 2378470 1257585
S-methylcysteine 399424 579008 643631 658949 533107 590688 475650 663326 710826 405519 442202 378390 526946 502186 405603 401455 594926 423891 558379 958483 587700 513648 602132 435499 1080720 821768 676587 966707 759872 1212395 608542 525765 471884 919696 779466 1583399 441430 497179 416026 633222 687111 139702 401145 522226 411523 449356 623750 1963313 838593 230819 659349 542824 420551 693646 535444 460768 404421 407444 650878 509315 502664 726092 578478 590453 682042 428585 537124 668329 719689 629850 613482 540879 537705 699093 787573 590613 707944 444034 1090125 574140 725421 605877 346411 379256 358376 405414 611805 395263 613771 446139 420047 808322 262485 621070 404293 569261 619573 385895 407695 358465 515534 1328653 468341 440692 505617 487426 532843 422950 544742 699685 680929 830296 454864 658387 795199 392327 560625 496587 391684 456203 1286910 689861 891763 721309 575887 653063 777696 104845 856056 765436 2195726 836107 459742 580013 1120016 2709401 1009090 942030 1708980 483492 1031153 944766 889139 790489 1120074 2758606 1183820 1332368 1333513 1061103 1575597 1337167 1996518 1182826 1518659 1690449 1970877 2255217 2497365 2306757 2675936 2176531 1250497 1596068 1494210 1010308 1981142 1410643 1210082 2349594 1809163 3177075 3895750 2293221 1692329 1806637 1006992 2083824 2439454 1594317 1662083 1402703 1207475 1421305 1555213 2217026 1712635 1539890 2086257 1593671 1631012 1937883 1763594 1483816 1706737 1669481 1255157 3017199 2818548 3840234 2631445 6686388 1859052 2036857 1786411 4494180 1053813 2433051 2131763 1384815
mannonate* 3044859 2053974 2454760 1992602 2223482 2316836 2654657 2409052 2556688 4747245 3148757 2403652 3047113 2657803 3395300 3067885 1879876 2412399 2344179 5154568 75927561 97787553 40375367 58988239 54433669 54377587 78344388 26703001 29839532 6026760 3806205 2858262 52365653 87334347 88865058 47658157 58295119 82640138 68419372 97943355 1849396 996134 2541978 1461880 2027462 2516689 2930866 1832503 3007818 2649389 4006784 1945140 1760714 2569714 2809598 2760706 3186128 1925745 2317884 2676166 40272649 47586556 1689918 41777574 57714341 43107601 40515570 107708295 74205602 42131471 31047975 26515862 42546437 2371134 43638089 22258739 3444584 93116363 2772653 2912328 2052893 3262658 2724957 1904460 1518911 1941695 2133410 1474324 3330463 1862133 1898867 2011670 2770721 1898766 2259895 1221780 2876954 2212372 1966738 7686034 45248638 35216141 91068607 77023696 55538406 27951516 69119954 68703353 31650523 1329605 32168569 32925282 50414581 15414085 2156102 106182925 55918206 51186102 131419732 59759727 1788198 2680008 2671637 2916325 6496506 3611979 2787836 41135869 3838236 4697749 3403742 4373094 2260399 2440049 3809800 2794804 3465683 8306793 7040295 3432362 5111587 5093273 2376520 8344565 6320033 4622911 6099969 10114027 5581460 3632203 5107275 5363361 6978007 24867221 5848814 7531142 9789689 12875995 12597828 9667261 7264942 5887341 4129600 5320266 5753086 10360586 5436103 7768209 5272889 4535964 11364732 6272156 7980844 6080986 7973652 8658497 2493098 6019422 6566994 4467279 5103855 4359758 3326012 5380744 5501961 5273433 5670868 5363137 6351320 6564298 7455764 5179981 5292740 5963864 10770584 6197241 12044409 6414702 4798681 5127891 6421894 3861055 7276479 7419836 5511291 7290342 3499091 6030968 6423001 6077303
3-hydroxyadipate 443925 348513 774371 404547 270808 843826 373875 676712 658330 317687 312798 245202 222150 361541 954616 349218 3133808 859438 2083025 1926097 466853 568859 423556 232864 1745027 819978 576473 2217263 620787 732651 701814 1352325 208651 863550 4147055 211626 294909 409461 781698 655845 382025 388081 262388 1063584 532569 300030 251376 679273 265403 223732 476012 275349 332300 1039327 4034921 1397818 265377 253578 378858 965930 795241 343487 581114 404510 339847 521085 1925365 260276 911387 1604009 784639 1069480 210144 287954 245458 335909 210465 249803 262591 155848 326296 230696 248253 430820 270006 658874 294632 948990 197546 936180 374594 1788884 3990324 1109876 935084 3498395 690288 770625 400671 1250851 1100674 1431084 190405 919195 1366119 6707200 444111 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
N-delta-acetylornithine 387210 311716 393544 1085806 184053 918283 298672 347663 719812 402478 740384 123218 404149 318062 441129 470062 256959 327499 2306433 361311 176077 504585 273361 283884 668282 96430 169635 274297 337586 358397 567020 185781 298125 87321 203156 202158 97304 70768 58330 329641 73200 665305 210207 273685 245911 263615 501585 881263 474127 669316 312025 425802 428525 534109 411874 316409 332257 291195 654624 605836 266031 501377 69428 159117 178861 317928 86927 400048 48818 70405 444585 157095 272523 262725 473745 768381 243276 214269 137231 574185 426147 166320 331606 376564 196747 744735 278271 207535 266409 283809 974842 440757 689763 2810529 172843 66521 175370 311287 197155 327419 697172 156519 212060 472112 262333 200496 364033 219459 301575 503966 513159 254483 192736 286738 370670 408391 301946 77152 473765 612827 1133197 1151079 1624159 481343 835595 880637 1424623 1986333 2387001 475818 1782129 1082893 1522462 1820905 846326 1079016 999913 378400 2762727 1772530 2054149 1426120 848436 1041765 471078 1326304 768287 381179 1003327 243253 2209671 530689 1227118 690796 1773664 1914750 2026788 1315071 659906 961398 831182 1795472 1894438 993901 658858 596039 1316021 2222528 2364606 869613 987030 1937714 1122379 1190542 570270 1617487 847334 1906382 1238609 1129943 614861 1361936 2126327 606035 723249 241320 2446893 2205676 478206 1238247 1540049 2352933 993723 832571 1896151 832111 1606114 1538097 890430 2553288 2278877 1927060 2998874 1724798 558030 931318 1568473 1889437
N-formylanthranilic acid 388560 530575 156542 317704 175652 376031 363924 342805 212651 297384 363755 278876 212449 187631 136415 417398 936187 404717 176333 214598 505327 288487 380822 116234 217313 172661 347823 434774 394178 379523 204985 162841 240049 244777 406084 137947 229778 159418 257535 317693 214592 571539 258814 300244 189798 165057 227759 395791 281229 522885 169103 190662 238421 393047 188752 165631 382392 164846 276502 254933 236317 214107 169062 269747 121969 173131 198486 176857 262487 143743 155014 252147 179827 664981 239776 108744 449966 131230 378494 245044 400685 296274 142915 324299 192371 824219 400747 384781 320122 343752 418817 347397 179809 99092 64226 180223 265590 198955 155778 131759 257171 100948 185783 221532 172401 210112 152347 94058 86808 168097 147110 447336 777803 337978 425195 507369 393371 415182 310607 4126860 383379 899513 576070 619433 638006 740053 365186 602623 433340 680445 232545 235910 687309 579347 563384 190009 523913 215017 762819 466963 526086 679454 917061 1457153 938236 838815 482835 921932 1533715 459683 624815 766568 1038326 1562764 778749 1732891 658469 504992 819554 1347531 642823 598605 1120826 9692111 836360 778064 873157 461581 766074 1213467 1885957 2004507 2938672 1354942 503671 1668558 1152215 964285 718683 1002527 675577 2384043 1723600 2534908 899919 1569660 814870 660176 1455130 859874 1641204 918407 987814 1228466 2132602 604912 748322 1037961 1118607 1651700
