#METABOLOMICS WORKBENCH SIMR_Core_Facility_20230409_210459 DATATRACK_ID:3853 STUDY_ID:ST002553 ANALYSIS_ID:AN004204 PROJECT_ID:PR001645 VERSION 1 CREATED_ON April 10, 2023, 8:05 am #PROJECT PR:PROJECT_TITLE Exploring the Impact of Oral Arabic Gum Consumption on Sphingolipid Metabolism PR:PROJECT_TITLE and human metabolites in Chronic Kidney Disease: A Mass Spectrometry Analysis PR:PROJECT_TYPE LC-MS/MS PR:PROJECT_SUMMARY Globally, the incidence of chronic kidney disease is increasing, raising serious PR:PROJECT_SUMMARY concerns about its impact on public health. It also poses significant difficulty PR:PROJECT_SUMMARY in finding novel early diagnostics, understanding biochemical pathways, PR:PROJECT_SUMMARY monitoring patients, and prognosis. Any metabolite found in a biofluid, or PR:PROJECT_SUMMARY tissue may act as a driver, signal, or both in the emergence or spread of the PR:PROJECT_SUMMARY disease. As a result, metabolomics is a very useful strategy in this therapeutic PR:PROJECT_SUMMARY setting. Broad metabolite coverage is essential since it strives to offer a PR:PROJECT_SUMMARY representative image of a biological system. An untargeted metabolomics-based PR:PROJECT_SUMMARY method was used in this cross-sectional study to identify metabolomic changes PR:PROJECT_SUMMARY and their relationship to pathways in the Arabic gum patient group and control PR:PROJECT_SUMMARY participants. Plasma samples were collected from 88 participants who met the PR:PROJECT_SUMMARY inclusion criteria, of whom 43 control patients were treated with a placebo and PR:PROJECT_SUMMARY 45 intervention patients were treated with Arabic gum. Highly sensitive PR:PROJECT_SUMMARY ultra-high-performance liquid chromatography with electrospray ionization and PR:PROJECT_SUMMARY quadrupole time-of-flight mass spectrometry was used to analyze the plasma PR:PROJECT_SUMMARY samples (UHPLC-ESI-QTOF-MS). We investigated the effect of Arabic gum on PR:PROJECT_SUMMARY individual metabolites using a two-tailed independent student t-test. The PR:PROJECT_SUMMARY results showed that 31 out of 92 identified metabolites were found to be PR:PROJECT_SUMMARY statistically significant (p < 0.05). L-Leucine and 5'-Methylthioadenosine were PR:PROJECT_SUMMARY the significantly increased metabolites in the Arabic gum group. Conversely, PR:PROJECT_SUMMARY triethylamine, D-limonene, 4-methylphenylacetic acid, and sphingosine levels PR:PROJECT_SUMMARY were significantly lower in the Arabic gum group compared to the control. Arabic PR:PROJECT_SUMMARY gum primarily affected multiple metabolic pathways, including glycine and PR:PROJECT_SUMMARY serine, arginine and proline, valine, leucine, and isoleucine degradation, PR:PROJECT_SUMMARY phenylalanine and tyrosine, urea cycle, and sphingolipid. The results from this PR:PROJECT_SUMMARY study provide insights into the potential diagnostic significance of different PR:PROJECT_SUMMARY metabolites in chronic kidney disease and their impact on specific metabolic PR:PROJECT_SUMMARY pathways. However, further research involving larger cohorts is necessary to PR:PROJECT_SUMMARY validate the observed metabolite changes following Arabic gum intake and their PR:PROJECT_SUMMARY diagnostic value for chronic kidney disease. PR:INSTITUTE Sharjah Institute for Medical Research PR:DEPARTMENT Sharjah Institute for Medical Research PR:LABORATORY Biomarker Discovery Group PR:LAST_NAME Facility PR:FIRST_NAME Core PR:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, PR:ADDRESS UAE, Sharjah, 000, United Arab Emirates PR:EMAIL tims-tof@sharjah.ac.ae PR:PHONE +971 6 5057656 #STUDY ST:STUDY_TITLE Exploring the Impact of Oral Arabic Gum Consumption on Sphingolipid Metabolism ST:STUDY_TITLE and human metabolites in Chronic Kidney Disease: A Mass Spectrometry Analysis ST:STUDY_SUMMARY Globally, the incidence of chronic kidney disease is increasing, raising serious ST:STUDY_SUMMARY concerns about its impact on public health. It also poses significant difficulty ST:STUDY_SUMMARY in finding novel early diagnostics, understanding biochemical pathways, ST:STUDY_SUMMARY monitoring patients, and prognosis. Any metabolite found in a biofluid, or ST:STUDY_SUMMARY tissue may act as a driver, signal, or both in the emergence or spread of the ST:STUDY_SUMMARY disease. As a result, metabolomics is a very useful strategy in this therapeutic ST:STUDY_SUMMARY setting. Broad metabolite coverage is essential since it strives to offer a ST:STUDY_SUMMARY representative image of a biological system. An untargeted metabolomics-based ST:STUDY_SUMMARY method was used in this cross-sectional study to identify metabolomic changes ST:STUDY_SUMMARY and their relationship to pathways in the Arabic gum patient group and control ST:STUDY_SUMMARY participants. Plasma samples were collected from 88 participants who met the ST:STUDY_SUMMARY inclusion criteria, of whom 43 control patients were treated with a placebo and ST:STUDY_SUMMARY 45 intervention patients were treated with Arabic gum. Highly sensitive ST:STUDY_SUMMARY ultra-high-performance liquid chromatography with electrospray ionization and ST:STUDY_SUMMARY quadrupole time-of-flight mass spectrometry was used to analyze the plasma ST:STUDY_SUMMARY samples (UHPLC-ESI-QTOF-MS). We investigated the effect of Arabic gum on ST:STUDY_SUMMARY individual metabolites using a two-tailed independent student t-test. The ST:STUDY_SUMMARY results showed that 31 out of 92 identified metabolites were found to be ST:STUDY_SUMMARY statistically significant (p < 0.05). L-Leucine and 5'-Methylthioadenosine were ST:STUDY_SUMMARY the significantly increased metabolites in the Arabic gum group. Conversely, ST:STUDY_SUMMARY triethylamine, D-limonene, 4-methylphenylacetic acid, and sphingosine levels ST:STUDY_SUMMARY were significantly lower in the Arabic gum group compared to the control. Arabic ST:STUDY_SUMMARY gum primarily affected multiple metabolic pathways, including glycine and ST:STUDY_SUMMARY serine, arginine and proline, valine, leucine, and isoleucine degradation, ST:STUDY_SUMMARY phenylalanine and tyrosine, urea cycle, and sphingolipid. The results from this ST:STUDY_SUMMARY study provide insights into the potential diagnostic significance of different ST:STUDY_SUMMARY metabolites in chronic kidney disease and their impact on specific metabolic ST:STUDY_SUMMARY pathways. However, further research involving larger cohorts is necessary to ST:STUDY_SUMMARY validate the observed metabolite changes following Arabic gum intake and their ST:STUDY_SUMMARY diagnostic value for chronic kidney disease. ST:INSTITUTE Sharjah Institute for Medical Research ST:DEPARTMENT Sharjah Institute for Medical Research ST:LABORATORY Biomarker Discovery Group ST:LAST_NAME Facility ST:FIRST_NAME Core ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL tims-tof@sharjah.ac.ae ST:STUDY_TYPE LC/MS/MS ST:PHONE +971 6 5057656 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - Arabic Gum-C01-01-6597 Treatment:Control RAW_FILE_NAME=Arabic Gum-C01-01-6597.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C01-02-6598 Treatment:Control RAW_FILE_NAME=Arabic Gum-C01-02-6598.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C02-01-6599 Treatment:Control RAW_FILE_NAME=Arabic Gum-C02-01-6599.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C02-02-6600 Treatment:Control RAW_FILE_NAME=Arabic Gum-C02-02-6600.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C03-01-6601 Treatment:Control RAW_FILE_NAME=Arabic Gum-C03-01-6601.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C03-02-6602 Treatment:Control RAW_FILE_NAME=Arabic Gum-C03-02-6602.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C04-01-6603 Treatment:Control RAW_FILE_NAME=Arabic Gum-C04-01-6603.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C04-02-6604 Treatment:Control RAW_FILE_NAME=Arabic Gum-C04-02-6604.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C05-01-6605 Treatment:Control RAW_FILE_NAME=Arabic Gum-C05-01-6605.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C05-02-6606 Treatment:Control RAW_FILE_NAME=Arabic Gum-C05-02-6606.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C06-01-6607 Treatment:Control RAW_FILE_NAME=Arabic Gum-C06-01-6607.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C06-02-6608 Treatment:Control RAW_FILE_NAME=Arabic Gum-C06-02-6608.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C07-01-6609 Treatment:Control RAW_FILE_NAME=Arabic Gum-C07-01-6609.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C07-02-6610 Treatment:Control RAW_FILE_NAME=Arabic Gum-C07-02-6610.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C08-01-6611 Treatment:Control RAW_FILE_NAME=Arabic Gum-C08-01-6611.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C08-02-6612 Treatment:Control RAW_FILE_NAME=Arabic Gum-C08-02-6612.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C09-01-6613 Treatment:Control RAW_FILE_NAME=Arabic Gum-C09-01-6613.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C09-02-6614 Treatment:Control RAW_FILE_NAME=Arabic Gum-C09-02-6614.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C10-01-6615 Treatment:Control RAW_FILE_NAME=Arabic Gum-C10-01-6615.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C10-02-6616 Treatment:Control RAW_FILE_NAME=Arabic Gum-C10-02-6616.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C11-01-6618 Treatment:Control RAW_FILE_NAME=Arabic Gum-C11-01-6618.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C11-02-6619 Treatment:Control RAW_FILE_NAME=Arabic Gum-C11-02-6619.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C12-01-6620 Treatment:Control RAW_FILE_NAME=Arabic Gum-C12-01-6620.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C12-02-6621 Treatment:Control RAW_FILE_NAME=Arabic Gum-C12-02-6621.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C13-01-6622 Treatment:Control RAW_FILE_NAME=Arabic Gum-C13-01-6622.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C13-02-6623 Treatment:Control RAW_FILE_NAME=Arabic Gum-C13-02-6623.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C14-01-6624 Treatment:Control RAW_FILE_NAME=Arabic Gum-C14-01-6624.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C14-02-6625 Treatment:Control RAW_FILE_NAME=Arabic Gum-C14-02-6625.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C15-01-6626 Treatment:Control RAW_FILE_NAME=Arabic Gum-C15-01-6626.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C15-02-6627 Treatment:Control RAW_FILE_NAME=Arabic Gum-C15-02-6627.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C16-01-6628 Treatment:Control RAW_FILE_NAME=Arabic Gum-C16-01-6628.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C16-02-6629 Treatment:Control RAW_FILE_NAME=Arabic Gum-C16-02-6629.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C17-01-6630 Treatment:Control RAW_FILE_NAME=Arabic Gum-C17-01-6630.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C17-02-6631 Treatment:Control RAW_FILE_NAME=Arabic Gum-C17-02-6631.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C18-01-6632 Treatment:Control RAW_FILE_NAME=Arabic Gum-C18-01-6632.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C18-02-6633 Treatment:Control RAW_FILE_NAME=Arabic Gum-C18-02-6633.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C19-01-6634 Treatment:Control RAW_FILE_NAME=Arabic Gum-C19-01-6634.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C19-02-6635 Treatment:Control RAW_FILE_NAME=Arabic Gum-C19-02-6635.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C20-01-6636 Treatment:Control RAW_FILE_NAME=Arabic Gum-C20-01-6636.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C20-02-6637 Treatment:Control RAW_FILE_NAME=Arabic Gum-C20-02-6637.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C21-01-6639 Treatment:Control RAW_FILE_NAME=Arabic Gum-C21-01-6639.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C21-02-6640 Treatment:Control RAW_FILE_NAME=Arabic Gum-C21-02-6640.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C22-01-6641 Treatment:Control RAW_FILE_NAME=Arabic Gum-C22-01-6641.