N-acetyltaurine 124927 226545 141277 731430 261178 848019 265875 477951 564594 315107 216379 301207 221243 235422 246165 219448 532793 208140 453856 497112 135375 144350 398551 295930 160405 166218 71842 108980 88422 266876 71263 137820 118538 129480 80763 256079 97767 76524 154714 208018 101174 189990 225841 98577 145196 279692 216362 600229 322211 153927 318842 212219 142654 199972 248273 197893 238550 213040 255288 188724 149306 83188 119672 118387 102366 198113 71615 138375 142706 115498 131817 106111 143604 43171 123117 73645 78955 183810 146216 215798 174176 239224 695003 377744 170772 219970 324760 222135 311549 266588 427633 410694 445617 313762 147769 325908 121953 123574 242584 270070 151458 94124 113295 132683 103550 95970 154877 72827 154209 92569 245775 362581 57864 959523 537157 154644 616817 2199651 323390 881981 594280 926972 641625 720749 422951 518471 218896 564636 677218 546571 552677 621195 859976 550591 400756 969939 1090191 637856 600152 391600 844662 243199 379693 349948 544000 769868 857081 619938 608331 917973 1006417 571334 195433 607947 370649 2117384 514135 553220 220533 158755 415176 357250 705776 598567 418254 574702 571653 443055 480164 215202 399489 254259 254439 2068548 1025373 573940 380420 422743 490857 515670 349516 286061 514977 269393 706164 462656 342610 827296 210723 775563 552311 544552
2-keto-3-deoxy-gluconate 860754 449468 1317508 1128171 1478928 711116 1391890 1911120 467221 791440 636709 684114 1098622 1943694 904353 342316 1037999 827611 1407929 2820481 3686890 1969156 3187772 2418560 3039236 4961107 1811750 1367335 1581974 1984275 951557 2543216 3317687 3208724 1776685 2171940 3635578 3879667 3983278 798579 1027021 642244 1260427 835045 1167912 1722593 1353138 1073292 612711 435597 724458 360571 762703 1036821 2580277 1505083 422079 2381437 2680004 848439 2746213 2396072 2388191 1732339 5235239 3665565 2698109 1676289 1675877 2358208 541317 1329749 2209635 899482 4464616 1145173 550131 765015 774438 1355583 991995 1066944 1221888 843992 772187 1315618 618343 433930 468829 1207302 671642 1062047 784347 601742 1816081 663406 1830850 2101837 1251165 3015111 3220723 2550855 1397043 2689203 2308116 1409849 468578 1478090 1797117 2372470 1189472 784597 3566864 1564792 2106486 5743794 2252747 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
arabonate/xylonate 5950698 7559158 4668376 7165389 2956991 9428239 7067541 4913938 4683010 7450540 6086904 4419368 4228561 8201190 8329784 7188027 5021504 5786384 9581979 6831326 6468130 8399381 10716733 5649735 7186273 4301535 6560146 4593596 3770935 5852904 8600348 4933015 5750718 5156335 8914704 7332896 7724343 2519391 4221760 5603498 4603487 4746514 4716914 5725393 4253802 7921698 5726657 4439032 6047419 6309024 6064557 7075501 7305818 5421021 7487840 4627199 5581324 4822705 5248324 3720143 7990154 10176788 4833453 5343940 9291314 5099878 10788614 6669933 6233241 5104539 3794400 11037867 6502745 5194963 7917124 16308245 7079198 5547853 3704139 5092073 4470773 6425548 7040926 5536896 7430965 3559376 5520393 4756996 4037936 6287994 4064566 5175962 5582125 6205393 5431259 3838087 2959433 2545263 4106066 5844047 4960554 5328466 7042657 3007933 6592093 5229656 2060186 5330215 4457790 6905263 5722357 2983614 6493068 4909272 3549325 7900189 5681110 5371414 3219479 3505918 6472126 8963420 5121075 5108797 5475979 2563514 4085800 9663851 7035242 4670365 5307079 4602540 6881089 15417660 4460965 8224995 6536117 5930973 3644769 1136944 6745397 6875309 15585627 5401322 2251355 1896109 3530456 7275310 6008864 4029755 26986574 11778450 35368508 13428649 13236466 14229373 11996117 17297757 18251110 19520492 6562595 13955560 16802766 19792298 16205452 11189012 12517722 6071373 8835444 8642294 11025522 6912061 13641349 11870554 7746142 9309169 6865375 15818302 8271024 8295960 9392987 19713843 7505888 17965091 10915305 20158932 8449841 6512000 9238662 6825900 6853493 15229014 15430467 15630186 11115320 13145726 10614799 5163816 21385805 11408103 9492860 9629149 11332818 12796353 17409127 9873767 6007880 5120417 8491479 15265485
acesulfame 641126 148991 256364 1171990 858784 34901577 519252 2490574 116855 2100245 4994866 26998194 203284 376268 1356759 96944380 370198 312295 2417927 124091 323813 5180558 75708 53090 1451152 14277097 178143 198210 41140364 212797565 254938 147108 1786847 658782 13980850 4982172 1317421 8849160 55995601 14340786 158989 185468 1056988 3841254 91347 703011 167205 76116 222440 3851785 720423 26634556 70123333 97154321 693071 35093730 149758106 12617285 54494228 673964 448652 5473440 356804 491665 1717270 387371 118743 317422 13721969 1384772387 3908020 114106682 1471411 305686787 2196615 42773434 95407318 85725518 129220 2297617 10392485 805122 862675 84014918 14921884 6763713 38970098 25154843 25616894 521631 13390879 35404698 124269469 899947 72038511 84625180 905638 13890755 26312876 113246 2968928 110003851 4157525 9378429 334258 42795123 6264229 180563212 1646351
3-hydroxyhexanoate 2276475 791048 883448 2292554 916596 2503020 2493348 2909361 1164365 1644403 1425883 1899192 2694849 784817 1701738 1302175 526258 1203385 2361311 2151917 7806429 1465692 14571718 3197543 1347127 3452507 1558297 1203023 4156163 2359173 4053101 2886307 6378751 2006836 1742017 1808486 2339362 1481853 1859549 6948777 1739382 196992 873083 1350760 987370 3147638 1929180 1586052 1648728 1321779 828087 3400148 1967882 1131836 1832630 2414480 1107803 1569656 1814802 1804979 1384874 4121722 7791380 2488017 952272 892647 885625 2003223 2123683 1513366 1651934 1359419 939714 2419540 3359791 529830 3825780 2916868 3090063 2709221 1530095 1043244 959776 1174248 1338180 957691 2113999 1992007 853213 629970 946239 1253262 1296708 1922537 1574215 2384218 990583 1879504 2610555 1406459 3887983 2331091 2572607 4147758 2266469 3245214 4746293 2412141 1836527 3698547 3138690 2617017 2116119 1192509 4129692 600891 2193038 12388338 311966 1492373 6545561 2704026 1968354 2122404 2462673 4674031 2349787 326132 7050561 1895581 2692309 2108219 3583628 4397102 1921392 2377537 2966350 1973937 1815720 2898280 2725165 790485 1509381 2197103 6412871 5527395 2523123 4792475 1927838 2769643 2077849 4243296 4431036 3322910 5452683 3463865 5191746 1877921 3148902 10086433 3699086 2091934 7470670 3712290 5502803 3678769 4305647 4872155 3289442 2295608 3386080 4593065 2625812 2890286 6485291 6848453 1106927 4650600 5260303 2607619 5620992 4202349 3352135 4807784 4061687 6579595 3379627 2584150 3176020 11170444 7172520 13454408 4878909 2136667 5179740 3914302 3516711 4928614 2626707 1852774 2983069 1569771 4472141 4451141 2839961 6125621 2470433 3102508 5641466 2337843
arabitol/xylitol 1166105 750981 497851 858964 381697 843520 786288 814970 640221 743374 981977 583448 545352 701334 967673 909560 865389 645426 1650133 899411 763008 899012 1028028 819811 813425 506503 539150 702734 490426 744265 1136163 617240 568846 522663 729760 654616 606124 494736 476589 645859 662401 315448 601844 409159 727279 936256 550121 502839 952943 916123 733845 954451 905430 541652 860069 545604 798338 648017 622443 615191 841728 842903 696921 901238 846341 541978 779396 622746 794832 819131 594168 779540 587618 580124 705023 905032 654389 533994 641862 664418 553338 651050 522597 791351 802597 634607 857614 1469789 530456 643081 430307 808296 952179 655347 661140 1288280 467104 464627 588299 608061 606658 511160 632826 547285 602739 641714 608202 581058 598796 723100 654938 691184 787367 641255 782909 791427 634724 847985 385949 478223 1543785 595195 920274 754336 859173 704675 494663 658952 1361438 739134 1090547 424000 610523 1242182 595431 1149052 504156 968889 873910 690451 977828 839174 1468934 1024460 515670 876196 413433 1675297 699746 680919 2398406 3330418 4072024 1962318 2012250 2428426 3678227 2461049 2844385 2183153 1599467 2416649 2848652 2857907 2320259 1993962 2095425 1477713 2195432 1609396 2900295 1549000 108954526 2203858 1953003 2490204 920714 2541588 2334983 1611001 3162655 2635371 1168608 3339761 1726411 2516341 1903109 1434444 1933862 1292867 1907099 3441741 3426042 2832037 1871704 2953407 1701060 1665564 3981744 2220422 1884474 2428414 2532752 2422995 3125640 2095056 1401030 1669846 2106726 2939639