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C22-02-6642 Treatment:Control RAW_FILE_NAME=Arabic Gum-C22-02-6642.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C23-01-6643 Treatment:Control RAW_FILE_NAME=Arabic Gum-C23-01-6643.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C23-02-6644 Treatment:Control RAW_FILE_NAME=Arabic Gum-C23-02-6644.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C24-01-6645 Treatment:Control RAW_FILE_NAME=Arabic Gum-C24-01-6645.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C24-02-6646 Treatment:Control RAW_FILE_NAME=Arabic Gum-C24-02-6646.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C25-01-6647 Treatment:Control RAW_FILE_NAME=Arabic Gum-C25-01-6647.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C25-02-6648 Treatment:Control RAW_FILE_NAME=Arabic Gum-C25-02-6648.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C26-01-6649 Treatment:Control RAW_FILE_NAME=Arabic Gum-C26-01-6649.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C26-02-6650 Treatment:Control RAW_FILE_NAME=Arabic Gum-C26-02-6650.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C27-01-6651 Treatment:Control RAW_FILE_NAME=Arabic Gum-C27-01-6651.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C27-02-6652 Treatment:Control RAW_FILE_NAME=Arabic Gum-C27-02-6652.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C28-01-6653 Treatment:Control RAW_FILE_NAME=Arabic Gum-C28-01-6653.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C28-02-6654 Treatment:Control RAW_FILE_NAME=Arabic Gum-C28-02-6654.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C29-01-6655 Treatment:Control RAW_FILE_NAME=Arabic Gum-C29-01-6655.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C29-02-6656 Treatment:Control RAW_FILE_NAME=Arabic Gum-C29-02-6656.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C30-01-6657 Treatment:Control RAW_FILE_NAME=Arabic Gum-C30-01-6657.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C30-02-6658 Treatment:Control RAW_FILE_NAME=Arabic Gum-C30-02-6658.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C31-01-6660 Treatment:Control RAW_FILE_NAME=Arabic Gum-C31-01-6660.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C31-02-6661 Treatment:Control RAW_FILE_NAME=Arabic Gum-C31-02-6661.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C32-01-6662 Treatment:Control RAW_FILE_NAME=Arabic Gum-C32-01-6662.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C32-02-6663 Treatment:Control RAW_FILE_NAME=Arabic Gum-C32-02-6663.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C33-01-6664 Treatment:Control RAW_FILE_NAME=Arabic Gum-C33-01-6664.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C33-02-6665 Treatment:Control RAW_FILE_NAME=Arabic Gum-C33-02-6665.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C34-01-6666 Treatment:Control RAW_FILE_NAME=Arabic Gum-C34-01-6666.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C34-02-6667 Treatment:Control RAW_FILE_NAME=Arabic Gum-C34-02-6667.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C35-01-6668 Treatment:Control RAW_FILE_NAME=Arabic Gum-C35-01-6668.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C35-02-6669 Treatment:Control RAW_FILE_NAME=Arabic Gum-C35-02-6669.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C36-01-6670 Treatment:Control RAW_FILE_NAME=Arabic Gum-C36-01-6670.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C36-02-6671 Treatment:Control RAW_FILE_NAME=Arabic Gum-C36-02-6671.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C37-01-6672 Treatment:Control RAW_FILE_NAME=Arabic Gum-C37-01-6672.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C37-02-6673 Treatment:Control RAW_FILE_NAME=Arabic Gum-C37-02-6673.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C38-01-6674 Treatment:Control RAW_FILE_NAME=Arabic Gum-C38-01-6674.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C38-02-6675 Treatment:Control RAW_FILE_NAME=Arabic Gum-C38-02-6675.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C39-01-6676 Treatment:Control RAW_FILE_NAME=Arabic Gum-C39-01-6676.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C39-02-6677 Treatment:Control RAW_FILE_NAME=Arabic Gum-C39-02-6677.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C40-01-6678 Treatment:Control RAW_FILE_NAME=Arabic Gum-C40-01-6678.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C40-02-6679 Treatment:Control RAW_FILE_NAME=Arabic Gum-C40-02-6679.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C41-01-6681 Treatment:Control RAW_FILE_NAME=Arabic Gum-C41-01-6681.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C41-02-6682 Treatment:Control RAW_FILE_NAME=Arabic Gum-C41-02-6682.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C42-01-6683 Treatment:Control RAW_FILE_NAME=Arabic Gum-C42-01-6683.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C42-02-6684 Treatment:Control RAW_FILE_NAME=Arabic Gum-C42-02-6684.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C43-01-6685 Treatment:Control RAW_FILE_NAME=Arabic Gum-C43-01-6685.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-C43-02-6686 Treatment:Control RAW_FILE_NAME=Arabic Gum-C43-02-6686.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T01-01-6687 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T01-01-6687.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T01-02-6688 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T01-02-6688.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T02-01-6689 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T02-01-6689.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T02-02-6690 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T02-02-6690.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T03-01-6691 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T03-01-6691.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T03-02-6692 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T03-02-6692.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T04-01-6693 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T04-01-6693.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T04-02-6694 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T04-02-6694.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T05-01-6695 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T05-01-6695.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T05-02-6696 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T05-02-6696.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T06-01-6697 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T06-01-6697.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T06-02-6698 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T06-02-6698.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T07-01-6699 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T07-01-6699.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T07-02-6700 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T07-02-6700.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T08-01-6702 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T08-01-6702.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T08-02-6703 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T08-02-6703.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T09-01-6704 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T09-01-6704.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T09-02-6705 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T09-02-6705.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T10-01-6706 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T10-01-6706.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T10-02-6707 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T10-02-6707.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T11-01-6708 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T11-01-6708.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T11-02-6709 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T11-02-6709.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T12-01-6710 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T12-01-6710.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T12-02-6711 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T12-02-6711.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T13-01-6712 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T13-01-6712.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T13-02-6713 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T13-02-6713.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T14-01-6714 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T14-01-6714.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T14-02-6715 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T14-02-6715.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T15-01-6716 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T15-01-6716.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T15-02-6717 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T15-02-6717.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T16-01-6718 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T16-01-6718.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T16-02-6719 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T16-02-6719.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T17-01-6720 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T17-01-6720.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T17-02-6721 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T17-02-6721.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T18-01-6723 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T18-01-6723.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T18-02-6724 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T18-02-6724.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T19-01-6725 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T19-01-6725.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T19-02-6726 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T19-02-6726.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T20-01-6727 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T20-01-6727.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T20-02-6728 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T20-02-6728.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T21-01-6729 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T21-01-6729.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T21-02-6730 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T21-02-6730.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T22-01-6731 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T22-01-6731.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T22-02-6732 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T22-02-6732.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T23-01-6733 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T23-01-6733.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T23-02-6734 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T23-02-6734.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T24-01-6735 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T24-01-6735.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T24-02-6736 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T24-02-6736.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T25-01-6737 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T25-01-6737.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T25-02-6738 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T25-02-6738.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T26-01-6739 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T26-01-6739.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T26-02-6740 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T26-02-6740.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T27-01-6741 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T27-01-6741.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T27-02-6742 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T27-02-6742.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T28-01-6744 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T28-01-6744.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T28-02-6745 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T28-02-6745.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T29-01-6749 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T29-01-6749.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T29-02-6750 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T29-02-6750.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T30-01-6751 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T30-01-6751.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T30-02-6752 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T30-02-6752.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T31-01-6753 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T31-01-6753.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T31-02-6754 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T31-02-6754.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T32-01-6755 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T32-01-6755.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T32-02-6756 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T32-02-6756.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T33-01-6757 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T33-01-6757.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T33-02-6758 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T33-02-6758.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T34-01-6759 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T34-01-6759.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T34-02-6760 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T34-02-6760.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T35-01-6761 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T35-01-6761.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T35-02-6762 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T35-02-6762.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T36-01-6763 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T36-01-6763.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T36-02-6764 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T36-02-6764.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T37-01-6765 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T37-01-6765.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T37-02-6766 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T37-02-6766.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T38-01-6768 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T38-01-6768.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T38-02-6769 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T38-02-6769.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T39-01-6770 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T39-01-6770.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T39-02-6771 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T39-02-6771.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T40-01-6772 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T40-01-6772.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T40-02-6773 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T40-02-6773.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T41-01-6774 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T41-01-6774.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T41-02-6775 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T41-02-6775.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T42-01-6776 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T42-01-6776.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T42-02-6777 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T42-02-6777.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T43-01-6778 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T43-01-6778.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T43-02-6779 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T43-02-6779.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T44-01-6780 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T44-01-6780.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T44-02-6781 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T44-02-6781.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T45-01-6782 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T45-01-6782.d SUBJECT_SAMPLE_FACTORS - Arabic Gum-T45-02-6783 Treatment:Arabic gum RAW_FILE_NAME=Arabic Gum-T45-02-6783.d #COLLECTION CO:COLLECTION_SUMMARY The patients’ samples were collected from Jordan University Hospital, and the CO:COLLECTION_SUMMARY metabolomics study was conducted at the Research Institute of Medical & Health CO:COLLECTION_SUMMARY Sciences (RIMHS?) of the University of Sharjah. The study included two groups: a CO:COLLECTION_SUMMARY control group of 43 patients and an intervention group of 45 patients with CO:COLLECTION_SUMMARY stable CKD stages III-V not on dialysis and aged between 18 and 90 years. CO:COLLECTION_SUMMARY Exclusion criteria included pregnancy and treatment with complementary and CO:COLLECTION_SUMMARY alternative medicine (CAM) other than Arabic gum. Informed consent was obtained CO:COLLECTION_SUMMARY prior to the study, and approval was obtained from Jordan University Hospital's CO:COLLECTION_SUMMARY Research Ethics Committee. The study was conducted in accordance with the CO:COLLECTION_SUMMARY Helsinki Declaration principles, and participants were fully informed about the CO:COLLECTION_SUMMARY study prior to signing the consent forms. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY For intervention group, Arabic gum in the form of powder twice daily was given, TR:TREATMENT_SUMMARY at the dose patients are taking usually over the counter (40 grams of GA in the TR:TREATMENT_SUMMARY form of instantly soluble granules to be dissolved in a glass of water or juice TR:TREATMENT_SUMMARY and drink it daily for the assigned study period. While for the control group, a TR:TREATMENT_SUMMARY placebo was given in the same shape and taste and same frequency. Participants TR:TREATMENT_SUMMARY in both groups underwent a 24-hour urine collection for creatinine, protein, and TR:TREATMENT_SUMMARY volume at baseline and every three months. eGFR was calculated using the CKD-epi TR:TREATMENT_SUMMARY equation [add ref], and lab tests, including serum creatinine, electrolytes, TR:TREATMENT_SUMMARY uric acid, serum albumin, phosphate, calcium, PTH, Complete Blood Count (CBC), TR:TREATMENT_SUMMARY fasting lipid profile, and urinalysis, were performed at baseline and at 3-month TR:TREATMENT_SUMMARY intervals for a year. The objectives of the study were to assess the impact of TR:TREATMENT_SUMMARY the intervention on various parameters, including a reduction in the eGFR and TR:TREATMENT_SUMMARY the rate of the decline, a decrease in proteinuria, changes in uric acid, TR:TREATMENT_SUMMARY electrolytes, calcium, phosphate, vitamin D, and PTH levels, effects on edema, TR:TREATMENT_SUMMARY body weight, blood pressure, and anemia parameters. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 300 µL of methanol (Wunstorfer Strasse, Seelze, Germany) was added after the SP:SAMPLEPREP_SUMMARY samples were divided into 100 µL Eppendorf tubes, which were then vortexed and SP:SAMPLEPREP_SUMMARY incubated at –20 °C for 2 hours. The samples were then vortexed and SP:SAMPLEPREP_SUMMARY centrifuged for 15 minutes at 14,000 rpm. The supernatant was then evaporated at SP:SAMPLEPREP_SUMMARY 35–40 °C using a speed vacuum evaporator. To assess the analysis's SP:SAMPLEPREP_SUMMARY reproducibility, a quality control (QC) sample was created by combining the same SP:SAMPLEPREP_SUMMARY volume of each sample. The extract samples were then resuspended in 250 L of SP:SAMPLEPREP_SUMMARY Honeywell's LC-MS CHROMASOLV's 0.1% formic acid in Deionized Water (Wunstorfer SP:SAMPLEPREP_SUMMARY Strasse, Seelze, Germany). After that, the supernatant was filtered for LC-MS/MS SP:SAMPLEPREP_SUMMARY analysis through a hydrophilic nylon syringe filter with a 0.45 m pore size. 100 SP:SAMPLEPREP_SUMMARY L of the prepared sample was then gathered in an insert inside LC glass vials. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker timsTOF CH:COLUMN_NAME Bruker Intensity Solo 2 C18 (100 mm × 2.1 mm , 1.8 μm) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT The gradient program was: 0–2 min, 99% A: 1% B; 2–17 min, 99–1% A: 1–99% CH:FLOW_GRADIENT B; 17–20 min, 99% B: 1% A. The flow rate was fixed at 0.25 mL/min. CH:FLOW_GRADIENT Subsequently, 20–20.1 min 99% B to 99% A; 20.1–28.5 min, 99% A: 1% B at 0.35 CH:FLOW_GRADIENT mL/min flow rate; 28.5–30 min; 99% A: 1% B at 0.25 mL/min. CH:FLOW_RATE 250 uL/min CH:COLUMN_TEMPERATURE 35 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The LC-MS/MS analysis was performed using an ultra-high-performance liquid MS:MS_COMMENTS chromatography system (UHPLC) (Bruker Daltonik GmbH, Bremen, Germany) connected MS:MS_COMMENTS to a quadrupole time-of-flight mass spectrometer (QTOF). An electrospray MS:MS_COMMENTS ionization (ESI) source, a solvent delivery systems pump (HPG 1300), an MS:MS_COMMENTS autosampler, and a thermostat column compartment were all included in the MS:MS_COMMENTS system. The computer operating system was Windows 10 Enterprise 2016 LTSB. MS:MS_COMMENTS Bruker Compass HyStar 5.0 SR1 Patch1 (5.0.37.1), Compass 4.1 for otofSeries, and MS:MS_COMMENTS otof Control Version 6.2 software were used for data management. Mobile phases A MS:MS_COMMENTS (water with 0.1% formic acid) and B (acetonitrile with 0.1% formic acid) were MS:MS_COMMENTS employed. The gradient program was: 0–2 min, 99% A: 1% B; 2–17 min, 99–1% MS:MS_COMMENTS A: 1–99% B; 17–20 min, 99% B: 1% A. The flow rate. Subsequently, 20–20.1 MS:MS_COMMENTS min 99% B to 99% A; 20.1–28.5 min, 99% A: 1% B at 0.35 mL/min flow rate; MS:MS_COMMENTS 28.5–30 min; 99% A: 1% B at 0.25 mL/min. A 10 μL aliquot of the sample was MS:MS_COMMENTS injected, and the separation was performed on a Hamilton® Intensity Solo 2 C18 MS:MS_COMMENTS column (100 mm × 2.1 mm × 1.8 μm) at a column oven temperature set at 35 °C. MS:MS_COMMENTS For each injection, the ESI source circumstances were as follows: The capillary MS:MS_COMMENTS voltage was adjusted to 4500 V; the drying gas flow rate was 10.0 L/min at a MS:MS_COMMENTS temperature of 220 °C; and the nebulizer pressure was 2.2 bar. The collision MS:MS_COMMENTS energy stepping for the MS2 acquisition varied between 100 and 250% fixed at 20 MS:MS_COMMENTS eV and an end plate offset of 500 V. [35]. For the external calibration step, MS:MS_COMMENTS sodium formate was utilized as a calibrant. For the calibrant sodium formate, MS:MS_COMMENTS the auto MS scan segment of the acquisition lasted from 0 to 0.3 minutes, and MS:MS_COMMENTS the auto MS/MS segment, which included fragmentation, lasted from 0.3 to 30 MS:MS_COMMENTS minutes. The acquisition in both segments was performed using the positive mode MS:MS_COMMENTS at 12 Hz. The automatic in-run mass scan range was from 20 to 1300 m/z, the MS:MS_COMMENTS width of the precursor ion was ±0.5, the number of precursors was 3, the cycle MS:MS_COMMENTS time was 0.5 s, and the threshold was 400 cts. Active exclusion was excluded MS:MS_COMMENTS after 3 spectra and released after 0.2 min. The data was processed using MS:MS_COMMENTS MetaboScape® 4.0 software (Bruker Daltonics, Billerica, MA, USA) (37). The MS:MS_COMMENTS following were the T-ReX 2D/3D workflow bucketing parameters for the processed MS:MS_COMMENTS data: intensity threshold of 1000; peak length of 7 spectra; and using peak area MS:MS_COMMENTS for quantifying the feature. Mass spectra were calibrated in 0-0.3 minutes using MS:MS_COMMENTS features from at least 48 to 187 samples. However, the auto MS/MS scan was MS:MS_COMMENTS carried out using the average method. The retention time and mass ranges for the