citraconate/glutaconate 932786 896441 771264 1310743 750421 795022 1033258 3949115 2034915 1495937 586031 1450518 1342802 1008894 1336866 757541 1252906 865517 1522268 453837 947432 877796 1278786 1078562 1827394 595036 1949255 2089225 676129 1278349 3996718 817382 474046 565241 697942 673693 1606331 1914398 769234 1110252 879233 390237 612049 939675 832068 691381 792887 805544 1133908 2885941 667574 1188926 1570946 875085 816617 1446081 742569 3250464 589647 620767 689951 730503 307290 765558 1260488 413622 2377333 550757 1371518 1179425 674573 785133 605344 512077 781857 5965148 1039104 2065522 1694198 603031 624346 836689 1071897 558136 1006217 670979 697502 654887 811507 762007 764056 547389 2889383 763124 1982230 531849 762764 1671711 582789 763822 510911 594943 2977969 707828 515233 435005 408360 1463709 829627 1305287 751761 442849 529666 912439 727230 2810008 378533 1622409 2599271 1305356 335475 943561 623124 729672 1724910 1788715 3039382 1023875 1179550 867230 716090 550242 2206947 1681834 936819 2039648 1120051 1273857 1531123 565375 1709942 1437794 1762910 805476 743789 1195648 656715 1148514 1811239 1716484 3883046 973166 3529067 4178993 1046547 1541168 2249311 1197207 624390 1964306 2189833 2367138 1351523 2043611 1466329 1441949 872214 695204 1568142 666549 2491639 1682771 756788 1285974 919022 2215358 619594 2420779 1786239 1278672 1024529 875692 1389277 847709 963446 705837 497011 1086855 3983765 1260084 1552012 3131690 1144394 394988 673464 1047092 1487813 992007 2593672 1847808 1462131 5299229 1925419 1155364 472968 1548897 900769
2-hydroxybutyrate/2-hydroxyisobutyrate 94672723 41516771 53957241 42007674 45605064 36203179 89661851 65780868 55642774 55994447 123795741 59561566 91322384 44457097 81170267 57295090 31896570 55320435 75772216 92603893 129792549 110613676 121349938 204480620 51702947 94270296 76025705 84138177 77727535 128857612 40067130 64612941 123544019 63842627 79115709 51439396 100079248 66999051 58363136 121807217 70004064 11510221 47894775 117004942 39675247 97012560 31005785 41533331 51283473 27178764 35558374 141111181 59238204 59053880 57673768 90544418 60230307 51287500 41765420 58938200 43210186 138557297 133650352 43036174 31520670 95234285 74443253 39790424 55830978 107104371 39969888 91113708 89217359 72469763 63776661 46188173 90575866 70459826 51830862 53565439 64788338 81261985 97099609 57334120 50581511 34685533 45994349 65855139 41274531 38507075 25302153 101360933 26948203 56120450 88692002 84549359 57643515 61846108 117567701 68879941 168860591 81091722 72256487 336337920 123991192 60033698 366408229 33828672 93545644 54864377 55371834 54789025 138375100 53822730 58617540 58560517 53794347 171258067 34801669 85445661 195767347 74313519 97889796 91908698 90303564 98328851 58291729 30415939 143296347 52584266 80237264 87876868 74381224 54955404 53962046 36224172 66792283 92585394 59527603 149952913 40993856 187733563 61295640 133811306 142512540 177019603 50232693 176171738 81641814 54914600 184189450 556802662 153447587 211497141 139263572 90563943 407676687 118977932 380547068 421193875 104288655 85377834 147160641 183139533 151350786 202531930 201949595 340199830 248757471 131778571 153434050 473414692 279881205 272993153 328894735 297571639 90829769 407484276 244545063 159936640 333952956 285559227 381671458 207157034 294779829 234177600 144783055 136207848 125141076 478596159 193475229 637757562 228797159 244576096 219795849 318015451 193601822 258228136 339508752 231331202 269095120 84793579 388246470 242856071 148994178 245856114 111382666 124909815 324071678 283650447
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)* 477346 125499 155476 240723 211540 346943 233120 169065 157760 234537 225492 190196 202130 372023 328943 666889 351524 207436 99421 286999 160804 476949 388308 228557 367388 246393 243728 337764 173755 232543 158683 261917 267593 174167 234675 192595 174399 436919 233818 175349 268958 203556 181679 172100 268492 338414 335966 229948 271733 411498 500091 216171 300265 196720 310313 176897 383006 202776 256633 159669 190593 356714 140001 226658 230199 357978 198719 164442 306555 560752 133296 370449 374521 472210 121754 234493 168714 258244 219222 135420 391347 508282 278007 176532 250839 324541 284188 312569 199848 124286 204429 394526 87151 212245 232018 187814 208483 210704 271612 314902 174488 243558 207799 191975 235497 229723 194390 192384 153736 166643 174612 222648 729533 235639 227027 154452 141176 137569 195030 520580 791974 480225 475058 445572 753274 1047485 352385 360813 764721 518604 1051063 653547 678479 488504 834426 712007 272945 534836 386910 958600 784762 1051535 1107526 327693 455535 754456 518920 591726 497226 1784113 1794773 1174149 1252597 1303567 2060608 1031561 1836961 1130146 1196771 1274857 2188594 729094 1720420 1089102 1016494 758054 1019772 3059515 659696 1381615 875967 979383 730129 743564 1499692 636908 886835 942600 988903 938463 1525926 692277 895071 2037660 1375251 661527 1248669 1035046 713226 1129137 999400 1017230 2265767 2134888 854871 321934 1380204 1245170 1459446 801374 1061047 1228308 836698 1044643 1223180 1222044 818613 1383020 1073392
ascorbic acid 2-sulfate 776484 2396764 2185634 3309815 1933737 3582903 1791808 2070299 3584281 1183449 1719891 1727221 2051407 2819213 1269420 1925847 4130408 2968325 1954487 4060607 4672206 5702202 5147415 2930232 3107514 1706626 3701576 1529160 1586745 1773071 2051141 1843394 2255947 1748963 4613933 2328732 1773549 3809794 2993626 4473365 1146993 1319306 1954669 1556001 1031894 2222174 2671501 1856406 1725942 1047621 3623607 3147558 1289629 2100712 2266760 1935785 1010355 1729286 3340179 1065345 4618166 2487511 1763839 2706686 2940050 2058152 3448096 4442049 5621467 1968379 837812 2381965 1664404 1514346 2596778 3588227 1535903 4286449 1254364 1037907 1746469 1976297 2204437 909461 1592632 1183648 3015848 2072597 854517 1938030 225856 1895679 840027 2688377 1966478 3152187 4434922 801081 1704742 1624575 2850370 1786513 2590383 3040660 4416560 2974642 2041169 2648121 2128030 1169341 1715333 1692921 2523819 1893795 1554266 4367844 1092049 2668199 1960332 2182585 2542866 2574326 1920660 3082975 1523719 1892248 1562836 559081 1426053 2561707 1833223 2439195 3362382 6412653 2541705 2450700 1985349 1932604 1618551 841254 3416799 3595891 1596257 2591540 1995283 1430136 1167244 2704370 2440922 2249492 19502234 7256657 11891896 7911238 2602606 8769095 7187997 17309544 7149512 7034333 4702089 6686949 6897968 5364098 10515840 6709390 8455271 6514969 6410458 6116315 9299691 6503001 10641151 4473647 3674022 5881536 4685099 6405524 4802939 2580008 5703568 7952027 5399089 5948678 4684729 5317326 4759093 2818102 6870655 6713757 4373378 11699430 6926247 5880455 7194277 5324374 6810207 2085953 7456804 5296106 5778244 3366119 6441726 6673115 4398258 5433097 2870265 2658730 4810522 7290169
"2,3-dihydroxy-2-methylbutyrate" 159078 119113 177637 210490 271787 91777 87569 116235 129528 348184 2761136 243304 74998 86991 120712 229575 42230 65862 158877 69447 114907 133380 88394 43387 112072 72867 71734 29369 61668 48928 99245 45944 61622 191466 129586 74248 66175 91383 140436 70702 53371 101946 79319 56674 97443 111731 79282 82630 109449 76542 59432 123464 75232 175340 97162 69309 122548 86090 100871 50945 82932 188876 112189 41363 107877 47764 53521 78888 48860 55428 57439 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