MS:MS_COMMENTS scan were 0.3 to 25 minutes and 50 to 1000 m/z, respectively. By using LC-QTOF MS:MS_COMMENTS to analyze every sample in duplicate, 88 samples from both groups undergoing MS:MS_COMMENTS examination were combined to create a data set with 3487 characteristics. Based MS:MS_COMMENTS on the mapping of the MS/MS spectra and retention time in the HMBD 4.0, an MS:MS_COMMENTS annotated database created to meet the demands of the metabolomics community, MS:MS_COMMENTS metabolites were identified. A total of 102 distinct metabolites were selected MS:MS_COMMENTS after MetaboScape® filtration (Supplementary Table S1). The peak intensities of MS:MS_COMMENTS each metabolite were used to quantify the data matrix. Only significant MS:MS_COMMENTS compounds recorded in the HMDB 4.0 with p < 0.05 were included in the metabolite MS:MS_COMMENTS datasets. The online website HMDB (https://hmdb.ca/metabolites/HMDB0059911) was MS:MS_COMMENTS used to filter the human metabolites or Arabic gum metabolites. Following HMDB MS:MS_COMMENTS filtration, 92 unique metabolites remained (Supplementary Table S2). The MS:MS_COMMENTS software MetaboAnalyst 5.0 (Mcgill University, Montreal, QC, Canada), a MS:MS_COMMENTS comprehensive platform for metabolomics data analysis, was used to import the MS:MS_COMMENTS metabolite datasets after exporting them as a CSV file [36]. To help classify MS:MS_COMMENTS the samples, the most discriminating features in the studied group were chosen MS:MS_COMMENTS using the sPLS-DA method in MetaboAnalyst. The rate of false positives was MS:MS_COMMENTS reduced, and multiple hypothesis testing was corrected using the false discovery MS:MS_COMMENTS rate (FDR) approach. The Arabic gum group's significantly altered metabolites MS:MS_COMMENTS were found using a two-tailed independent students t-test in comparison to the MS:MS_COMMENTS control group. As a result, a volcano plot was created to display the MS:MS_COMMENTS statistical significance and fold change for cellular metabolite dysregulation. MS:MS_COMMENTS The threshold for significance was p<0.05. Functional Enrichments were MS:MS_COMMENTS constructed using metaboanalyst (https://www.metaboanalyst.ca). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Arabic Gum-C01-01-6597 Arabic Gum-C01-02-6598 Arabic Gum-C02-01-6599 Arabic Gum-C02-02-6600 Arabic Gum-C03-01-6601 Arabic Gum-C03-02-6602 Arabic Gum-C04-01-6603 Arabic Gum-C04-02-6604 Arabic Gum-C05-01-6605 Arabic Gum-C05-02-6606 Arabic Gum-C06-01-6607 Arabic Gum-C06-02-6608 Arabic Gum-C07-01-6609 Arabic Gum-C07-02-6610 Arabic Gum-C08-01-6611 Arabic Gum-C08-02-6612 Arabic Gum-C09-01-6613 Arabic Gum-C09-02-6614 Arabic Gum-C10-01-6615 Arabic Gum-C10-02-6616 Arabic Gum-C11-01-6618 Arabic Gum-C11-02-6619 Arabic Gum-C12-01-6620 Arabic Gum-C12-02-6621 Arabic Gum-C13-01-6622 Arabic Gum-C13-02-6623 Arabic Gum-C14-01-6624 Arabic Gum-C14-02-6625 Arabic Gum-C15-01-6626 Arabic Gum-C15-02-6627 Arabic Gum-C16-01-6628 Arabic Gum-C16-02-6629 Arabic Gum-C17-01-6630 Arabic Gum-C17-02-6631 Arabic Gum-C18-01-6632 Arabic Gum-C18-02-6633 Arabic Gum-C19-01-6634 Arabic Gum-C19-02-6635 Arabic Gum-C20-01-6636 Arabic Gum-C20-02-6637 Arabic Gum-C21-01-6639 Arabic Gum-C21-02-6640 Arabic Gum-C22-01-6641 Arabic Gum-C22-02-6642 Arabic Gum-C23-01-6643 Arabic Gum-C23-02-6644 Arabic Gum-C24-01-6645 Arabic Gum-C24-02-6646 Arabic Gum-C25-01-6647 Arabic Gum-C25-02-6648 Arabic Gum-C26-01-6649 Arabic Gum-C26-02-6650 Arabic Gum-C27-01-6651 Arabic Gum-C27-02-6652 Arabic Gum-C28-01-6653 Arabic Gum-C28-02-6654 Arabic Gum-C29-01-6655 Arabic Gum-C29-02-6656 Arabic Gum-C30-01-6657 Arabic Gum-C30-02-6658 Arabic Gum-C31-01-6660 Arabic Gum-C31-02-6661 Arabic Gum-C32-01-6662 Arabic Gum-C32-02-6663 Arabic Gum-C33-01-6664 Arabic Gum-C33-02-6665 Arabic Gum-C34-01-6666 Arabic Gum-C34-02-6667 Arabic Gum-C35-01-6668 Arabic Gum-C35-02-6669 Arabic Gum-C36-01-6670 Arabic Gum-C36-02-6671 Arabic Gum-C37-01-6672 Arabic Gum-C37-02-6673 Arabic Gum-C38-01-6674 Arabic Gum-C38-02-6675 Arabic Gum-C39-01-6676 Arabic Gum-C39-02-6677 Arabic Gum-C40-01-6678 Arabic Gum-C40-02-6679 Arabic Gum-C41-01-6681 Arabic Gum-C41-02-6682 Arabic Gum-C42-01-6683 Arabic Gum-C42-02-6684 Arabic Gum-C43-01-6685 Arabic Gum-C43-02-6686 Arabic Gum-T01-01-6687 Arabic Gum-T01-02-6688 Arabic Gum-T02-01-6689 Arabic Gum-T02-02-6690 Arabic Gum-T03-01-6691 Arabic Gum-T03-02-6692 Arabic Gum-T04-01-6693 Arabic Gum-T04-02-6694 Arabic Gum-T05-01-6695 Arabic Gum-T05-02-6696 Arabic Gum-T06-01-6697 Arabic Gum-T06-02-6698 Arabic Gum-T07-01-6699 Arabic Gum-T07-02-6700 Arabic Gum-T08-01-6702 Arabic Gum-T08-02-6703 Arabic Gum-T09-01-6704 Arabic Gum-T09-02-6705 Arabic Gum-T10-01-6706 Arabic Gum-T10-02-6707 Arabic Gum-T11-01-6708 Arabic Gum-T11-02-6709 Arabic Gum-T12-01-6710 Arabic Gum-T12-02-6711 Arabic Gum-T13-01-6712 Arabic Gum-T13-02-6713 Arabic Gum-T14-01-6714 Arabic Gum-T14-02-6715 Arabic Gum-T15-01-6716 Arabic Gum-T15-02-6717 Arabic Gum-T16-01-6718 Arabic Gum-T16-02-6719 Arabic Gum-T17-01-6720 Arabic Gum-T17-02-6721 Arabic Gum-T18-01-6723 Arabic Gum-T18-02-6724 Arabic Gum-T19-01-6725 Arabic Gum-T19-02-6726 Arabic Gum-T20-01-6727 Arabic Gum-T20-02-6728 Arabic Gum-T21-01-6729 Arabic Gum-T21-02-6730 Arabic Gum-T22-01-6731 Arabic Gum-T22-02-6732 Arabic Gum-T23-01-6733 Arabic Gum-T23-02-6734 Arabic Gum-T24-01-6735 Arabic Gum-T24-02-6736 Arabic Gum-T25-01-6737 Arabic Gum-T25-02-6738 Arabic Gum-T26-01-6739 Arabic Gum-T26-02-6740 Arabic Gum-T27-01-6741 Arabic Gum-T27-02-6742 Arabic Gum-T28-01-6744 Arabic Gum-T28-02-6745 Arabic Gum-T29-01-6749 Arabic Gum-T29-02-6750 Arabic Gum-T30-01-6751 Arabic Gum-T30-02-6752 Arabic Gum-T31-01-6753 Arabic Gum-T31-02-6754 Arabic Gum-T32-01-6755 Arabic Gum-T32-02-6756 Arabic Gum-T33-01-6757 Arabic Gum-T33-02-6758 Arabic Gum-T34-01-6759 Arabic Gum-T34-02-6760 Arabic Gum-T35-01-6761 Arabic Gum-T35-02-6762 Arabic Gum-T36-01-6763 Arabic Gum-T36-02-6764 Arabic Gum-T37-01-6765 Arabic Gum-T37-02-6766 Arabic Gum-T38-01-6768 Arabic Gum-T38-02-6769 Arabic Gum-T39-01-6770 Arabic Gum-T39-02-6771 Arabic Gum-T40-01-6772 Arabic Gum-T40-02-6773 Arabic Gum-T41-01-6774 Arabic Gum-T41-02-6775 Arabic Gum-T42-01-6776 Arabic Gum-T42-02-6777 Arabic Gum-T43-01-6778 Arabic Gum-T43-02-6779 Arabic Gum-T44-01-6780 Arabic Gum-T44-02-6781 Arabic Gum-T45-01-6782 Arabic Gum-T45-02-6783 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum Treatment:Arabic gum 1,3-Dimethyluric acid 0 0 0 0 1016 870 2332 2156 3686 3164 1226 2024 3330 3636 4172 3156 4912 5508 688 852 5236 6846 2446 2484 980 804 816 688 1034 976 0 0 1868 1934 1062 692 0 0 0 622 500 834 1914 1888 4422 4060 1518 1660 698 0 0 0 0 756 0 0 4912 5760 2764 3116 1722 1220 1610 1586 0 0 1296 1050 3916 3714 2966 2512 3052 2618 0 478 1412 1294 1160 910 7388 6486 0 0 580 0 0 0 0 0 700 0 0 0 6858 5034 4558 3990 1162 1298 1686 1228 2848 2436 0 598 2938 2520 6926 6296 0 0 4538 4602 1912 2850 1466 1240 0 0 1898 1648 760 488 894 494 796 672 1538 1614 14912 18602 1986 1552 956 1102 720 844 680 704 0 0 1944 1442 1676 772 1294 958 0 760 1952 1264 1326 1998 1662 1500 602 682 0 504 994 1088 1078 1224 0 274 1148 1162 4142 3698 1508 1874 606 770 1264 1218 1-Methyladenosine 1000 1144 1668 0 748 1160 1974 1524 1404 2838 1686 2568 1260 1606 1470 1888 1050 1700 3676 3544 2872 1728 1154 1210 1262 684 1694 1220 188 1412 2070 960 2328 1920 1598 1418 1344 1314 1864 2362 1468 1054 1988 1362 1016 1296 2578 2548 1154 1200 806 978 2552 1588 1998 1296 2410 2728 2352 2118 2040 2618 1592 2126 1342 2598 1588 1768 1928 2312 2542 2572 2268 1934 0 2078 1604 1956 2546 2222 2482 4012 3200 2896 2868 2458 2630 2266 2328 0 1616 1852 2214 1738 3196 3428 3742 3252 2784 2622 2706 0 3170 3592 3206 2882 3264 3416 3234 3096 1772 1574 3622 5062 2926 1934 1774 2616 2170 1470 1654 1326 2008 3446 1764 1550 1928 1740 2374 0 5158 5828 2756 2918 2772 2164 2234 2046 1330 2972 1166 1692 702 662 0 1100 1818 2238 0 1638 1402 1902 1084 1444 1054 1080 1998 1790 0 1366 1256 1380 604 502 0 666 1512 1990 2114 4006 1918 2608 1568 1524 2640 2390 2-Pyrrolidinone 464 2464 804 1342 672 864 6830 11202 5018 1120 2186 732 3100 1312 5606 900 1320 1680 2080 1962 732 1116 872 824 362 0 1190 1350 3280 1808 660 1176 2948 5642 1364 2690 1444 6826 820 1098 1224 2834 2636 3190 1598 724 3930 678 1110 1194 0 0 1240 1348 1006 1440 2182 1424 1826 1806 956 0 732 0 400 160 1378 620 1774 1130 1656 964 1462 1396 0 0 736 354 964 1476 0 3326 0 3218 816 948 1154 1750 786 504 1020 850 1030 400 3426 3136 2530 3076 584 1288 1652 2340 1232 1850 974 1680 1978 3582 2898 3360 494 1186 2182 1102 1976 3020 1892 2006 1548 1676 1208 1662 2050 1244 0 422 644 1184 680 1034 3724 2592 2520 1390 1120 936 1360 1394 4314 154 2918 2006 1220 1864 2892 1908 710 1142 1146 684 1768 894 1000 1842 348 0 2208 0 1976 0 766 656 1004 466 914 0 1294 654 2774 1330 1278 1218 684 626 1604 1596 3,4,5-Trimethoxycinnamic acid 1694 1900 1214 1188 1104 1182 1366 1170 964 1314 604 828 1636 1900 1656 1908 1014 1192 1050 1524 1578 1572 1732 1782 1324 1112 3948 3756 1200 1522 2204 1504 1248 1358 2450 2154 0 1522 1532 1598 2518 2608 1118 1202 934 1158 1360 1434 2022 2114 1680 1472 1292 1968 1436 1788 2774 2836 1768 1726 1018 1078 1234 1568 2522 2774 1870 1580 2896 2714 1962 2364 1262 1396 1014 1064 842 356 666 1194 3240 3730 3620 4274 2586 2540 3244 3440 1332 1448 3008 3086 2190 3284 1186 1036 1186 1596 998 670 876 1120 486 1116 686 1082 652 408 1158 0 518 472 3540 3008 4154 4730 1648 1392 1536 2618 612 622 1164 698 876 0 1006 854 408 520 476 710 732 968 1492 1548 1370 1630 2178 1828 350 408 0 0 0 0 1104 1244 0 632 1210 0 628 274 0 310 1560 1438 0 322 916 838 0 0 0 0 324 212 1292 1568 496 506 0 0 0 0 3,4-Dihydroxybenzaldehyde 0 410 348 310 402 0 3400 3826 164 250 0 0 3306 3424 3240 2774 0 790 2036 1934 0 292 1436 1854 12708 12440 0 140 434 0 5736 4896 1270 1478 680 566 16106 17442 390 554 5018 5536 6478 9516 1468 868 0 510 756 454 0 0 8944 9314 10544 0 620 652 1982 2322 0 0 122 0 554 394 0 412 3028 3650 1954 2046 8692 9020 0 0 0 0 0 0 12548 11834 524 318 478 530 4500 2826 578 628 4460 5382 290 262 1808 2032 16242 19894 0 0 0 0 234 296 0 318 184 208 0 0 0 0 0 528 3300 4160 12354 11946 410 310 8232 6808 11776 12696 258 0 366 340 614 374 0 316 200 0 0 312 15524 15468 178 408 526 344 376 340 0 0 320 714 0 570 0 5282 0 330 826 1350 1032 798 0 270 246 316 0 0 0 0 0 218 0 0 226 0 320 278 346 0 3-Hydroxy-4-methoxycinnamic aicd 1532 1282 1448 1106 1082 1358 1818 0 0 3982 2876 3400 2286 2476 0 2500 3658 4986 4052 4722 1934 2464 6554 6498 1178 1396 2276 2302 0 2584 2618 2898 2430 2922 2480 2244 1900 1510 1862 1478 1386 1448 1900 0 0 1782 1562 1150 1380 1614 702 0 1996 1904 2450 2010 2150 0 1958 1954 1502 1486 1042 878 1344 1662 1520 1432 1646 808 2078 1656 1478 1350 1208 1532 1038 1390 2156 1718 0 2776 2024 2098 2528 1844 2124 1508 1414 1698 0 0 0 0 1700 1708 3306 4096 2326 3202 1794 2050 1796 2006 3148 2114 3406 3232 4154 3582 0 1052 3378 3048 2718 2444 0 1698 0 0 1882 1282 2362 2790 1768 1178 5170 5190 2180 2678 5122 4198 2578 2464 1660 2422 2186 2828 1904 1980 1216 962 1050 942 1284 1808 1794 1498 2584 2078 1266 2118 3142 2876 1134 1360 3398 3710 956 1138 2532 1936 1042 1162 624 534 1286 1342 0 1404 2226 2110 1234 982 2642 2082 3-Hydroxyphenylacetic acid 5744 5224 6290 4860 4870 6680 4304 4600 4100 3996 4262 3222 4404 4234 5696 4442 3380 4814 5846 3926 5392 5266 4918 6184 6210 7356 4384 3732 7784 6844 5050 6710 6044 5588 5306 5682 4770 5158 3926 4874 6588 5586 1150 1336 3510 2654 4648 5140 7020 9728 5604 5336 7932 6242 6776 9838 11064 10450 4054 5024 5660 5530 4614 4914 13364 10196 7672 6746 18938 13858 7548 6382 4518 5562 4486 3032 4946 4546 2288 3514 7104 7404 20394 22280 16704 15612 10206 10614 6884 5794 3452 3880 2568 2780 5358 5976 5022 5724 3822 3654 3928 4854 4570 3776 3684 3872 4050 3944 3352 3894 3914 3002 3708 4110 3446 3156 4920 4422 4038 4092 3870 2540 3870 3416 3540 3548 4234 4212 3922 4408 3490 3588 4268 4010 4404 4564 3718 3076 2480 2860 2238 3282 3444 3828 3730 4130 3272 3422 3572 2576 6108 5900 4748 5102 3134 3014 3288 0 4834 4676 3298 3976 4788 4176 4830 5350 4568 3028 0 4522 6202 0 0 0 5174 4934 3-Indolepropionic acid 2046 1746 8430 6704 1456 1426 1006 684 