perfluorooctanesulfonate (PFOS) 1315285 780672 404014 1565979 1294015 3917307 900571 1516383 1155858 1676922 3049794 1166902 1027197 1688895 1833496 710469 1168241 829392 691169 809631 924129 775141 464729 391418 282916 668086 397789 1195047 364721 341264 1371483 2137203 2703572 478405 945523 422319 370360 573563 146883 730294 750930 716478 1138973 580780 1405643 1588099 630499 1029627 1036011 1473855 1922906 316219 2296276 356138 856970 956349 1096848 456045 244179 1273305 301039 2455312 1179977 168102 207670 383257 740165 257650 744117 814043 279512 765072 962374 861343 716249 392295 121691 68309 893308 336137 1221666 583063 1808312 1102628 542105 420604 1842615 613437 942865 1701997 260331 799576 1647131 833440 1713808 3520984 516957 357559 703955 1547043 406394 502814 384724 494113 589262 28083 2021778 203894 237817 171370 710067 724036 659070 595934 214313 619685 63170 246249 427665 558043 1636114 841528 785136 907390 571969 605454 1086951 568478 950197 449183 1266926 1109640 414387 497764 650170 799857 1844021 379022 2092133 423479 981382 1272560 751439 1114348 531968 514605 708080 959308 590808 1519375 4513379 4063519 5627815 2652456 1986099 2197461 7176278 1282231 1842570 1143450 3179424 2543087 1634015 1957520 3964189 2747986 2204855 1330627 1082630 1393318 2444508 4500342 3380330 2405321 1650581 662575 1257160 1398605 2873051 3677959 1179843 1990236 9070918 1499203 3610573 3107203 858154 1636055 2938567 1699956 1818715 3175559 2370430 1249356 3055667 2153412 2116981 2516805 927709 1346821 2193859 2528140 2190499 3007034 3546989 1509557 4296676 2619246 1291320
N-oxalyl glycine (NOG) 63238 58191 157534 58935 44841 26892 74194 137872 99873 123027 126313 118198 93303 216971 135090 170222 106283 78978 65330 50029 52770 164231 174740 138896 135619 149153 177265 141455 119902 66031 49770 154304 188950 292160 133106 51489 61693 97289 49142 152805 75103 32911 88678 58107 358246 342292 229001 162070 159252 186635 151320 79043 229122 162329 146290 212481 190341 148904 103523 231923 88471 329621 347923 48848 66940 34128 67967 67803 39523 97918 56367 91707 157997 39544 60624 162897 60974 98659 45690 55033 139031 237020 383696 119506 113372 194463 57178 126473 148280 412188 138974 145264 215053 177409 279061 148925 356628 841090 208676 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
lyxonate 9071238 12742437 10494058 12931217 10176523 15693650 9721634 10019351 5880211 13630632 12732338 7817988 9504125 16660692 21427162 13664716 13723402 9518558 10441629 10060702 10928129 14797688 18948360 9881765 16985933 12204964 11373769 9282984 10514001 10922467 17374367 13415719 10817383 10140664 12347446 13165438 8622883 8045240 11376930 10508981 11545947 6315165 9202944 14471333 10451977 13943943 13657248 12210013 7717701 11640115 10816874 11997611 15815951 9518608 15357079 9356292 7025123 5940223 14370546 9483584 13087505 13798475 9081381 11403840 15954538 11064615 20960882 11563414 12396748 9744095 7459093 14841780 12661328 11794628 12447860 25682536 13072111 9856590 7847790 6484513 10061713 12206839 15833008 6324064 10773652 5968890 5516522 7743930 6592431 12101479 9226005 11369365 12176829 12177862 14370843 11056782 7376341 3302005 7892615 10215514 11584665 10869736 18179700 7170092 9464646 9935992 6220450 9848942 10345776 16409343 10814472 2622781 12034847 13258811 8861070 14472328 8698805 2078206 10532448 2159094 4006231 3948517 2535861 3184597 2767169 4919324 1444458 3763951 4507888 2338179 2793907 8583804 22616886 2673669 6399582 5335348 7561131 4199538 955068 7086670 7643787 53506409 5015293 2216915 1992810 2693471 6622970 4617258 2282814 41649430 15685831 33994360 18597554 14091134 19288215 12712000 15871933 45752682 25495576 10804079 13938786 26133488 23008506 16670371 14664316 17472126 23606246 20025083 15528979 17069100 20318724 15838054 19145608 30951376 22520401 14945938 29840399 20401511 18125443 17185652 26279784 22169388 22012467 14476191 13292908 16719739 10104713 14572814 14323463 13553245 20325332 22648955 44303649 14603464 25837530 14311497 11806479 43377936 26492869 23221655 15341437 24679410 31493317 32159373 19400140 15454318 17053303 21103994 31276125
heptenedioate (C7:1-DC)* 243980 214835 181182 496420 216534 416441 781381 656593 391805 376001 318659 394464 497232 275512 879816 280927 222078 647407 288194 263683 377705 368377 278780 189048 309909 715201 1175907 209058 358346 369791 254694 340355 232101 215614 290851 135227 299955 225123 485818 321784 1143068 309642 444940 312862 267079 751831 305302 305000 479340 503669 260911 356268 535229 364659 203923 407077 506039 428729 309994 265767 255158 284383 484433 110954 675296 629502 655080 335665 246005 103293 322385 380719 180173 282970 378889 270802 300892 186327 263058 353911 638681 493625 517914 328601 358943 334009 117019 379457 190493 274655 235826 289540 172549 321741 215133 485769 193868 796703 173054 1472757 520448 307958 571775 489484 809242 397053 278070 1278718 431889 511182 541592 572830 512028 322534 151135 538256 324800 206746 379583 217053 354620 294958 547807 376619 729318 344293 476959 443842 599170 754849 1440573 1771242 717998 1051946 381992 479706 1739280 324227 1030055 431804 1147754 893789 601297 676680 489750 724455 564559 558295 712589 590124 952090 794285 550482 1326595 1823909 321942 750609 467283 562455 951164 1164059 1502886 1657618 430601 564877 1103369 750247 1073209 845828 405937 870299 725640 898872 657139 1115581 613435 517261
perfluorooctanoate (PFOA) 280465 868793 259953 1413824 603978 1333828 905041 515742 453825 777607 852487 472076 421324 550637 863001 576757 497761 378202 630013 545103 834719 1413190 449609 216202 82043 277504 467515 400489 219788 131098 976109 652925 1212605 143200 744447 103756 181843 272768 40039 265300 248127 321072 628175 865810 547583 478039 227249 421265 465868 1053554 454309 343512 1021995 256902 179826 424103 486147 290180 138290 439755 288703 904355 379919 73485 83381 237055 387910 216131 704324 288432 103938 531771 331884 242452 252271 179415 300678 176544 455174 449572 802767 493347 731193 318486 688933 462869 335207 575656 265798 198493 1105680 466138 594930 1216123 140620 168083 314561 789492 186331 340453 318933 258588 236509 253884 123977 112961 98636 453214 393321 267718 63676 246850 285460 170832 274559 1564121 1488038 367033 303387 354292 414895 342352 488633 595293 248385 560549 605063 189123 156558 399027 318404 618670 109372 559297 202301 556311 391672 288651 330057 275489 207905 809080 414809 981540 1450072 1491100 2193850 2201362 628329 1432852 1446034 853422 896590 434019 923572 1956854 1549724 786340 1184712 1029490 711466 671125 476812 558159 606534 1553805 879463 824100 618328 217694 1740440 405314 399848 1101479 1169775 2607264 1458858 734046 1434804 1020821 591449 686958 485872 527663 1654135 4141604 2264460 1251291 2371544 454248 711704 1084105 659962 562052 802303 1292386 951005 893463 1172460 425376 511261 654015 529645
ascorbic acid 3-sulfate* 1657826 1777458 1454156 3095752 770836 3918380 2374709 2951875 2123317 1627951 1138552 1906554 1469187 2225563 10421940 2331636 3198583 1642647 2805915 3204441 2579689 3276281 4129684 2296563 3306866 974537 1713451 2826756 1139909 1316472 14189369 1997585 1388963 608567 2132678 2294326 671761 987414 862127 1845072 1508932 1610580 1412235 4655604 655619 2427463 6126585 2234982 2399244 1057552 1909167 3065647 1255491 1333802 3274976 1246314 1654180 2320547 3390641 771815 4402673 2421956 2686094 2158594 1806959 1683441 2465297 1348335 3768674 769349 500659 1534613 1186443 2742518 1229884 7576352 3817653 1521950 685577 731230 4268449 2224367 901562 1091994 1608162 675286 984387 885229 464368 1162360 237207 1823335 781320 844179 1602654 1984309 1411103 777251 816910 1355757 1486407 1713975 910117 1462457 1406500 2871590 1314251 1561627 276669 4077255 1020792 819648 871564 1055066 1719224 2105393 729514 1743482 586746 819972 2324301 4816676 4036229 2868132 2062164 1442915 2299151 786952 660829 2440583 3194301 2000517 5287442 11674993 1691325 3381214 4290679 1535620 1363159 453628 3719555 2506113 2518551 2601148 1616610 2760360 944751 4900813 5960114 2678187 65742515 9675316 17965854 9225294 1778491 6157805 7443546 8882007 11339732 12101047 3953618 4056987 5632504 16374444 11649000 6448298 7955953 9966754 9178491 5974610 8514175 3461506 13970277 5547954 4539852 12586024 5979338 7328311 7956730 1572024 10558165 15411534 15626656 6066081 5967596 4380329 6239489 3571194 9074604 6745038 4612835 13052898 10201497 9570944 8682280 9731217 10907746 1393354 12005632 10406206 6385002 4074412 12053621 10539059 6669904 7352591 2425418 2300679 18595992 9783056