8770 7632 7594 8240 1778 2734 2116 1754 1880 2584 8660 7030 2548 3338 6126 5734 2474 2616 5336 4572 1640 1372 3028 2634 11308 8736 3780 3194 1394 1268 902 710 5620 6122 6938 4642 3784 4240 240 0 1728 1620 842 982 1700 1962 1842 870 2878 3312 8162 6538 6608 6662 5574 5744 278 288 2780 2194 684 348 1464 1692 1214 894 8714 7908 2112 1774 7690 7328 6872 5946 1414 818 2394 1342 6358 6728 4000 5430 9630 14066 3196 3060 834 1034 6054 5804 1770 1354 2728 2806 1978 1356 6086 6564 8266 7000 23176 21804 386 436 5902 7050 2714 2752 2770 2184 2808 3958 2116 0 5132 6532 7052 6910 3324 3362 3992 3444 2796 2854 7942 10422 3588 3798 3244 2020 1674 1582 6630 5188 520 388 6880 7140 1506 1074 6326 6422 5384 5178 0 7416 5326 5570 29628 17348 2724 0 1796 1102 1044 1272 1826 1896 1322 822 2294 3092 1398 1184 2216 2458 3312 4088 3-Methylindole 9860 10108 13046 14364 9858 10686 13680 15692 19130 19356 16662 16824 11480 11094 10664 11002 14812 13660 21384 21368 10004 12282 15342 18036 8752 12028 12372 11208 9332 9248 12608 11308 13834 14674 17606 16872 12922 14016 16236 16270 14830 14368 12106 12962 13360 10628 6326 6888 7906 8914 7642 7372 11718 12204 11570 12098 10660 9072 12322 13368 12772 11874 11322 11726 9044 8824 12146 12894 3562 4424 5546 5686 5128 4516 10322 10188 8634 6816 9710 10302 5820 4720 8008 9420 7496 6858 9794 9336 9698 9864 11684 12880 7638 7000 7108 6828 5072 5526 6356 7992 11670 13288 10922 10662 13838 13148 7248 8290 10458 8630 5094 5196 12146 13732 12568 13948 9902 10140 13406 13184 4798 4292 12174 10492 7730 8724 9202 8944 16618 16034 13228 12936 8142 10566 12218 11328 14372 14982 9204 9500 9384 10776 5596 6162 5790 5286 14424 13746 15660 14510 12978 10882 13146 13106 9026 8852 20092 19952 4684 4770 8946 8886 7156 7208 5228 5692 6172 6770 10270 10022 4866 6406 9438 10304 7836 7236 3-Methylxanthine 0 0 4138 0 0 1756 36292 28130 0 0 30352 32848 36304 35574 35132 33686 17620 17872 1310 1144 45464 44040 6218 5720 6202 6470 8246 0 5718 0 0 0 5818 0 0 8500 1520 1222 1704 1334 4168 2896 0 17352 6758 7138 0 5216 6026 5472 768 650 5736 7346 24136 20854 0 0 0 0 2742 2300 3268 2884 1452 1480 4078 4388 9704 5952 5268 6246 4034 4030 10294 9366 4914 5486 6276 4300 23338 29452 898 1026 1592 1492 4122 4200 0 0 1112 1278 964 3598 17752 18482 29352 28318 0 0 5738 5096 6908 6062 12850 0 0 8304 33642 36132 1876 1788 8872 6248 19130 22068 0 4672 1726 910 11920 13628 4802 0 3688 3750 0 4288 7338 0 17868 17706 12550 14834 8874 8812 2184 2430 4496 4258 0 4150 18366 15290 7112 0 4082 3954 0 0 8468 6818 0 6814 0 0 1790 2442 1892 2578 1944 2414 2300 2256 2110 1652 4452 5074 8812 10704 2336 2702 3322 3924 14198 14934 4-Aminophenol 0 0 0 0 2688 2490 0 0 0 0 0 0 0 114 0 0 0 122 14548 13228 19092 18874 0 116 0 0 1962 2338 220 0 0 0 0 0 11700 12162 0 0 0 0 0 0 9992 10490 158 0 10800 10622 0 0 0 0 0 124 0 0 13476 12836 0 0 0 0 0 0 0 0 0 0 14244 14490 158 0 854 742 0 0 15124 15952 11336 12338 0 0 230 0 228 0 0 258 830 1100 9396 586 0 0 4644 3900 0 0 10206 9774 0 0 2648 2114 0 0 196 0 0 0 926 880 4738 3986 146 250 0 0 0 218 0 0 0 0 0 0 0 0 0 0 190 0 0 0 6818 6436 18290 19646 356 0 0 0 19410 18464 108 0 9898 9998 0 0 0 0 0 112 0 0 0 0 0 300 7948 8044 180 272 0 0 172 0 0 0 588 734 0 188 186 258 4-Methoxyphenylacetic acid 986 720 1274 934 808 854 2080 2238 2122 2138 1744 1686 1118 964 1248 1264 1890 1858 1966 1994 1334 894 1248 1780 0 502 0 806 670 858 1290 730 1558 1362 2270 2222 1018 1116 1138 1096 1226 1574 1324 1188 1732 1840 1046 998 470 500 952 518 1268 1338 878 862 1326 1302 1202 1186 302 0 142 186 442 0 0 190 0 0 0 0 0 0 0 0 0 142 198 0 306 0 0 0 0 0 0 0 222 0 338 408 0 0 0 182 0 0 0 0 0 230 376 0 0 0 0 0 208 0 0 0 0 268 0 0 0 300 0 248 0 0 216 0 0 0 0 0 442 530 324 466 216 0 0 278 2134 2118 1638 1160 830 590 712 620 0 522 1610 1420 1552 1406 840 910 1172 888 834 924 2152 1766 710 386 870 1058 538 482 0 376 204 0 182 0 0 0 0 0 184 0 4-Pyridoxic acid 980 842 8820 7838 1502 2110 6506 0 0 3276 858 916 1738 1708 0 1982 1334 1258 2736 2772 1312 1414 984 1072 442 424 1158 1248 0 658 1122 1062 1446 916 1510 1142 10984 8882 1144 1246 1110 1148 2206 0 0 1036 1614 1536 530 650 420 644 908 694 3044 1968 1730 1600 1828 2338 1724 1204 632 954 378 498 882 952 1604 1312 1940 1518 1712 1578 2804 2884 1316 0 1026 878 0 2646 0 534 2452 1316 1312 864 640 566 792 822 0 534 936 796 2758 2382 646 844 800 1292 1244 1452 4238 0 3496 3566 3436 3888 542 0 2342 2700 2320 1288 0 1040 512 0 644 756 1170 1364 254 416 1150 718 1194 1258 2438 3018 1200 1334 2784 2832 564 770 2024 2842 2242 2032 30616 25856 894 864 2108 2778 978 1004 1104 846 1056 1036 0 0 12700 9042 656 614 1010 1364 0 0 0 0 730 582 892 1664 2562 3028 1030 738 1590 2242 5'-Methylthioadenosine 0 0 0 0 0 0 598 448 0 686 522 0 476 0 564 0 738 1100 0 0 0 0 0 0 0 0 384 500 0 0 0 0 0 0 0 0 0 0 0 0 0 192 0 0 0 0 518 0 0 0 0 0 0 332 0 424 674 480 370 0 1432 1192 1272 1348 1484 1096 1168 1652 1456 1888 2434 0 1844 2090 1232 1206 0 844 2106 1792 1238 2014 1300 1116 1624 1634 1684 1292 1032 1670 774 1172 1316 1410 3960 3994 3626 3016 2866 2470 3062 3164 2426 2856 3342 3400 2626 3450 3546 3748 1342 1928 3246 3814 2982 2348 2412 2790 1798 1956 1184 1586 3134 2594 0 694 0 1636 2122 3320 4470 4336 3018 2532 1828 1676 0 0 356 344 548 0 0 0 288 228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220 0 0 0 0 810 738 2052 2122 2874 3272 964 806 2054 2386 5-Methoxytryptophol 562 1006 904 848 358 880 862 832 0 602 0 714 680 1296 1080 982 572 846 1296 1276 844 784 616 442 450 750 392 546 1152 750 1412 1722 730 1144 1220 984 638 750 550 822 758 664 236 0 592 410 770 698 1712 1520 1342 836 946 1226 940 950 2340 2042 870 948 794 956 608 456 1596 1542 1484 1450 2504 2586 1398 1312 1050 1160 716 578 822 782 816 666 1656 1860 2628 2284 2078 2222 2184 2460 884 724 1330 1494 496 606 1554 1522 694 380 1584 1572 808 820 762 760 1724 2484 818 1010 532 496 820 790 1366 1186 1622 1290 994 636 798 760 1084 1560 906 574 736 840 1074 1318 540 630 710 758 1028 764 1014 1150 902 1096 984 798 900 742 752 664 1474 1512 502 1192 1322 0 958 782 966 1108 680 510 896 584 544 572 654 774 458 588 1444 1072 940 882 704 880 840 620 552 946 590 0 Acetaldehyde 1330 1708 4572 2740 1616 1406 4220 3524 3908 6734 8926 6042 2560 2168 2224 1898 3832 4324 1692 1726 8842 9700 2402 2500 2530 2776 4742 5342 2952 2858 1742 2384 2394 1466 1636 2122 6218 5392 5234 5592 3384 4384 4224 3970 2048 2016 3234 2862 8126 8678 2774 1958 3424 3318 1638 1804 8724 6148 2910 2362 8586 7198 3026 1076 5144 5020 3578 4166 6638 5742 3330 2500 6296 6586 3018 3372 2796 2270 3130 2356 3224 3536 25308 21446 1444 2232 1112 2006 2606 2370 4502 6988 5056 5120 1902 1436 4252 4416 5472 6076 1560 2196 3714 3200 4632 4506 10238 10936 3714 4444 2844 3266 7060 7552 3008 3890 2860 2488 3014 2876 3238 2714 6216 5840 2948 5106 3158 2940 2112 3308 2866 2232 2448 2704 3612 2720 7894 8024 8360 10216 4538 3186 6658 6100 10292 10626 3022 2854 8806 9968 11062 11474 4854 5314 3332 4080 4160 4438 4356 3966 4966 3906 6988 7916 4984 4180 12376 13902 6394 6128 6052 6464 8542 9364 14284 12920 Acetaminophen 300 0 0 488 38160 39716 558 444 0 0 0 0 662 304 832 346 0 0 222228 219142 295482 289682 764 1214 0 302 30520 36070 0 792 722 462 2324 2266 185426 173292 1062 1120 708 0 0 236 156020 151314 1096 670 160006 158898 582 870 0 0 1014 942 0 412 211172 205344 2002 1756 0 1270 710 0 0 644 220 214 232428 244426 1376 1822 8580 7726 0 198 230234 222974 179266 166226 560 0 0 316 1282 938 1332 1258 12260 14396 134870 6020 210 242 58848 56402 1120 1534 150910 141434 0 0 37460 38546 1384 1202 1674 0 0 0 11688 13908 66988 71594 0 708 896 954 0 362 636 580 0 0 366 290 422 390 0 654 724 520 0 708 100142 86376 304644 294228 2370 1910 2494 1710 295734 290356 1808 2086 156314 150400 536 658 0 440 0 564 198 0 286 318 0 0 121586 125538 972 1010 0 366 778 410 278 1360 5672 6070 716 626 2060 2034 Acetone 35604 25656 38882 34042 34434 42992 34956 33100 33096 31504 35936 41480 33128 36028 45352 38246 38978 44532 34766 33380 35352 33876 33632 29870 38628 34770 41200 39552 37978 36876 41182 39910 42010 39410 36130 37840 44642 36672 43298 34908 32158 39340 42894 37858 38502 36236 34202 33012 36800 53768 31886 48568 30728 38320 43786 40668 19078 32788 44244 38478 36894 36372 31320 36708 34674 49520 34638 32264 32668 34518 35982 34084 39072 36164 49462 36818 33542 50200 42848 46514 35272 33316 38378 43488 37616 43904 40002 65534 30432 56076 34390 44158 48558 49430 34276 33952 49398 33502 34684 34078 39668 40100 39100 39394 38620 0 35748 55202 41778 36302 34972 40346 33726 38346 40186 38600 37270 38756 60816 40164 43048 56880 38168 46538 45340 46520 79030 43344 36528 56124 43842 43368 38868 0 35782 37572 48480 54596 38854 41474 36784 46258 34196 38554 54286 37514 44276 72626 54638 38730 30762 50930 47404 43534 38674 38128 48094 41832 58418 10938 41448 30686 41538 44196 49616 67300 41038 44934 40182 47374 53878 24738 44748 43624 66260 41672 Alpha-N-phenylacetyl-L-glutamine 50952 49444 15532 14790 11924 15556 53906 50788 70314 72690 38162 38412 123056 128366 137046 131788 124872 121052 76312 74794 4780 4528 75840 73010 1264 1812 9888 9868 36290 35466 59098 60778 89022 90296 51634 50858 104332 98164 37418 35882 10440 11768 14156 13248 39276 39158 30514 34996 74942 77440 16170 16150 35542 31962 16074 16812 54022 52436 53336 52474 13790 13258 21202 18742 26198 26616 50574 53642 326920 324030 239530 240272 155698 149634 49572 48360 8074 7622 47012 45412 312384 312522 39138 40296 147768 148308 35814 38728 60822 60982 29886 31410 6600 6972 76868 71010 229042 231000 80744 85562 48992 52378 56400 54800 58596 56508 178198 172952 224546 227300 21308 19540 93932 99516 126510 129472 75838 71910 5488 8924 130520 129136 35702 33502 10246 11022 43026 38564 30678 24936 52324 54416 29026 38362 42504 43842 57672 61150 90396 92134 2730 1820 93716 94008 6254 6526 28106 30584 63284 66970 2008 1964 37414 40304 10160 10394 1732 1936 29282 25086 41248 40436 2122 1686 10458 10416 34058 29448 120100 125144 94196 87586 26602 26838 108388 107950 Androstanedione 600 766 0 276 1066 1070 748 738 4794 5190 6582 0 1752 1238 1632 1570 1904 1492 1568 2146 542 904 1834 1718 320 0 0 3458 624 530 328 460 1496 1650 1074 940 0 210 2114 1274 378 688 2754 1850 826 976 0 0 420 238 400 0 366 478 1300 1364 788 560 910 658 742 1124 0 446 0 402 0 0 0 0 1050 788 300 328 406 634 352 556 0 0 252 276 552 442 0 0 0 0 268 0 920 1036 798 530 0 0 2908 2066 2420 1622 630 814 1342 1142 858 826 400 570 5428 5162 550 484 4408 3776 416 436 518 712 1858 2396 848 990 890 934 298 498 486 398 0 0 346 0 370 318 1328 1140 1140 1498 2286 2554 656 488 688 676 184 0 3688 3290 294 490 1932 1480 1248 1154 546 516 2446 2656 340 608 280 0 0 760 572 518 0 0 0 768 0 0 586 0 654 666 Aniline 1842 2174 3498 2952 1340 1704 7432 2248 188 10998 6002 8436 3816 3516 3434 5138 6168 6426 12466 10806 3742 3928 3088 3118 1228 1708 3220 4062 0 1520 4014 3484 4604 5854 4282 4154 8080 6054 3394 4250 3182 3006 4624 4100 3146 3448 1960 1824 1624 1616 724 644 2484 2698 2968 2944 5316 5100 3784 2638 2524 2718 2040 2308 1880 1336 2006 1532 1116 1332 2950 2592 1990 1954 2096 3180 1008 1590 3526 3006 0 8644 1404 986 2368 1982 2550 2304 1518 1588 2640 192 0 0 5766 6718 3688 2532 2660 2976 5096 6050 7384 6374 8854 8158 5140 6532 12708 11066 1346 1184 5642 5558 6188 5382 0 3844 3648 2356 2694 1476 5470 4892 2236 2538 2300 2296 4748 7382 14006 14046 3734 4288 0 4332 3624 3294 3820 5846 4984 3392 2552 1750 1704 1810 4716 4922 4804 5026 4574 5230 3074 3600 1646 2150 7676 7334 1450 1786 1974 2554 1200 1028 1124 920 1596 1964 3210 3622 3206 2694 1830 2230 4616 4536 Aspartame 3234 3224 4720 4880 6100 5930 3984 4054 14750 15798 14952 14664 7136 6918 6380 5676 12538 12678 13234 13276 8916 9456 9504 7214 6782 5134 6652 6650 6336 6898 5040 4228 9968 13776 8750 10202 6174 5382 5512 6220 3772 3426 7372 6364 3854 3554 7956 7444 6088 5744 3916 3570 6346 5582 11382 12156 7612 8358 9460 8678 11156 10654 8696 8418 10032 8082 8740 9572 9404 9054 10040 12274 8948 9250 6380 6696 6156 6264 12098 9498 18414 16924 9172 7074 8338 8328 8958 7530 6984 6874 15384 10610 7460 7342 16592 17476 15954 13284 13808 13862 13486 13594 14522 11090 22366 