dihydrocaffeate sulfate (2) 202381 135174 540852 2219149 6459481 683996 251833 211048 151966 65392 414671 93533 180734 180813 369330 822693 68941 318833 142682 98963 509105 320381 153910 70858 58315 726563 123643 112909 90613 997577 76859 2352336 360013 372162 630299 87944 449796 124744 1537563 158765 337106 84613 291838 158861 136070 168998 88417 284852 698223 722372 785567 2787668 802644 909030 277860 819784 408458 514656 456843 314993 1341984 6464429 584767 1027076 1316003 991618 5131506 255167 170706 921294 1093858 1633614 545359 696797 978472 702251 901772 363978 2272783 219801 2706413 639539 824352 174306 507137 884876 11331235 942019 353705 1214062 1810448 330697 1300753 1048826 1286413 228165 1136211 540696 1388993 158994 2845142 475303 279344 4222382 112188 631808 2087732 1714726 2341397 357942 266315 1959583 238371 532195 1826443 674912 3244496 1998279
2-ketocaprylate 649188 963070 1131702 1688828 1226417 2581338 818676 893134 1436792 2147229 971096 505820 2092609 265081 718940 184937 1055338 798303 1317629 760009 793937 557831 1471416 984632 1216828 574552 1791459 480852 435653 1174422 564849 524027 802627 469588 484804 815728 435366 423438 349463 428564 741391 295061 494613 482522 416317 391515 222352 1229638 2523049 625250 775416 2183010 1104803 347606 2023558 981061 2621611 1012403 940146 961277 1406370 1769370 865987 275241 586346 750977 377639 761666 486577 455939 760922 563157 377705 781435 749036 463872 231395 343651 306418 869225 396589 917138 932442 1511422 913807 1032243 669876 1280283 330285 407302 1385081 310211 720630 604187 658127 425942 277565 587292 731090 776763 1151883 932950 734617 588728 289587 1015591 268151 602775 403093 679399 811336 466183 282771 650951 461834 273822 1030197 323390 1256223 2076772 2910895 1033065 2403999 964618 5116875 1438428 243456 3123470 1517928 400384 1719088 1471852 5628336 1528009 3571449 761866 1091998 1526353 622599 2269708 1534878 1179875 1639867 859278 1085836 1204552 1364993 3265874 1090547 3546840 1186805 11776062 2673185 4718259 4410544 3334150 2917192 3790353 4622545 2333716 4661282 8486932 4553195 5002258 4747624 3903963 15618409 5092850 5145102 3332994 3300407 3540112 6076479 2538577 3459752 2039543 4508776 3459546 3607995 3625675 4239306 1848345 5176210 3520618 4172766 6865501 2835825 5988582 4223869 3554672 3595126 7967336 5522776 3513262 4728502 6018042 2704918 3385393 2911156 4037624 4229717 3176920 5388736 5289571 13349414 2463077 3847925 2261753 3293982
"2,6-dihydroxybenzoic acid" 9549837 10700374 7822573 27004619 23073761 43884221 24514663 11898721 18779181 15324498 10862992 7065966 6657817 9697810 59336215 4268135 7090640 8003591 5791029 13363312 8749811 12164896 14775896 9124094 1636120 4117245 3625038 4309189 3639321 10307801 1711258 6175194 12701583 4703730 11400578 7880391 225874 3463572 62368 13656513 9215865 15559055 7974374 5047384 10046684 7207650 20983195 10353899 24147193 8969538 7085432 22595266 18238325 8298051 5907524 6384775 43790700 13354835 6707426 3895376 39937702 5229041 2998277 7663184 3289656 3526244 32029926 8070782 2071446 6769547 701806 11293292 7428258 1696320 4848769 5021948 4042071 76153 4636005 7700680 5514268 7812583 18798203 50882772 20373318 12681427 16359589 25079250 9547909 9701585 5420418 18838898 9049109 12280021 25702708 21883265 6199710 26369331 7028634 3716393 15790374 3998209 4856015 3349352 12449011 3709477 478311 1263692 1061964 5666578 2925742 1709948 2276480 7688437 2914073 813260 8510837 1730374 6864003 11382929 24161718 12580915 8152032 6558149 48237563 21322442 494401 34567449 15625617 24111143 32733179 3008956 11670759 11137248 25196217 22604099 5111750 8704346 14353169 25904722 20652946 8652280 11472941 8240256 8842408 8069660 36522068 9630239 25282410 314560712 22765083 32708481 9121883 16025787 50622252 24269405 18744869 29677403 27985301 29300395 22170112 49385532 28461315 33319135 18905709 51605536 53829574 29075569 35985797 47107522 39037722 44759504 28911382 33718874 31323538 21858207 53611945 20602119 12300334 34238262 25502500 12320409 20100904 25272275 69786829 171092892 180391171 90924013 49899430 15586366 89704122 87216926 212355804 71971836 63323088 16917730 39243791 63601248 34465490 57874745 39380063 37037263 124615205 123212899 35565937 15051591 39656395 10266426 54765277
4-vinylcatechol sulfate 948220 654656 10886324 590472 764554 446491 1245127 430719 1169144 603962 413717 332640 2152009 934909 264760 389506 929648 207594 876030 333107 326484 276353 351367 240671 1907740 337584 494488 1403134 12224461 267012 946291 1932749 201679 575970 126202 137782 532649 233381 438406 893350 522680 279373 538901 231895 267326 1056527 250259 548390 258485 329515 217525 469558 415950 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
succinoyltaurine 23616 38129 36787 22889 68157 44830 32123 46785 78026 33954 45277 24188 102200 68674 96910 72303 107615 133021 42536 78879 45743 81361 72497 106197 52368 101163 137640 72388 184067 32917 30895 18565 94313 74181 20706 25620 50730 88199 62848 66650 47677 90193 54156 76702 71158 64210 78791 38137 58430 26589 25570 33676 35341 51114 125899 64482 94554 35343 84880 60571 47195 167649 ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND ND
"3,5-dichloro-2,6-dihydroxybenzoic acid" 2807750 3903354 1252167 1827127 2054669 5872601 2447668 2469312 2760181 2256500 3015812 3568103 2389859 2562287 2877133 2573315 1850968 1973949 622467 2705871 4223586 1790854 4158737 2916711 983651 3059033 2216664 2953539 1496511 2700139 2572667 3746175 3139397 1052468 2297248 1412644 1266472 2069369 1885153 3911879 2447266 2171366 2214719 2842042 3387231 3103246 1429377 2206432 2503792 2157538 1736921 3011863 3258851 1328604 1089706 2320831 2385993 4014248 2644000 1152689 2631215 4095136 5089612 3077686 1766939 2948206 1970993 3851381 3669024 4089242 1405773 2430433 2452667 2660390 2152747 2281392 1425720 337030 3215719 2272684 2793533 2716695 2635366 2397900 4007687 3285947 2874794 3592821 1994584 2672234 1239267 1622279 2146374 3118904 2615963 3555431 873515 1512715 1951506 2882072 2016635 2323565 1419354 1965513 2887658 1085344 3177901 753171 2135297 833289 1938461 3098589 3933310 4578920 1434333 3127415 940237 3683092 1284095 2136126 15238202 4655990 3353577 14322138 4854428 7760988 4414724 594126 3531140 4402784 5205453 3434254 1830073 5723812 3151844 4200311 4440267 5666204 3151589 4720075 3535913 4801755 5020448 4108073 4868923 3535260 3457005 4056390 4315972 2913302 7162242 14404557 15177325 6987323 13445157 15973382 6687052 4643130 6158079 9117245 7804715 11924645 23262734 8246502 13253155 11277823 7683635 6321027 7746395 5397941 7476641 9894061 7946922 7738539 15997025 11052060 1753800 7359608 8632411 8322607 7903044 13056922 7377587 12440947 8860483 10980223 6745288 4411688 6970187 8511934 11530834 13020980 18731766 4740350 11160114 10244471 15498845 12608663 8401368 12385022 6226648 6542131 11739768 5651190 11254564 11560771 4034283 5658046 11010398 10844292