19672 20658 22746 20762 21208 5414 8048 13664 13498 10360 11298 10606 9714 13410 13848 7692 8326 18248 14246 6654 6604 7696 7266 12516 11748 20876 18744 9990 9466 10760 9410 12774 13088 9574 9954 7248 5074 5466 6240 1598 1316 2922 2730 4332 4168 3906 3086 10632 11456 2352 2410 6790 9196 3386 3572 6514 4878 3662 4948 960 1066 7034 5034 13458 9674 9066 7728 5038 5584 10144 8808 Betaine 1304 1180 1632 2078 2414 2580 1888 1342 450 5626 4886 5086 2944 2428 2118 2722 3286 2564 4344 3950 1914 1970 2506 2108 2724 3116 3030 3160 0 2234 2274 1814 5224 5992 2558 2512 1826 2292 2428 3794 1614 1276 2746 2974 2334 2224 4346 3956 2722 2638 2698 2928 2226 1986 2320 2492 2274 2296 4432 4038 5878 5822 5076 5896 5582 5104 6796 7122 2808 2868 3134 3386 2372 2956 3358 2758 2304 3012 4360 3526 4360 4914 3230 4034 4116 3888 4844 4252 4350 3378 7786 0 0 398 4108 4204 3314 3404 2672 2442 5658 6070 3858 4282 5838 5806 7396 6938 6818 6100 2800 3110 3066 3428 4498 5192 0 6402 5898 6540 2592 2382 9188 9378 4066 3660 3504 3146 9206 8332 5998 6430 4576 5738 5410 4644 2860 3530 3710 3022 2738 2274 1526 1274 1098 674 1308 1402 1400 1540 1682 1242 2916 2938 1014 1774 2616 3094 1214 1486 1996 1602 2222 1424 858 872 2806 3638 4530 4952 3142 3092 3992 4612 2752 2606 Caffeine 260692 240232 75954 74034 76164 79716 153530 146146 313428 320886 355668 334760 232186 223954 245238 230748 580050 591794 43872 41660 326002 331310 422368 417710 117288 120234 30894 30366 56610 53504 93556 92462 141824 138892 202412 211524 138286 135902 72080 72122 217966 221306 173012 173812 278340 259628 20584 23192 79530 75922 138798 136292 18004 18840 74040 83430 223768 220886 164838 155588 61740 56512 248920 251398 25046 26644 54524 56578 251668 243432 60620 61080 71874 71230 79152 89082 294194 294906 118306 115934 584384 611002 41300 44152 125670 129116 16846 16950 27306 29030 156318 173994 18214 21240 420742 398202 496408 485610 103366 96306 103836 113472 117698 118014 5076 5596 89624 94966 275724 291742 24372 25176 209070 202950 123340 131502 260522 246928 123420 125968 78430 81400 39840 40780 137500 136814 139170 133946 103780 102208 559124 522164 182496 193568 124142 143728 121824 124320 53734 51072 6340 6270 97810 96100 41766 43774 469346 474140 70284 71024 114468 119204 280758 299140 146908 151520 17928 15614 25414 23636 46616 50372 170200 172922 45052 44638 123384 125258 88634 87190 109160 107944 84620 84232 52356 56118 Choline 47370 47898 67518 60164 52868 55026 73108 63592 97184 63300 75616 71852 49494 57980 60886 50368 54032 68430 58396 56272 39180 41420 59876 54892 45748 40756 58718 55668 53126 55036 51462 54108 58316 58722 81130 84856 85456 77288 77822 76150 64398 68978 64506 63794 69932 56908 26186 38048 44918 41968 37194 35694 40888 44316 39438 41062 52452 50936 60992 62024 16782 16172 11840 11324 11330 10188 13782 11634 9694 8686 15668 16882 12514 14888 7352 6710 9828 8942 13188 10764 28052 27878 15780 17572 20538 14314 13004 10940 15318 12026 17168 14426 10488 11358 23962 27110 18578 18360 15550 14330 13804 17280 17626 18488 18216 16684 17954 24576 25140 25092 13122 15936 19870 18376 16132 18040 14900 17134 17152 18288 9912 10866 23902 19040 10820 9216 18146 18944 22040 19812 26888 26038 15110 16102 17826 18174 64790 67896 59204 49148 68032 57062 37080 43618 28424 35072 46780 68022 71752 64776 80256 58246 49728 49422 49286 50336 67684 56740 29980 29954 49742 51998 40758 40142 39134 37910 11246 11852 16552 20276 13216 15620 13286 13850 12804 11386 Citrulline 2640 3482 2004 430 1972 2054 4866 4022 4486 3764 6548 6738 2330 3862 3960 2336 1680 1632 4500 7012 1884 2496 2234 2312 796 844 2396 3032 3490 3492 1590 1520 4588 4162 2134 2198 2124 1776 3742 5256 1362 1232 2528 3436 986 978 1980 1786 1268 1138 2048 1936 1858 1846 3622 3116 1666 1314 2494 2116 3638 2854 1172 1364 1600 1764 848 954 2740 2674 3290 3384 1888 2188 2810 3488 1022 494 2680 2328 1852 1472 1382 1176 1478 1642 1312 1602 1160 1120 1110 1388 0 1158 2170 1180 1868 1800 1496 1912 2278 3062 3202 3696 3660 4172 2468 3200 10092 10508 1028 1220 5092 4980 1214 1140 910 736 1440 1680 5018 4982 2980 2972 2230 1932 2574 2714 2556 2334 3952 3482 1272 1656 2448 2132 3760 3872 6678 7600 2042 1870 2154 2350 3028 2748 778 880 2348 2368 1496 1562 1742 2452 1516 1442 1568 1656 3952 3942 2216 2458 366 548 322 528 2724 2158 2102 1824 1498 1192 4062 3230 2350 2412 Cortisol 14756 13100 6876 5554 6240 4998 16640 16878 14726 17440 436 1002 4922 5864 6524 6274 7258 6976 20492 23062 5874 6598 15082 14158 10790 8700 7538 6502 6228 7264 8380 8750 11206 10248 5958 4786 15826 15234 11366 11864 14052 13690 8142 7380 13170 11932 3950 4932 3926 4006 3422 3596 7672 8818 7896 7588 6628 6340 2800 2366 10506 11370 7610 7788 6694 6482 13184 13808 4438 4622 12748 10376 6390 5532 9790 10702 3706 4138 3204 2642 8450 10462 2704 2510 4158 4854 11592 13628 9452 10342 2902 3156 3972 3840 4976 4820 17356 18018 8328 9820 5882 6630 8938 9878 9926 12064 9824 12310 10778 12390 2938 2664 3108 2682 7682 9096 12460 12024 4986 6062 4548 5158 11260 10484 3742 3548 4616 4952 12780 12198 19436 16560 6482 5628 5482 4570 12862 15202 10940 11146 9376 8654 3680 3398 3496 2866 16652 12764 11706 13024 11312 11226 8038 7384 7748 8302 14112 14188 2656 0 7254 6980 5860 5618 2182 1220 7250 7566 11632 10482 1506 0 5142 4686 9550 8968 Coumarin 2100 2058 1794 1688 0 792 1110 1044 1734 1702 928 394 4606 3330 4436 4600 2102 1710 3036 2956 5516 5088 464 378 912 616 802 718 508 0 2040 2998 1476 1454 1452 1142 0 926 3828 4592 1942 1674 1512 1510 3874 4444 0 0 0 0 0 0 1030 1050 0 0 5540 6664 1918 880 1462 1420 2418 2516 406 512 1534 1838 2856 2864 1054 1312 724 810 0 0 2238 1712 1338 878 7740 6634 0 744 358 0 958 730 648 0 0 618 544 0 2118 2402 1676 922 298 0 930 800 940 804 726 676 1396 1856 2800 3028 0 0 2418 2224 2438 2532 408 0 328 0 0 0 0 0 0 880 0 0 0 0 16450 14168 964 0 1528 866 578 510 444 504 4550 4864 0 0 704 662 288 1108 1362 922 1274 1238 4952 3504 734 828 974 904 692 840 1716 2286 1242 948 0 0 0 0 3262 3914 860 1092 1692 1470 5024 3814 Creatine 4768 5812 7916 9724 2042 2282 4012 3310 6970 6148 4244 4092 2490 3638 3632 1912 4198 2670 4112 4676 1698 2046 4054 4902 2184 2958 4042 3494 4522 2934 2130 2294 4530 5856 3516 3016 16534 15542 3830 4466 4500 5278 9460 9520 5968 3870 9056 6336 1700 1706 6570 5222 9474 9692 3494 2962 2566 2102 5148 5010 3524 2978 3954 4524 1726 1836 2992 2886 1720 1092 1536 1686 3788 3754 2498 1778 12998 11654 1820 2226 2124 1926 5290 4936 2450 2494 2778 3536 1866 2148 1132 1816 2012 2878 3140 2762 4944 3710 1990 1824 1772 1878 3254 2786 2168 2372 2366 2352 2560 2144 1798 1858 3210 2726 5880 5772 4330 3496 3604 3268 2130 1886 1962 1726 3580 3446 1860 1970 4994 4374 1908 3598 1572 1358 1864 1976 2694 3184 4692 4336 5170 5934 2552 3682 4214 3296 3546 4430 2324 2488 2972 2110 4284 5282 2798 2962 4834 3094 2356 1358 10924 8764 4066 4030 5372 4998 2380 2338 4572 3518 3148 2760 4280 4036 1650 1828 Creatinine 8440 7294 6202 6684 7526 7066 23190 24312 31198 22560 17990 17070 15366 18070 20082 13794 15644 18954 15938 18212 12254 13164 12398 11942 6000 7934 15918 15682 13250 9320 6146 7488 16474 15810 13074 11372 9012 8360 9866 12716 9160 9138 14474 14120 11376 5888 13976 9504 8384 8346 5260 4738 10166 9654 11154 12422 20318 20428 18754 20206 12024 9602 9818 8624 8386 8620 7732 8310 14816 14558 15516 15376 27326 29264 11548 10188 9510 9366 19668 17148 24462 22170 9732 8652 15876 18272 16034 16246 6148 6628 8030 9860 6228 8160 19506 15092 24262 25962 17754 17856 13608 15442 15142 15068 25864 28070 24352 24906 35776 44386 8950 7992 13930 14348 18522 17052 14702 14210 12990 13588 13042 13752 20570 19982 11140 9958 7856 9878 14354 12504 24454 31480 27184 28340 9426 10904 15312 16850 25454 24816 28678 26030 13806 15498 21240 17284 7296 8546 8978 8606 12760 12688 8720 9674 5124 5540 15202 11680 11186 9306 8396 7272 7500 7346 5844 6360 10516 10170 32172 30036 15468 13924 9100 8646 24780 24580 D-Arginine 21832 25654 15862 17246 21064 19554 32144 38940 23704 18648 40348 32894 29844 27032 34372 24774 16264 17598 12504 14282 11806 12744 19274 19140 11148 13834 34486 30656 18982 11312 17028 20164 20844 17870 29002 27604 23946 24706 17394 24992 28632 25936 32220 36408 32552 21028 22552 16166 14420 12528 13960 14242 13500 15412 21874 20036 19044 18786 20358 21256 18352 17724 8682 8626 11712 9972 15710 15384 13520 13700 12372 12038 18902 17086 14784 14558 17282 13618 18110 18108 19308 16340 15840 12696 10490 12846 13682 13712 13346 15454 10744 13150 9978 12704 9456 8788 10832 3398 8040 9124 12780 13370 12876 11362 10142 9146 6128 6362 16704 18440 8072 9334 9422 8640 20274 25668 12094 9792 26280 29190 13190 13616 20392 15770 16860 13694 13064 14922 15260 13438 24764 32060 17052 17518 10698 12264 22666 21394 17246 18690 33962 31758 12720 17714 19336 12788 16142 17186 27206 24780 29926 33404 23344 24644 17402 17070 33342 26578 21100 17790 18346 22318 18450 19208 23148 24718 15396 13284 16300 17062 15460 14244 11568 8592 12006 12716 D-Glutamine 3574 4110 1136 1248 1326 772 3150 4210 5638 4896 2794 2044 8988 7694 9040 7894 10646 7644 6834 5988 266 0 5030 4464 0 0 570 902 2374 2084 4096 4796 5554 5804 3380 4756 6970 7864 2412 2090 674 0 904 774 2708 2570 2638 2490 5418 6340 1678 1574 2494 2156 1368 1750 4462 4040 3772 3432 948 1342 1184 1532 1132 2046 3634 3332 21234 21152 16676 15854 10996 10318 3704 3548 818 796 3414 2842 20406 19510 2796 2484 10572 10420 2904 2352 4418 4274 2760 2962 460 630 5374 5180 16490 15080 6850 6188 3098 3120 3962 3960 4872 3986 11240 12034 14562 15810 1316 2148 7640 6818 8800 8434 5574 5074 736 956 10478 10858 3036 2654 958 864 2360 2570 1534 2090 3454 3594 2822 1992 2832 3308 4110 4476 7024 6798 576 0 7282 6850 652 510 2382 2478 4360 5204 0 110 2546 2712 630 686 0 240 2054 1298 3358 3434 0 326 788 870 2402 2560 8314 7950 7352 5776 1870 2406 9128 8118 D-Limonene 2932 2354 1276 1016 1296 1364 4838 3524 3416 4112 2932 2198 1256 1258 1608 2188 2318 2786 2024 1650 1024 746 2446 2558 762 1004 1502 2150 1556 1912 1032 1074 2226 2352 2824 2324 1744 1892 2056 1696 1484 2234 2202 1548 2342 1910 1254 1634 1208 878 398 412 788 944 1848 1826 884 1190 4892 4868 422 398 234 384 352 308 270 240 0 188 190 296 206 324 296 154 206 0 180 248 354 0 282 274 170 0 230 146 0 0 206 374 194 400 0 254 386 246 194 190 288 230 0 244 228 0 378 228 350 388 210 188 328 0 318 208 188 466 362 264 0 0 0 0 158 0 0 200 578 482 324 236 180 232 364 222 2740 2530 644 674 950 0 278 258 0 0 3652 3712 2932 2196 1656 1436 2064 2206 434 670 2916 2282 0 0 0 296 394 666 0 0 138 0 214 0 148 0 0 0 0 0 D-Lysine 2026 2520 1946 2228 2150 1768 2736 2252 1718 1572 3080 2228 2300 2094 1790 2618 1638 1862 2120 1520 1564 1498 1626 2408 1634 1878 0 1828 1340 1216 1614 2118 3314 2770 2306 2858 2206 2608 2522 2026 2036 2150 1776 2588 1358 1708 1620 2656 1414 1176 1546 1112 1684 1172 1850 2636 1584 1348 1602 2122 1390 2180 2288 1828 1488 1194 2508 1308 1016 916 994 932 1054 822 1806 2172 1142 1220 1452 1564 1254 1258 1298 778 1670 1530 1436 1348 1256 1438 1230 1354 0 1132 1554 1994 1338 1600 1018 1212 1912 1342 1336 858 1410 1686 1822 1720 1372 1492 1348 1118 1086 1952 1664 2784 1278 1656 1446 1786 1348 1318 1346 1376 1494 1672 1816 2480 1604 1544 1286 1602 1754 1452 1368 1286 1798 1586 1768 1346 1800 1936 1386 1786 2026 1332 1716 1822 1966 1748 2262 2886 1794 1666 3394 2142 1884 2330 966 1588 1734 1704 1306 1238 1714 1782 1082 1286 1688 1664 1232 1250 1380 1152 1322 1228 Dehydroascorbic acid 1708 758 1898 1266 2264 0 1786 0 692 2002 1326 1978 1100 2160 620 1452 2284 2104 2584 2514 1970 2116 804 2642 2774 1018 1468 1132 556 1926 1718 1046 716 358 1598 5320 1954 894 1774 982 1318 516 730 0 352 1728 0 1296 1092 1296 1498 0 2426 622 2528 1238 1148 2136 1532 966 1538 3388 826 2136 3596 4508 706 994 1524 3200 734 1998 2166 1954 446 1806 0 1424 2332 896 0 714 2946 0 2204 1234 1660 2720 1136 1152 1192 1332 2086 1244 1462 758 2664 694 3304 2012 2204 828 2992 1116 1406 1002 1932 1078 1674 0 1860 1080 932 1010 614 4764 636 2164 628 690 0 808 3394 3574 1038 1766 1834 784 1334 860 0 628 1882 1678 1046 1114 816 0 1124 0 670 2584 1402 5286 3816 534 3078 1884 966 1634 786 1328 3036 1234 2732 1934 0 2588 1692 3388 1772 1390 530 2598 1042 952 0 2034 436 654 1350 2674 1232 2576 1978 988 Dihydrothymine 3528 4110 1464 1322 1342 1132 4052 4376 5840 5792 2352 3216 9566 10770 9746 10674 10724 9656 6030 5140 0 0 6428 6522 0 0 724 1058 3524 2546 5880 4768 6978 10058 4404 3794 8550 8586 2808 2638 992 982 1472 1094 2504 3126 2398 2748 6466 5388 1924 1792 2708 2580 1514 1186 4860 3620 4324 3960 1306 1336 1236 1748 2168 2866 3994 4028 24772 25276 19218 18790 12740 13548 4804 4126 644 794 3824 3634 22882 23472 2672 3000 11204 11738 3758 3430 5012 5404 2664 2450 1202 794 6694 7168 18562 17000 7328 6908 3850 3810 4706 4254 5660 4768 13226 15394 18480 16958 1712 1958 7252 8426 10860 10376 5522 5934 732 664 10858 10016 3130 2552 1020 1112 3170 3000 2194 2284 4160 3536 3014 2954 3004 3004 5428 5102 7744 7522 0 182 8034 8312 1004 898 2138 2492 5250 5008 0 396 2746 3124 1452 1068 510 0 2296 2620 3426 3456 0 276 898 1388 2624 2452 9410 11320 7898 8306 2264 1894 8332 8496 Dimethyl sulfone 456 310 1046 936 578 676 980 1166 618 726 1276 974 794 756 730 860 1338 1276 1740 1900 392 690 1012 1014 648 662 658 774 772 860 446 500 714 1154 1036 538 1980 1490 732 0 698 506 1636 1778 1284 980 692 472 1176 1212 588 766 472 532 826 974 790 866 880 670 694 984 760 616 450 574 560 534 1086 1040 734 546 2574 2718 866 1100 358 404 708 592 1736 1020 458 386 768 918 634 996 284 332 142 310 176 246 1058 704 2302 2156 924 1222 780 784 762 684 1980 1268 2072 1944 3204 3004 1222 564 1046 1254 1350 1218 1086 1274 764 670 922 850 744 1032 668 608 1406 1286 690 508 1336 1800 390 514 1326 1218 1784 2074 2080 1284 3752 3680 1000 990 1606 2052 1620 1322 1214 1014 1320 1500 1028 978 748 758 1658 1514 1342 1274 774 920 460 438 536 728 900 1376 1350 1710 556 700 1370 1454 1112 1016 DL-2-aminooctanoic acid 16116 18048 15860 15240 11178 10786 26872 38578 43744 24524 44608 44908 21012 21376 30196 17662 39950 45722 15330 15528 30080 35284 20222 15902 25116 21612 19746 22074 14790 11722 20682 24414 42270 37338 11832 11404 189140 181556 28900 28656 21748 18512 28100 29294 19808 11816 13160 11688 22428 20666 9710 10548 38842 40462 17792 17394 20438 16964 26348 27148 18018 17530 11068 10716 14598 12538 31518 31978 22422 20218 29628 29824 9622 11866 15330 14388 8180 7704 19898 21740 45816 0 8296 9412 13684 14854 13418 16154 11168 9082 22130 19704 14970 15752 24400 16976 35458 31592 19602 19914 27782 29272 22012 22058 20368 20322 19044 19080 12188 12938 27012 29508 58574 56818 22426 19860 36036 30898 24774 17970 21484 21204 10448 10420 8678 0 18668 19484 29544 27496 27202 26412 19464 20006 13822 15280 17378 18624 0 19998 15012 16942 16472 0 8916 9208 13618 14374 22216 21644 8258 7612 15582 18190 9352 9294 0 12178 8622 7810 30420 29642 6064 5614 7204 5326 0 8172 0 23804 27908 26426 0 0 23792 22252 Epinephrine 398 0 660 0 620 696 0 0 0 1402 1318 1374 810 706 542 948 842 772 1352 1348 708 636 784 696 0 570 928 540 0 0 712 492 1540 1366 0 836 736 0 730 788 710 450 1224 800 604 806 1040 1074 804 0 0 614 618 196 840 800 0 956 1266 1154 1230 1360 0 1776 1216 1246 1536 2040 664 960 820 1036 706 666 776 694 848 332 1186 1074 1482 1592 1048 794 1146 1394 1340 1050 1114 1414 2036 0 0 0 1186 1060 936 1060 482 402 1682 1554 1348 0 1326 1296 1908 1576 1652 1920 642 1008 950 1174 1166 1274 0 1790 1558 1762 552 630 2178 2502 1044 1570 1040 972 1706 2134 1752 1856 1002 1002 1676 1900 768 1058 922 982 570 886 0 522 0 0 296 0 0 486 538 394 986 1040 542 0 864 586 418 504 366 428 544 452 180 362 1068 912 992 1162 922 868 830 1244 852 1106 Glycyl-L-leucine 1122 686 3992 476 860 1170 964 1112 0 2452 7810 7962 1526 1574 0 1538 3416 3316 1942 1438 992 998 1046 1352 1090 724 1490 1924 0 480 2500 1858 1416 1762 1378 1372 1134 640 2038 1730 1438 510 1728 268 0 1196 2138 2108 800 602 762 816 2196 1778 2902 2904 1586 2052 5004 4730 4420 4070 626 268 794 738 1382 1500 914 1048 1244 1114 1120 1218 1744 1994 0 0 3746 2080 0 1806 1390 512 1588 1084 494 502 0 288 0 0 0 0 1118 780 428 0 402 0 3708 2472 1406 984 0 0 0 0 6092 6074 844 666 1026 1384 1296 0 0 272 0 0 2530 1674 976 680 852 334 1586 1650 3002 2610 8218 8630 4240 6754 1474 1678 2584 2636 0 626 1310 1012 1186 186 548 562 1346 1662 1100 972 1226 850 2752 3030 1018 1054 3142 2604 1656 1410 4822 5202 884 1238 0 600 652 0 0 558 0 568 706 1046 1534 1326 Glycylproline 612 522 886 962 512 0 2096 1544 1004 592 1124 1062 1488 1376 1856 1140 1216 1922 1856 2034 1250 1392 0 474 0 630 698 930 804 552 0 0 1718 1492 846 582 4018 3260 734 864 544 596 1082 1144 1246 774 790 564 1462 1550 0 0 714 836 1214 1298 1120 1034 1056 868 838 900 1432 1384 712 412 850 950 670 728 1132 1166 1612 1784 562 634 0 0 1016 1224 2642 2480 864 430 722 882 774 1156 0 0 0 0 394 370 2020 1752 2078 2388 822 722 982 1068 1050 1126 1568 1636 1634 1684 1986 2436 1296 0 1160 1496 792 620 1034 950 582 720 1182 1126 776 488 0 0 1100 962 860 586 1326 1304 1208 1520 960 1058 894 1242 1412 1328 1126 1428 1544 1570 954 846 1198 1064 1434 1230 1118 1068 564 578 650 420 0 0 992 782 1452 1410 0 0 674 340 792 838 1530 1768 1268 1562 0 594 1402 2378 Guaiacol 1904 1932 1614 2202 1448 1826 1516 2146 1286 1554 1290 1694 1476 974 2222 1544 1436 1360 1502 1264 1772 1696 1876 1826 2196 1570 1774 1024 3086 2842 2428 2652 2234 2186 2514 1856 1886 1266 1858 2378 2210 1980 452 408 1192 910 1698 1880 2230 1758 1792 1746 2524 2694 2482 2954 3578 3262 2072 2076 1610 1586 1986 2262 3916 3766 2624 3110 6548 5216 2572 2588 1516 1546 1302 1650 1914 1978 1120 1738 1822 2480 7008 8456 4442 5688 3654 4100 1942 1990 1592 1212 1102 806 2372 1798 1754 1504 1702 1466 1472 2182 1488 1370 1134 1270 1596 1620 1396 1192 1198 996 1440 1550 1138 1442 1878 1182 1694 1902 1570 1068 1362 1100 1068 1472 1538 1348 1434 1730 1426 1158 1222 1158 1910 1628 1942 1032 1470 1734 1210 824 1296 1124 1550 1608 1384 1466 1534 976 2636 2008 1502 2104 866 1510 1514 0 1826 1816 1934 1516 1620 1426 1286 2010 1468 1312 0 1436 0 0 0 0 0 2404 Hippuric acid 1210 1240 7030 5724 5348 5588 22194 19662 48786 52852 19640 16112 42152 45680 52380 43798 26756 28700 50680 49112 52058 49786 14196 15384 10380 10718 28752 30658 26918 26980 3318 0 20072 19750 29252 27190 17980 18678 26142 28322 43190 43278 14738 12780 20890 18302 1932 2734 12982 14806 3654 2558 9178 9206 11414 13300 72308 78088 55878 51876 15032 15668 18516 22284 1786 2020 20858 23030 42804 45442 41584 39802 33558 37714 22710 25400 16810 17346 23724 20472 87462 80824 11556 11906 25624 30524 35412 32962 3488 3192 11652 11586 670 808 39096 37948 42200 44184 10162 10210 13112 15188 21952 19996 41966 39640 66668 72490 33086 37714 2730 2762 67986 72030 79640 82754 23434 23386 1740 1766 22698 22262 11266 12242 4974 6808 20666 16096 32594 31538 86426 81988 18172 19764 32930 31404 12312 11432 16906 19884 41420 36930 16728 14236 17126 17778 44654 44672 35596 36482 35840 32544 21718 21498 14632 13546 10882 11786 13696 14892 11680 14840 3390 3768 1176 1528 3388 3200 27878 25882 86784 78920 23982 18812 4792 5312 Homoveratric acid 1064 936 898 846 688 652 1190 1406 1348 1666 0 874 1004 1132 1130 1294 1070 962 1372 1540 634 444 840 992 616 166 1110 1262 778 910 1686 1358 1298 1170 1130 1212 1074 1104 996 1118 1030 874 1726 1258 944 1638 1640 1298 864 794 0 776 1802 1464 1288 1158 2076 1880 1382 1030 0 564 754 980 1314 706 472 620 1130 902 1148 1160 1110 1292 606 670 466 738 718 778 1802 1460 940 812 916 914 1108 808 630 0 896 616 696 652 2106 1786 2258 2114 1030 824 592 912 778 848 1488 1076 1160 1296 2526 1478 498 722 1502 1494 1506 804 746 682 1078 940 1040 894 1686 940 900 1506 606 588 960 728 2188 2252 1600 964 926 848 1364 814 1278 1526 850 1358 734 0 720 880 1262 878 942 686 688 794 948 706 0 732 1186 1050 698 702 736 278 482 760 378 744 882 560 1576 1260 958 948 828 792 1024 1196 Hydroxyindoleacetic acid 14046 13202 24768 27054 14064 16514 31610 28318 1028 55588 33220 31304 24826 24370 29902 23272 29704 28938 40562 39556 17618 17902 21174 20146 11064 10936 27718 28598 16454 18354 26314 26230 30912 32992 28472 26432 36504 35722 17462 18460 19534 16444 23734 23556 20774 17938 16462 16370 12424 10222 6894 7960 18210 17840 16222 16784 26834 27126 19694 20264 19862 17178 18054 15250 11874 11228 12006 12928 8870 9632 19858 19520 16814 15324 16026 17544 12366 9288 20496 22582 51494 47130 9432 8512 16790 19686 24940 25990 19176 20440 28826 0 0 20472 37298 35068 24082 25574 17728 16916 27806 27342 42708 41554 39644 45890 28090 30176 55740 56520 9310 9956 34370 37570 31024 42062 1056 23920 19860 21216 11162 10780 36004 29504 12876 13284 13322 13146 26784 28040 70124 63562 33072 31228 26522 26488 18970 18692 20428 19170 20014 17548 11824 12320 12612 13212 24390 21294 14140 14334 16864 16300 16772 16676 10386 9974 28722 24598 10014 10040 9078 10242 7882 8154 8926 8358 10918 10756 21626 22950 19510 17506 12408 10646 26138 30646 Hypoxanthine 50304 37474 64994 44062 22554 23208 27914 0 0 60408 51358 81548 81150 93898 58508 105710 141968 141842 65320 66920 78434 83200 59056 81616 38946 28900 66256 63098 3510 65348 80956 68830 73782 72936 106886 87646 151270 145878 126902 116074 115816 74198 51080 31322 66782 112024 52132 60776 52772 55858 13532 13078 83006 72504 54704 40072 25040 26334 53062 49162 54788 64728 30846 41666 62588 68590 80236 110346 49328 68506 43384 61874 27114 28440 34456 55104 53694 71582 56290 58966 3718 59780 75556 61078 61570 65602 94388 102180 65192 67904 82528 73128 41692 46968 65114 68758 95960 63996 53902 56966 59264 42556 90956 69144 63284 45242 60912 55446 63616 41292 17674 15888 70194 70272 51276 39136 3836 43004 22808 2992 24242 21664 42842 59886 35314 34984 58762 45366 59442 55752 60492 64034 33498 32710 94628 87614 52732 51682 22596 0 39166 43402 38462 31816 87720 112926 110652 107398 242866 238706 147602 154888 43198 36010 67254 73246 43256 41992 17234 22638 31372 25956 20910 26098 36644 43068 43218 61304 50942 67512 57502 64268 69286 70170 71270 56042 Imidazole 0 0 23522 17590 1370 1502 3224 3488 954 1090 2150 2236 484 572 536 276 1838 2334 652 1044 884 772 0 0 548 0 3080 3456 2248 2266 1168 1094 12500 10906 19324 16518 2792 2866 18590 25668 10104 10672 4768 5962 20790 12786 5358 5450 2638 2998 4040 4154 22012 34746 8290 9762 6370 6394 8274 8972 11838 14576 12222 11238 1248 1066 14808 11850 520 0 1386 1408 2006 2238 660 702 554 638 1442 1404 7976 5458 438 324 8708 8430 1562 1296 4140 4274 4714 4560 3782 4342 2738 2632 3284 3894 1420 1768 1212 1558 1874 1406 6012 4012 1362 3686 5366 4234 618 464 2272 1936 1582 1816 1628 2146 0 0 1616 1798 2998 3046 690 0 886 696 4654 4436 2932 4170 8704 6948 1264 1430 570 0 1242 980 11832 17848 1174 1886 3130 2414 788 800 3800 3124 2060 2296 774 1282 1360 1008 15904 13850 1118 1142 936 910 0 934 742 908 6024 7392 1696 1566 8120 7826 7634 10346 9814 11166 Imidazoleacetic acid 0 894 796 896 900 710 1784 1232 994 1222 1386 1326 1676 1424 1484 1802 1486 1722 1234 1620 1238 1584 0 910 0 0 952 868 1358 1162 1656 1172 1888 2176 1036 702 1418 1032 1172 942 0 962 1746 1844 684 666 2012 1146 0 850 0 0 734 712 1282 1344 2564 2272 2304 1388 1012 974 978 0 0 0 726 832 3068 2954 1220 1472 1890 1872 0 552 0 0 750 980 5278 4544 1060 762 920 1280 784 722 0 0 520 0 0 0 1930 1114 2232 2172 1140 1240 1514 1648 1418 1560 1938 1760 3128 3526 4314 4420 1224 1000 1570 2066 1602 1400 736 736 652 0 1172 994 1046 1578 632 728 1328 1690 1312 1022 2424 3090 1446 1414 1014 1002 1046 1182 2670 1758 3914 3660 1706 2122 2050 1570 750 798 1444 1746 1282 1694 1486 1480 1050 928 1630 1590 856 806 1352 1344 0 498 0 0 748 624 2012 1536 2962 3106 1140 864 2054 1844 Indole 35346 33880 39686 39606 30060 33764 43388 38588 57708 61406 55186 57192 34152 32946 37724 34766 40018 38700 64258 63704 33678 31990 46924 48440 30068 28458 34712 35876 24440 23180 32318 32270 43756 49476 51856 53458 43008 42138 47744 53040 38852 45718 38454 35272 33958 32900 19182 17888 21482 20214 23482 20830 34026 33816 31400 30400 25864 26068 36504 34998 36476 34844 30902 32452 28440 27654 33878 35874 11388 11680 17200 0 14424 12980 30128 29732 23324 21854 32624 33150 15992 19940 25226 23714 18478 20298 26894 23732 28826 30986 35380 31124 20488 21452 19834 18964 15184 16006 18776 17226 34184 