2-hydroxy-4-(methylthio)butanoic acid 428784 205681 334784 266701 359089 249754 445496 626560 392566 239716 443837 606169 247215 322039 417105 193029 346406 277662 182406 405621 218279 237060 205732 142893 515946 149731 231960 561487 284259 369146 296675 219833 212874 253254 263462 273341 433637 155047 345567 248705 242409 114939 248708 223056 487268 227164 170071 272000 619453 256933 283896 199037 256785 390239 369636 232047 253822 330397 488154 642590 247035 311849 288774 336958 260786 559404 352523 368144 280510 454516 363760 202194 494094 792223 198372 372398 260364 473203 535398 313935 257813 257831 175935 228199 208124 455902 449638 383589 419975 269068 195080 338295 229870 412539 362897 112244 378378 321373 345254 340424 108583 501156 304635 380297 356404 223648 351563 379437 212912 280698 310478 498468 149953 314427 319076 211267 417169 208203 239141 555107 666807 871181 248137 844410 381512 552190 1858956 1731985 546559 933567 256096 488790 1111007 740901 713851 774417 925570 835242 697177 1318093 460795 984139 1093937 1493159 703256 1352673 903532 289625 900909 498149 2752781 821547 1257377 793175 883651 862998 1196935 1016755 633826 1459251 1059655 964717 903873 906730 1634667 1039016 1340593 725517 947190 1528145 2809306 1297275 2089568 2009748 291366 1304476 927456 2456740 867285 907898 583144 783499 1642599 1747353 721682 1419568 1162038 1341592 714521 1004084 1060675 917885 793834 548054 837967 965539 721725 1551424 1307262 584738 1048225 1400438 977648 1618927 854582 1317344 1566959 1064144
pentose acid* 1207643 256767 391750 636977 223550 370276 455213 1106158 413003 1347589 203597 376584 276256 466891 1753730 410389 626763 594839 2502943 168848 315662 1012705 2450511 116160 1255431 645485 496789 4525293 512052 265570 916969 213961 603859 259043 325092 503910 492369 283127 680523 698923 559068 273385 387095 1682558 349666 415919 273905 1248865 861549 650161 162603 109861 250596 162960 806200 942285 250941 420156 426927 66205 79166 222705 2709428 748040 149178 81436 790814 470689 1042755 418535 231059 351793 2108703 193831 408501 189074 372059 339796 234248 371305 461112 91402 171517 166730 787021 174278 197172 602806 1030911 702489 2544719 460268 77838 335156 720484 184751 143340 1132811 726334 591927 1142625 417243 1806941 263129 2128416 1933743 12578946 1817000 3255065 595352 4591799 711378 2050297 1429939 11392016 512015 195865 425400 6006048 475184 3375535 1244751 7749205 2465596 1077858 2579534 470968 1732958 4015105 2792281 241760 748452 6229756 1815494 2740745 610788 3624605 1652109 2253847 586610 765917 526496 1457339 1389214 637848 1025909 2598099 6082132 1318403 2133862 637967 5052313 935098 1716909 4397971 1828865 3164394 587072 951590 336631 1530069 1729722 1689587 9307606 524528 3799175 484099 452604 6237080 2431024 1010728 2389835 3635421 7825770 6413592 1043596 734040 771545 3657191 4458984
decadienedioic acid (C10:2-DC)** 374708 314445 147328 281902 376910 602461 424129 122009 1978171 538781 389106 403806 726804 308344 385037 166201 272554 235455 1432140 287252 1601574 1729549 1259968 623216 462304 262841 1409875 3739433 808707 1248901 1263069 1257316 394837 632638 100822 327423 1008455 205882 78882 127993 93829 352076 356160 821482 1513414 506698 639394 419269 84320 343963 509116 349940 85470 245863 483293 325860 1750265 1583754 975410 68442 688753 219943 792672 668308 1176843 745872 1454153 558258 328248 926880 339333 629684 1041824 673853 233980 234972 157734 58252 104390 69993 262779 194309 394657 388360 193301 322654 774454 143378 406563 183018 252009 954107 184534 717983 189639 325080 3537165 1064229 206074 1703861 530842 619454 66432 795858 1058050 1129776 331192 1111547 509815 744530 899089 412179 165397 510278 590184 1505624 1088785 1476938 290318 4209798 603148 721319 3978091 479648 1073541 815449 371214 525784 1468754 1345252 74837 981970 451230 441741 777929 2367889 1263046 1059139 997367 508623 584568 523226 605193 289709 920530 3318001 1499185 3252132 1640821 632502 316153 343245 1421482 1615312 1041048 707208 1038548 901621 531119 1463063 1067519 687153 1319084 1085084 467874 1250111 1909239 1096978 1057547 598989 502332 2097701 1976332 549431 833839 845928 1226311 764451 2056087 784309
perfluorohexanesulfonate (PFHxS) 726977 618215 152448 868510 501998 1466180 998968 540511 1183093 496624 4510766 297822 713845 1974673 1711046 1079129 612546 231655 528240 348491 5296925 309861 480866 168600 186019 156421 301974 1193083 490937 112030 1235235 980864 3665746 197649 1073293 76919 162322 159702 151675 248551 590161 221105 622038 482473 714210 694142 399848 686848 1295254 2769135 4910666 174265 573719 168421 486444 673115 584118 279676 510563 4009720 183077 566890 500794 154802 235923 520817 273566 146501 516728 444760 274413 609975 632995 477312 334046 218733 249496 214297 317468 5034891 1223423 512251 569594 244542 260211 616369 523762 164170 2010175 56016 99732 2879630 1362039 509802 509202 244769 804554 204087 2266465 462315 198355 423835 527804 225387 32083 521115 258110 204206 137211 462289 614723 1363893 387716 232533 222144 284871 190375 1068497 432730 710055 639385 213103 139566 307567 819834 305551 133324 2942269 1919459 121661 335786 229978 268004 697301 476463 619992 755240 512748 580683 454300 1118887 362644 217823 715199 833344 143953 1028556 2522958 899316 7357850 3327106 830507 534345 16348783 800668 504410 508930 2901231 1308481 540648 1281752 766603 1387647 5230687 1420440 522089 1927849 644263 1615873 1822100 684471 706106 228378 694906 496162 1019469 3293523 741362 1499554 3170601 566062 862416 1283061 255463 638277 802489 867682 954540 1335790 2061236 811865 8828982 541465 842093 1061039 547914 766547 770528 899616 1201348 790614 4713159 439184 702789 867939 749311
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name SUPER_PATHWAY SUB_PATHWAY INCHIKEY SMILES CAS CHEMSPIDER HMDB KEGG PUBCHEM PLATFORM
alpha-ketoglutarate Energy TCA Cycle KPGXRSRHYNQIFN-UHFFFAOYSA-N O=C(C(O)=O)CCC(O)=O "328-50-7,22202-68-2,305-72-6" 50 HMDB0000208 C00026 51 Polar
3-hydroxyisobutyrate Amino Acid "Leucine, Isoleucine and Valine Metabolism" DBXBTMSZEOQQDU-UHFFFAOYSA-N CC(C(O)=O)CO 2068-83-9 10140307 "HMDB0000023,HMDB0000336" "C01188,C06001" 11966314 Polar
3-hydroxy-3-methylglutarate Lipid Mevalonate Metabolism NPOAOTPXWNWTSH-UHFFFAOYSA-N CC(CC(O)=O)(CC(O)=O)O 503-49-1 4573695 HMDB0000355 C03761 "16,625,459,993" Polar
2-hydroxyphenylacetate Amino Acid Phenylalanine Metabolism CCVYRRGZDBSHFU-UHFFFAOYSA-N OC(CC1=C(O)C=CC=C1)=O 614-75-5 11476 HMDB0000669 C05852 11970 Polar
phenylpyruvate Amino Acid Phenylalanine Metabolism BTNMPGBKDVTSJY-UHFFFAOYSA-N O=C(C(O)=O)CC1=CC=CC=C1 156-06-9 972 HMDB0000205 C00166 997 Polar
succinate Energy TCA Cycle KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(CCC(O)=O)=O 110-15-6 1078 HMDB0000254 C00042 1110 Polar
3-hydroxybutyrate (BHBA) Lipid Ketone Bodies WHBMMWSBFZVSSR-UHFFFAOYSA-N CC(O)CC(O)=O 625-72-9 428 "HMDB0000442,HMDB0000357,HMDB0000011" "C03197,C01089" "9,431,844,192,135" Polar
cystine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" LEVWYRKDKASIDU-UHFFFAOYSA-N NC(C(O)=O)CSSCC(N)C(O)=O 56-89-3 575 HMDB0000192 C00491 67678 Polar
fumarate Energy TCA Cycle VZCYOOQTPOCHFL-OWOJBTEDSA-N OC(/C=C/C(O)=O)=O 100-17-8 10197150 HMDB0000134 C00122 444972 Polar
gluconate Xenobiotics Food Component/Plant RGHNJXZEOKUKBD-SQOUGZDYSA-N OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O 527-07-1 10240 HMDB0000625 C00257 "106,903,085,666" Polar
glutarate (C5-DC) Lipid "Fatty Acid, Dicarboxylate" JFCQEDHGNNZCLN-UHFFFAOYSA-N OC(CCCC(O)=O)=O 110-94-1 3618533 HMDB0000661 C00489 "7,434,418,048" Polar
hypotaurine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" VVIUBCNYACGLLV-UHFFFAOYSA-N NCCS(O)=O 300-84-5 96959 HMDB0000965 C00519 107812 Polar
myo-inositol Lipid Inositol Metabolism CDAISMWEOUEBRE-GPIVLXJGSA-N O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O 87-89-8 10239179 HMDB0000211 C00137 892 Polar
methylmalonate (MMA) Lipid Fatty Acid Metabolism (also BCAA Metabolism) ZIYVHBGGAOATLY-UHFFFAOYSA-N O=C(C(C(O)=O)C)O 516-05-2 473 HMDB0000202 C02170 487 Polar
orotate Nucleotide "Pyrimidine Metabolism, Orotate containing" PXQPEWDEAKTCGB-UHFFFAOYSA-N O=C(C1=CC(O)=NC(O)=N1)O 50887-69-9 942 HMDB0000226 C00295 967 Polar
lactate Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" JVTAAEKCZFNVCJ-UHFFFAOYSA-N CC(O)C(O)=O 79-33-4 592 HMDB0000190 C00186 612 Polar
salicylate Xenobiotics Drug - Topical Agents YGSDEFSMJLZEOE-UHFFFAOYSA-N OC1=C(C(O)=O)C=CC=C1 69-72-7 331 HMDB0001895 C00805 338 Polar
glucose Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" WQZGKKKJIJFFOK-DVKNGEFBSA-N O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 50-99-7 71358 HMDB0000122 C00031 5793 Polar
alpha-ketobutyrate Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" TYEYBOSBBBHJIV-UHFFFAOYSA-N OC(C(CC)=O)=O 600-18-0 2829426 HMDB0000005 C00109 58 Polar
mannose Carbohydrate "Fructose, Mannose and Galactose Metabolism" WQZGKKKJIJFFOK-DXQLJALPSA-N O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)[C@H]1O 3458-28-4 141983 HMDB0000169 "C00159,C02209,C00936" "8,230,843,968,018,560,000,000" Polar
pyruvate Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" LCTONWCANYUPML-UHFFFAOYSA-N CC(C(O)=O)=O 127-17-3 96901 HMDB0000243 C00022 1060 Polar
uracil Nucleotide "Pyrimidine Metabolism, Uracil containing" ISAKRJDGNUQOIC-UHFFFAOYSA-N O=C(NC=C1)NC1=O 66-22-8 1141 HMDB0000300 C00106 1174 Polar
xylose Carbohydrate Pentose Metabolism PYMYPHUHKUWMLA-VPENINKCSA-N O=C[C@@H]([C@H]([C@@H](CO)O)O)O 609-06-3 85957 HMDB0000098 C00181 135191 Polar
arabinose Carbohydrate Pentose Metabolism SRBFZHDQGSBBOR-SQOUGZDYSA-N O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O 28697-53-2 59687 HMDB0029942 C00216 66308 Polar
fructose Carbohydrate "Fructose, Mannose and Galactose Metabolism" RFSUNEUAIZKAJO-ARQDHWQXSA-N OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O 57-48-7 5764 HMDB0000660 C00095 2723872 Polar
maltose Carbohydrate Glycogen Metabolism GUBGYTABKSRVRQ-ASMJPISFSA-N O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)O)O)O 6363-53-7 388469 HMDB0000163 C00208 10991489 Polar
dihydroorotate Nucleotide "Pyrimidine Metabolism, Orotate containing" UFIVEPVSAGBUSI-UHFFFAOYSA-N O=C(C(NC1=O)CC(N1)=O)O 155-54-4 628 HMDB03349 C00337 648 Polar
sucrose Carbohydrate Disaccharides and Oligosaccharides CZMRCDWAGMRECN-UGDNZRGBSA-N OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O 57-50-1 5768 HMDB0000258 C00089 5988 Polar
allantoin Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" POJWUDADGALRAB-UHFFFAOYSA-N O=C(N1)C(NC(N)=O)NC1=O 97-59-6 199 HMDB0000462 "C02348,C01551,C02350" "439,714,204,439,713" Polar
xanthine Nucleotide "Purine Metabolism, (Hypo)Xanthine/Inosine containing" LRFVTYWOQMYALW-UHFFFAOYSA-N O=C(N1)C(N=CN2)=C2NC1=O 69-89-6 1151 HMDB0000292 C00385 1188 Polar
glycerate Carbohydrate "Glycolysis, Gluconeogenesis, and Pyruvate Metabolism" RBNPOMFGQQGHHO-UHFFFAOYSA-N O=C(O)C(O)CO 600-19-1 732 "HMDB0000139,HMDB0006372" C00258 "439,194,752" Polar
N-acetylmethionine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" XUYPXLNMDZIRQH-LURJTMIESA-N O=C(O)[C@H](CCSC)NC(C)=O 65-82-7 395338 HMDB0011745 C02712 448580 Polar
N-acetylvaline Amino Acid "Leucine, Isoleucine and Valine Metabolism" IHYJTAOFMMMOPX-LURJTMIESA-N O=C(O)[C@@H](NC(C)=O)C(C)C 96-81-1 60154 HMDB0011757 66789 Polar
N-acetylalanine Amino Acid Alanine and Aspartate Metabolism KTHDTJVBEPMMGL-VKHMYHEASA-N O=C(O)[C@@H](NC(C)=O)C 97-69-8 79449 HMDB0000766 C02847 88064 Polar
azelate (C9-DC) Lipid "Fatty Acid, Dicarboxylate" BDJRBEYXGGNYIS-UHFFFAOYSA-N O=C(O)CCCCCCCC(O)=O 123-99-9 2179 HMDB0000784 C08261 2266 Polar
methylsuccinate Amino Acid "Leucine, Isoleucine and Valine Metabolism" WXUAQHNMJWJLTG-UHFFFAOYSA-N CC(C(O)=O)CC(O)=O 498-21-5 9922 HMDB0001844 10349 Polar
ethylmalonate Amino Acid "Leucine, Isoleucine and Valine Metabolism" UKFXDFUAPNAMPJ-UHFFFAOYSA-N CCC(C(O)=O)C(O)=O 601-75-2 11263 HMDB0000622 11756 Polar
suberate (C8-DC) Lipid "Fatty Acid, Dicarboxylate" TYFQFVWCELRYAO-UHFFFAOYSA-N OC(CCCCCCC(O)=O)=O 505-48-6 10025 HMDB0000893 C08278 10457 Polar
glucuronate Carbohydrate Aminosugar Metabolism AEMOLEFTQBMNLQ-QIUUJYRFSA-N O[C@@H]1O[C@H]([C@](O)=O)[C@@H](O)[C@H](O)[C@H]1O 207300-70-7 58552 HMDB0000127 C16245 "441,478,236,779,769,000,000,000,000,000" Polar
N-acetylglutamate Amino Acid Glutamate Metabolism RFMMMVDNIPUKGG-YFKPBYRVSA-N O=C(O)CC[C@@H](C(O)=O)NC(C)=O 8/3/17 1266066 HMDB0001138 C00624 70914 Polar
ribitol Carbohydrate Pentose Metabolism HEBKCHPVOIAQTA-ZXFHETKHSA-N OC[C@@H](O)[C@@H](O)[C@@H](O)CO 488-81-3 10254628 "HMDB0002917,HMDB0001851,HMDB0000568,HMDB0000508" "C00379,C01904,C00474,C00532" 6912 Polar
2-isopropylmalate Xenobiotics Food Component/Plant BITYXLXUCSKTJS-UHFFFAOYSA-N OC(CC(O)=O)(C(C)C)C(O)=O 3237-44-3 76 HMDB0000402 C02504 77 Polar
quinate Xenobiotics Food Component/Plant AAWZDTNXLSGCEK-WYWMIBKRSA-N O[C@@]1([C@](O)(C[C@@](C(O)=O)(C[C@]1(O)[H])O)[H])[H] 77-95-2 10246715 HMDB0003072 C00296 6508 Polar
maleate Lipid "Fatty Acid, Dicarboxylate" VZCYOOQTPOCHFL-UHFFFAOYSA-N O=C(C=CC(O)=O)O 110-16-7 392248 HMDB0000176 C01384 444266 Polar
N-acetylaspartate (NAA) Amino Acid Alanine and Aspartate Metabolism OTCCIMWXFLJLIA-BYPYZUCNSA-N OC([C@@H](NC(C)=O)CC(O)=O)=O "997-55-7,997-55-7" 58576 HMDB0000812 C01042 65065 Polar
erythritol Xenobiotics Food Component/Plant UNXHWFMMPAWVPI-UHFFFAOYSA-N OCC(O)C(CO)O 149-32-6 13835932 HMDB0002994 C00503 222285 Polar
adipate (C6-DC) Lipid "Fatty Acid, Dicarboxylate" WNLRTRBMVRJNCN-UHFFFAOYSA-N OC(CCCCC(O)=O)=O 124-04-9 191 HMDB0000448 C06104 196 Polar
"1,6-anhydroglucose" Xenobiotics Food Component/Plant TWNIBLMWSKIRAT-UHFFFAOYSA-N OC1C(CO2)OC2C(O)C1O 498-07-7 9587432 HMDB0000640 2724705 Polar
ribonate Carbohydrate Pentose Metabolism QXKAIJAYHKCRRA-BXXZVTAOSA-N OC([C@H](O)[C@H](O)[C@H](O)CO)=O 8/3/36 4574162 HMDB0000867 C01685 5460677 Polar
threonate Cofactors and Vitamins Ascorbate and Aldarate Metabolism JPIJQSOTBSSVTP-UHFFFAOYSA-N O=C(O)C(O)([H])C([H])(O)CO 70753-61-6 133224 "HMDB0062620,HMDB0000943" C01620 "1,511,525,460,407" Polar
pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism HXACOUQIXZGNBF-UHFFFAOYSA-N OC1=C(C(O)=O)C(CO)=CN=C1C 82-82-6 6467 HMDB0000017 C00847 6723 Polar
3-hydroxysebacate Lipid "Fatty Acid, Monohydroxy" OQYZCCKCJQWHIE-UHFFFAOYSA-N OC(CC(O)CCCCCCC(O)=O)=O 73141-46-5 2285525 HMDB0000350 3017884 Polar
sebacate (C10-DC) Lipid "Fatty Acid, Dicarboxylate" CXMXRPHRNRROMY-UHFFFAOYSA-N OC(CCCCCCCCC(O)=O)=O 111-20-6 5004 HMDB0000792 C08277 5192 Polar
N-acetylglutamine Amino Acid Glutamate Metabolism KSMRODHGGIIXDV-YFKPBYRVSA-N OC([C@H](CCC(N)=O)NC(C)=O)=O 2490-97-3 158492 HMDB0006029 C02716 182230 Polar
alpha-hydroxyisovalerate Amino Acid "Leucine, Isoleucine and Valine Metabolism" NGEWQZIDQIYUNV-UHFFFAOYSA-N OC(C(O)=O)C(C)C 600-37-3 90190 HMDB0000407 99823 Polar
erythronate* Carbohydrate Aminosugar Metabolism JPIJQSOTBSSVTP-PWNYCUMCSA-N OC[C@@H](O)[C@@H](O)C(O)=O 88759-55-1 2061231 HMDB0000613 2781043 Polar
1-methylurate Xenobiotics Xanthine Metabolism QFDRTQONISXGJA-UHFFFAOYSA-N CN1C(NC(N2)=C(C1=O)NC2=O)=O 708-79-2 62926 HMDB0003099 C16359 69726 Polar
5-acetylamino-6-amino-3-methyluracil Xenobiotics Xanthine Metabolism POQOTWQIYYNXAT-UHFFFAOYSA-N O=C(NC(N)=C1NC(C)=O)N(C)C1=O 1196153-01-1 79659 HMDB0004400 C16366 88299 Polar
orotidine Nucleotide "Pyrimidine Metabolism, Orotate containing" FKCRAVPPBFWEJD-XVFCMESISA-N O=C(C=C(C(O)=O)N1[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)NC1=O 314-50-1 83729 HMDB0000788 92751 Polar
gulonate* Cofactors and Vitamins Ascorbate and Aldarate Metabolism RGHNJXZEOKUKBD-NRXMZTRTSA-N OC([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)=O 20246-53-1 7969943 HMDB0003290 C00800 152304 Polar
cholesterol sulfate Lipid Sterol BHYOQNUELFTYRT-UHFFFAOYSA-N CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CCC(OS(=O)(O)=O)C3)C)C4CC1 2864-50-8 4371550 HMDB00653 C18043 65076 Polar
"3,4-dihydroxybutyrate" Lipid "Fatty Acid, Dihydroxy" DZAIOXUZHHTJKN-UHFFFAOYSA-N O=C(CC(CO)O)O 51267-44-8 HMDB0000337 150929 Polar
N6-acetyllysine Amino Acid Lysine Metabolism DTERQYGMUDWYAZ-ZETCQYMHSA-N N[C@@H](CCCCNC(C)=O)C(O)=O 692-04-6 83801 HMDB0000206 C02727 92832 Polar
mannitol/sorbitol Carbohydrate "Fructose, Mannose and Galactose Metabolism" FBPFZTCFMRRESA-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)CO 440 "HMDB0000247,HMDB0000765" "C00392,C00794" "57,806,251" Polar
N-acetylserine Amino Acid "Glycine, Serine and Threonine Metabolism" JJIHLJJYMXLCOY-BYPYZUCNSA-N OC[C@@H](C(O)=O)NC(C)=O 97-14-3 58744 HMDB0002931 65249 Polar
2-hydroxyglutarate Lipid "Fatty Acid, Dicarboxylate" HWXBTNAVRSUOJR-UHFFFAOYSA-N O=C(O)CCC(O)C(O)=O 40951-21-1 42 HMDB0059655 C02630 43 Polar
"2S,3R-dihydroxybutyrate" Lipid "Fatty Acid, Dihydroxy" LOUGYXZSURQALL-GBXIJSLDSA-N C[C@@H](O)[C@H](O)C(O)=O 5057-93-2 9139682 HMDB0002453 10964471 Polar
"2R,3R-dihydroxybutyrate" Lipid "Fatty Acid, Dihydroxy" LOUGYXZSURQALL-PWNYCUMCSA-N OC([C@H](O)[C@H](O)C)=O 759-06-8 17215960 HMDB0000498 13120901 Polar
alpha-ketoglutaramate* Amino Acid Glutamate Metabolism COJBGNAUUSNXHX-UHFFFAOYSA-N NC(CCC(C(O)=O)=O)=O 18465-19-5 HMDB0001552 C00940 48 Polar
"2,3-dihydroxyisovalerate" Xenobiotics Food Component/Plant JTEYKUFKXGDTEU-UHFFFAOYSA-N OC(C(O)C(C)(O)C)=O 1756-18-9 657 HMDB0012141 C04039 677 Polar
3-methylglutaconate Amino Acid "Leucine, Isoleucine and Valine Metabolism" WKRBKYFIJPGYQC-DUXPYHPUSA-N OC(C/C(C)=C/C(O)=O)=O 5746-90-7 1267861 HMDB0000522 1551553 Polar
hydantoin-5-propionate Amino Acid Histidine Metabolism VWFWNXQAMGDPGG-UHFFFAOYSA-N O=C1NC(C(CCC(O)=O)N1)=O 5624-26-0 761 HMDB0001212 C05565 782 Polar
4-hydroxy-2-oxoglutaric acid Lipid "Fatty Acid, Dicarboxylate" WXSKVKPSMAHCSG-UHFFFAOYSA-N OC(C(O)=O)CC(C(O)=O)=O 1187-99-1 579 HMDB0002070 C01127 599 Polar
S-methylcysteine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" IDIDJDIHTAOVLG-VKHMYHEASA-N OC([C@H](CSC)N)=O 1187-84-4 22826 HMDB0002108 "24,417,705,817,488,100" Polar
mannonate* Xenobiotics Food Component/Plant RGHNJXZEOKUKBD-MBMOQRBOSA-N O=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O 642-99-9 2496757 3246006 Polar
3-hydroxyadipate Lipid "Fatty Acid, Dicarboxylate" YVOMYDHIQVMMTA-UHFFFAOYSA-N OC(CC(O)=O)CCC(O)=O 133894 HMDB0000345 151913 Polar
N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism SRXKAYJJGAAOBP-UHFFFAOYSA-N CC(NCCCC(N)C(O)=O)=O 8096135 HMDB0003357 C00437 9920500 Polar
N-formylanthranilic acid Amino Acid Tryptophan Metabolism LLLPDUXGHXIXIW-UHFFFAOYSA-N OC(C1=CC=CC=C1N([H])C=O)=O 3342-77-6 91624 HMDB0004089 C05653 101399 Polar
N-acetyltaurine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" CXJAAWRLVGAKDV-UHFFFAOYSA-N O=S(CCNC(C)=O)(O)=O 140553 HMDB0240253 159864 Polar
2-keto-3-deoxy-gluconate Xenobiotics Food Component/Plant WPAMZTWLKIDIOP-WVZVXSGGSA-N OC[C@@H](O)[C@@H](O)CC(C(O)=O)=O 17510-99-5 141630 HMDB0001353 C00204 161227 Polar
arabonate/xylonate Carbohydrate Pentose Metabolism QXKAIJAYHKCRRA-JJYYJPOSSA-N OC([C@H]([C@@H]([C@@H](CO)O)O)O)=O HMDB0000539 "C00502,C05411" "1,220,456,602,431" Polar
acesulfame Xenobiotics Food Component/Plant YGCFIWIQZPHFLU-UHFFFAOYSA-N CC1=CC(NS(O1)(=O)=O)=O 55589-62-3 33607 HMDB0033585 36573 Polar
3-hydroxyhexanoate Lipid "Fatty Acid, Monohydroxy" HPMGFDVTYHWBAG-UHFFFAOYSA-N CCCC(O)CC(O)=O 10191-24-9 133518 "HMDB0061652,HMDB0010718" 151492 Polar
arabitol/xylitol Carbohydrate Pentose Metabolism HEBKCHPVOIAQTA-IMJSIDKUSA-N OC[C@@H](C([C@H](CO)O)O)O "HMDB0001851,HMDB0000568,HMDB0002917" "C00379,C00542,C01904" "941,546,912" Polar
citraconate/glutaconate Energy TCA Cycle HNEGQIOMVPPMNR-IHWYPQMZSA-N C/C(C(O)=O)=C/C(O)=O "HMDB0000634,HMDB0000620" "C02226,C02214" "5,280,498,643,798" Polar
2-hydroxybutyrate/2-hydroxyisobutyrate Amino Acid Glutathione Metabolism AFENDNXGAFYKQO-UHFFFAOYSA-N CCC(O)C(O)=O "HMDB0000729,HMDB00008" "C21297,C05984" "4,408,644,277,439" Polar
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)* Lipid Phosphatidylinositol (PI) KIQYUSYSJTUGFZ-LSLODQAYSA-N O=C(CCCCCCCCCCCCCCC)OC[C@@]([H])(OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O 24767674 HMDB0009789 Polar
ascorbic acid 2-sulfate Cofactors and Vitamins Ascorbate and Aldarate Metabolism SKKZOYBAANIUOV-ZAFYKAAXSA-N O[C@@H](CO)[C@@](C1=O)([H])OC(O)=C1OS(O)(=O)=O 77998 HMDB0060649 54676864 Polar
"2,3-dihydroxy-2-methylbutyrate" Amino Acid "Leucine, Isoleucine and Valine Metabolism" AOWPAWLEXIYETE-UHFFFAOYSA-N OC(C)(C(O)=O)C(C)O 14868-24-7 266858 HMDB0029576 301941 Polar
perfluorooctanesulfonate (PFOS) Xenobiotics Chemical YFSUTJLHUFNCNZ-UHFFFAOYSA-N O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O)=O 1763-23-1 67068 HMDB0059586 C18142 74483 Polar
N-oxalyl glycine (NOG) Xenobiotics Food Component/Plant BIMZLRFONYSTPT-UHFFFAOYSA-N O=C(NCC(O)=O)C(O)=O 2338366 3080614 Polar
lyxonate Carbohydrate Pentose Metabolism QXKAIJAYHKCRRA-PZGQECOJSA-N OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=O HMDB0060255 Polar
heptenedioate (C7:1-DC)* Lipid "Fatty Acid, Dicarboxylate" OXQWBLJQOBXJPM-DUXPYHPUSA-N OC(CCC/C=C/C(O)=O)=O Polar
perfluorooctanoate (PFOA) Xenobiotics Chemical SNGREZUHAYWORS-UHFFFAOYSA-N OC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=O 9180 HMDB0059587 9554 Polar
ascorbic acid 3-sulfate* Cofactors and Vitamins Ascorbate and Aldarate Metabolism FBFZPSQPKNIVMT-ZAFYKAAXSA-N O=C1O[C@@]([C@@H](O)CO)([H])C(OS(=O)(O)=O)=C1O 9600241 11425365 Polar
dihydrocaffeate sulfate (2) Xenobiotics Food Component/Plant WEPNMLSXEATIJK-UHFFFAOYSA-N OC1=CC(CCC(O)=O)=CC=C1OS(O)(=O)=O Polar
2-ketocaprylate Amino Acid "Leucine, Isoleucine and Valine Metabolism" GPPUPQFYDYLTIY-UHFFFAOYSA-N CCCCCCC(C(O)=O)=O 328-51-8 60921 HMDB13211 67600 Polar
"2,6-dihydroxybenzoic acid" Xenobiotics Drug - Topical Agents AKEUNCKRJATALU-UHFFFAOYSA-N OC(C1=C(O)C=CC=C1O)=O 303-07-1 8974 HMDB0013676 9338 Polar
4-vinylcatechol sulfate Xenobiotics Benzoate Metabolism ILVXQMHYFMBCMJ-UHFFFAOYSA-N C=CC(C=C1O)=CC=C1OS(=O)(O)=O Polar
succinoyltaurine Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" SBQWITJAJITAMM-UHFFFAOYSA-N OC(CCC(NCCS(=O)(O)=O)=O)=O 20509456 Polar
"3,5-dichloro-2,6-dihydroxybenzoic acid" Xenobiotics Chemical KLXACYSQYFWVLM-UHFFFAOYSA-N ClC1=C(O)C(C(O)=O)=C(O)C(Cl)=C1 24339141 24721632 Polar
2-hydroxy-4-(methylthio)butanoic acid Amino Acid "Methionine, Cysteine, SAM and Taurine Metabolism" ONFOSYPQQXJWGS-UHFFFAOYSA-N CSCCC(O)C(O)=O 583-91-5 HMDB0037115 11427 Polar
pentose acid* Partially Characterized Molecules Partially Characterized Molecules HMDB0000892 C00803 7991 Polar
decadienedioic acid (C10:2-DC)** Lipid "Fatty Acid, Dicarboxylate" FRWVXIATCBRYHA-KPMZXABDSA-N OC(/C=C/C=C/CCCCC(O)=O)=O 17789717 Polar
perfluorohexanesulfonate (PFHxS) Xenobiotics Chemical QZHDEAJFRJCDMF-UHFFFAOYSA-N FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(O)=O 355-46-4 HMDB0094700 Polar
METABOLITES_END
#END