38552 32778 32138 40208 40180 23288 24854 26808 25828 13546 13768 42530 37044 39516 38722 28838 27942 34352 37180 10378 10012 30064 28598 22738 27884 25396 27810 45774 42516 36826 40106 21918 22554 38852 35614 48172 43746 26622 23244 24688 22866 15268 16864 0 0 40320 39504 39748 45512 33754 35236 35962 36708 25806 27164 60474 55090 12784 0 25484 25214 20118 22678 13858 13964 18562 16452 26958 28900 14966 13838 26396 21990 21954 22022 Indole-3-carbinol 1604 1140 1786 1600 968 1234 2770 2134 440 2418 2568 2152 1892 2536 2436 1646 2020 2644 1998 2408 2578 1904 1598 2522 996 1554 2348 2084 1280 1338 1896 1992 1836 1850 2426 2870 2168 2120 2044 2038 1976 1690 1880 1886 2012 1838 1474 1244 1574 1478 1088 1188 1464 1280 3084 2190 2226 1672 1432 1822 1590 1452 1270 1488 1498 1700 1226 1346 1674 1066 1972 1270 1140 1008 1240 962 1122 1514 1608 1416 1120 1948 1268 1150 1494 1456 982 1310 1440 1264 1228 0 0 1274 2356 1536 1962 1954 1104 948 2052 1956 1856 1440 2396 2206 1830 1422 1990 1840 1524 1064 1630 2052 1428 1586 0 1232 1394 1554 1308 1566 1848 2212 1338 966 1166 1348 2140 1698 1662 1878 1334 1492 1714 1232 1610 2180 1614 1976 1466 1770 1736 1460 1228 1160 1986 1952 2148 1804 2036 2496 2110 2186 1056 1202 2394 2590 836 798 1298 1836 1236 1158 974 1238 1392 1086 1370 1876 1098 1252 964 1338 1148 1190 Indole-3-carboxylic acid 272 0 518 450 334 414 774 788 1314 1354 656 700 1332 892 1176 1398 4352 5384 1300 1588 1388 1472 650 906 0 326 1144 612 1052 822 490 752 486 654 590 492 850 876 0 422 436 630 2840 1534 844 708 872 684 394 476 302 0 462 0 680 884 1770 2210 764 1478 0 290 448 0 0 0 0 324 2534 2052 6382 6938 2694 2704 270 316 234 190 522 1120 1394 1818 0 378 946 1124 386 192 334 334 0 424 0 0 1192 1350 2730 1560 1194 850 774 1020 958 894 1598 1846 1340 1150 2130 2150 428 0 1238 1538 920 668 778 0 414 566 1310 768 634 584 0 0 456 278 628 378 1982 1908 772 722 742 528 586 422 2702 2788 1316 1970 740 608 0 0 580 0 1020 986 1246 990 268 516 310 404 388 454 0 256 834 626 0 0 0 0 558 316 1034 776 1256 1216 230 144 546 846 Indoleacetic acid 3428 2370 3540 2750 1990 2432 2970 3188 7760 8628 5354 6726 4278 3760 4088 3602 12906 13026 10802 12346 5514 6344 4416 3878 4344 4152 5278 5382 3176 3768 2556 3188 4962 4506 3982 3758 8044 7444 2190 3216 3976 4550 4994 4016 5268 4734 6040 6634 3670 3702 2000 1396 4740 5508 4194 3074 4860 4610 3544 3400 2012 1962 1474 1904 1284 1224 1230 924 10634 9996 8102 6572 4126 3908 3458 5568 1562 1806 6366 5760 18086 16238 1182 1102 3840 3268 2460 2366 8840 8346 1858 1864 2168 1626 1892 1918 7888 8196 2532 1932 2236 2330 2552 2328 5870 7086 10518 9466 13474 15002 2384 1968 3694 3748 23378 26552 5554 5346 2374 2578 2686 2294 2872 3172 1592 1754 2510 2610 2706 2814 6618 7522 2456 2360 5266 5966 9056 10282 7376 6484 6844 6230 3358 2910 2646 4522 2178 2800 5758 6632 5446 5996 3040 2220 952 928 5458 4136 1618 2624 3290 3198 916 876 1526 1082 1662 1682 2708 2164 6168 7044 1786 1720 8222 5762 Indoleacrylic acid 728632 728350 776046 751120 720534 724040 765670 765978 771538 776190 778760 780894 717898 735784 746884 722186 757106 758076 780286 786430 708840 717712 770942 774492 706712 706134 746396 748284 653484 619444 716296 720430 771638 766054 763822 780812 772246 766034 773318 759898 761790 774410 778576 759400 751942 737202 517696 477420 557618 572976 548896 533874 720258 751708 727926 717084 679216 643418 759618 750688 760250 748134 733122 715962 633440 644808 756592 748122 295126 291476 413938 403882 345580 337608 726362 728220 531064 542066 722084 707188 440232 424260 647004 643180 539664 534714 673680 652626 718598 717712 757402 755656 34268 525768 473978 470768 419194 414280 472378 451516 753708 767862 722116 692720 775300 762256 598084 609292 661532 651312 387452 402806 773730 757314 772384 761804 694666 700062 755616 758520 277704 263660 710180 702212 629198 623864 663040 678226 761500 772970 773316 773930 601550 600130 764602 760636 765086 756956 646524 639240 635130 624158 437288 447170 341882 351198 758914 768864 778876 764032 761942 764398 767628 751862 639174 645032 771206 765882 315526 320178 623168 620950 560496 517828 346480 358852 484868 458780 678034 683282 378250 371194 597046 572152 574816 578824 Indolelactic acid 7732 6380 3688 3962 3674 3514 9562 10144 21260 21198 6178 4994 8552 9880 10230 10638 10822 10432 16136 18918 9266 11618 5842 6848 3426 3810 5554 5860 3386 2858 5592 6842 13168 13782 5270 5802 9814 10962 9284 8016 6362 5604 12198 11686 11180 13154 7402 8974 4760 3776 2630 0 5778 5978 6162 4666 9186 9406 10738 10650 5370 4508 3836 5352 5806 4560 4154 4034 3552 3986 7056 6466 6384 5364 6136 6716 2658 3540 8098 6148 9136 9058 2532 2284 6618 5576 7416 4712 5310 5200 6328 6130 3002 3952 11450 9634 5956 6546 4138 4478 12344 13562 12506 11560 15598 13738 6262 7944 11112 11214 1642 1846 15498 15014 7292 8116 5062 4732 6702 7422 3520 3474 6754 6996 3074 3080 3418 4882 7570 6992 13842 16090 5850 5172 5076 4782 9454 8156 6708 7492 11382 11184 2662 2092 6056 9932 4222 4324 8402 7632 7484 6792 4776 5138 3572 3914 5090 3862 5120 4428 4014 4550 2054 1346 1974 2122 4154 3224 11848 12210 4986 5548 4434 4718 6006 6396 Inosine 0 0 782 506 0 0 1986 1230 648 2140 1352 2250 2460 2372 1838 2330 1942 2002 0 0 4764 5592 0 0 0 0 3714 4180 0 0 0 718 1590 968 6940 5762 0 0 0 0 0 0 0 0 0 0 0 0 1940 1914 0 0 0 0 1220 1126 0 0 724 592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3306 3572 0 8578 0 0 0 0 2412 2630 0 0 758 0 0 0 2666 2790 7074 8450 2994 2292 0 0 0 0 3076 3186 3794 2784 1236 1898 0 0 0 0 1402 1446 0 2340 0 0 1070 866 1870 2090 0 0 0 420 784 908 0 0 0 0 8048 7976 0 0 0 0 1686 1478 1818 1958 0 0 0 0 270 0 4986 4374 1254 996 0 0 0 0 792 924 0 0 0 0 454 936 0 0 0 0 0 0 0 0 1318 1216 Isopropyl alcohol 21314 18536 28698 26060 26194 27862 23928 25074 19912 24002 22472 28826 26012 24680 29490 24974 26602 24000 28874 27032 23042 21794 22120 29040 24986 27104 26298 27576 27398 26490 28228 27396 25068 27442 24046 26164 25558 25252 27836 31194 30616 28354 27088 25710 25206 25878 25450 22440 26490 33520 24120 32284 22978 23926 25308 23528 25650 31896 33446 24196 30340 28104 34546 31166 23984 28424 23960 0 37540 28256 26934 25988 26708 10552 0 30072 25682 33410 23680 26416 25310 25598 25346 27080 23036 27580 23378 24084 24678 23642 24202 24788 32786 30496 24684 24828 32012 23394 28062 24744 29744 26994 24300 28216 25538 38898 24584 35958 29438 28760 26662 29644 25272 27592 26388 28030 25658 26140 43802 27326 32470 36832 27796 32934 29308 30120 46304 30526 29976 35652 28212 28488 28270 25620 35132 30150 29574 35056 27948 29556 26214 27820 29746 28066 32958 2662 30610 44522 33390 25330 29408 30516 31504 33202 42352 26550 33836 29770 38528 33198 37798 18416 27366 30728 32184 42016 32538 31034 32794 32980 35520 31316 32518 4244 41736 29700 Isovalerylcarnitine 343392 350114 14462 13430 12128 11526 25378 21834 41926 44846 27032 29794 37126 36484 40934 38026 28440 29016 62552 60682 15974 20752 13984 13800 8760 13982 31444 27904 12080 11834 12174 14832 54734 50170 17086 16786 40392 41268 15262 11420 12530 12178 18538 26224 11684 13588 17782 20750 11126 8818 10776 8248 13120 13442 44526 42516 19046 17320 24740 24270 13002 14380 11422 11606 14078 14210 10800 9750 16900 18906 27768 28472 25894 26004 12448 12900 5288 4240 19308 18186 41792 41730 9368 10486 15092 16174 13212 9592 12724 37996 10220 9874 11222 4658 20886 21360 33020 29690 17726 20452 26126 24382 23024 11152 30578 31900 20446 22044 36230 36964 11572 12792 28118 28958 14386 17356 15800 14650 14144 10386 11054 11466 12704 12112 9554 11682 13254 14734 18782 17990 24334 25224 23556 26256 10326 9528 16534 16870 34296 27484 26070 25206 12606 14572 5906 5046 15032 47264 16056 13830 20876 20842 9508 9622 11970 9338 10116 9024 13068 13640 6954 7156 3208 3150 4494 4504 10136 8446 22866 19492 11034 11694 12852 12426 12150 13136 L-Acetylcarnitine 47812 53988 82988 82244 71156 74620 199684 168266 179076 163984 235412 239204 125710 160480 132692 101194 126608 189112 145984 192606 115968 121906 92626 110536 69648 61318 91052 96586 80074 52278 103754 148852 202614 198944 172622 134552 123884 107432 121692 115414 123418 102666 145762 159662 71904 42892 108630 93122 58278 55420 36506 51724 105296 110170 100130 91254 110266 114104 98996 117608 136410 137078 97134 85160 93982 99420 106590 106142 74818 73714 111514 109332 68290 79194 130770 127864 56748 51136 155178 143542 235386 182598 138996 120782 96584 116722 79780 78354 73784 71228 86846 86280 85644 81062 82232 84502 183480 164524 135590 131654 126770 155264 160626 156876 111156 102756 118446 93386 177014 201228 58220 64890 135504 138264 141684 186912 151758 159232 145210 202744 36354 36226 85916 84134 56800 50758 79492 87852 126764 129916 97862 139128 105100 115486 111194 139268 121364 133950 106830 147454 111454 96032 58188 70050 37374 23100 34250 35032 66444 69312 37848 42492 68026 70512 55484 62930 76266 63110 19702 17942 61318 53596 37336 47960 9984 8378 80562 87384 95642 112000 125792 117610 78968 76196 83944 82138 L-Alloisoleucine 1128 1516 1944 1878 2812 2842 1112 1354 6192 6940 7090 7760 2506 2840 2838 2118 5268 3944 4784 4860 2870 2592 2830 3100 2416 2512 2732 3058 2022 2092 1336 1260 6618 6758 2780 3006 3472 2252 2534 3864 2092 1628 4208 3198 2200 1892 5218 5394 2814 2848 2900 2174 2216 2360 3596 4238 2782 3068 3546 3464 7554 7082 7782 8670 6628 6138 7816 7596 3786 4326 3358 4432 3798 2954 3340 4086 4304 4360 5236 5284 4168 4588 6962 5954 3636 4620 5756 4680 3808 5282 11086 12958 5292 4758 5566 4260 3850 3318 3294 3284 8132 9772 5996 5512 8448 9064 7122 8870 8844 8844 4004 3604 1518 4744 6610 6812 7086 6124 9676 10942 3218 3326 10160 9052 4720 5550 5576 4908 9276 10850 9392 8718 4688 5104 5830 5844 5368 5576 6026 4420 2842 2520 2596 2682 564 424 1006 1268 1354 1496 1238 1950 4592 4608 1668 1350 2714 1952 1724 1702 2090 2330 1696 2042 762 754 2954 2782 6246 5664 3732 3484 4582 4534 3384 2704 L-Arginine 2248 2776 2034 1896 2282 2468 3598 3906 2790 2948 5396 4046 2752 2630 3130 2900 2228 2386 2578 2622 1626 1514 2172 2628 1738 1814 3178 2734 1682 2056 2458 2060 2162 2206 3212 2896 1990 2266 2616 3180 2648 2788 4612 3892 3544 2974 1748 2290 1612 1514 1728 1356 2022 1562 2990 2628 2826 2520 2674 2704 2018 1858 1410 0 1054 1266 1880 1852 1932 1542 2068 1752 2300 1826 1314 0 1370 1662 2298 2572 2450 2274 1960 1588 1536 1668 1520 2172 1786 1948 1782 1742 1512 1520 1184 1368 1588 2138 1498 1242 1848 2516 1444 2078 0 990 962 956 1860 1870 1068 1060 1576 1656 2326 2292 1064 1872 2150 2278 1702 2118 2052 2422 1904 2318 2448 1482 1702 1648 3110 3350 1998 1798 1524 1608 3200 2586 2504 2524 3540 3618 1824 1266 1356 1366 1792 1510 2098 3030 2544 3038 3122 2464 2044 1906 4188 2660 2028 2170 2348 2252 1494 1510 1396 1834 982 1306 1964 1738 1560 1906 1034 1610 0 1398 L-Aspartyl-L-phenylalanine 1428 1250 1358 1198 894 1084 5136 4816 4186 4518 1882 1932 3428 3748 3898 4360 2518 2444 4394 4262 3660 3964 1300 1120 1056 906 2840 2828 2168 1314 1768 1360 2674 1916 3144 2866 1852 2000 2352 1882 1902 2334 2626 3026 1218 1236 3312 3976 1878 1240 810 578 1488 1952 2976 2668 4180 3850 3378 3764 1230 1196 1818 1872 1474 1586 1566 1600 3452 3576 2586 3238 2118 2238 838 1204 436 488 1328 1664 5600 5378 1034 1218 2856 2220 3080 3704 814 640 1168 1166 1000 1022 4594 3926 4926 5108 1054 904 2014 3004 4574 3410 4792 5218 6180 7498 6316 4686 1550 1286 3018 3368 2308 1770 2016 2150 1428 1292 2140 1944 2322 2788 0 0 956 1344 1932 2214 4542 4174 3096 2392 1646 1462 2012 2016 2632 2146 2590 2868 1454 1370 1678 1832 1370 1498 1090 1516 2708 1890 1950 1768 2310 2306 2058 2108 1024 1132 1422 1546 0 0 1116 1206 952 676 3586 3134 1184 1262 1054 1114 2778 2500 L-Carnitine 31016 36784 41148 43644 34908 33938 41724 40484 84506 71016 84096 83158 51964 55422 61114 49280 50824 54520 58792 65998 33600 40668 49742 50186 42722 45544 44758 41904 37702 32990 56002 60012 54802 55812 53464 53742 50220 47440 32240 36638 44536 46854 49802 49686 31402 24138 33054 32802 27638 27636 31422 31226 43710 46044 42836 37774 30188 29666 42554 41938 68660 69804 49222 51860 58494 59046 60766 58662 26768 26852 37844 35386 30428 29546 58648 58644 49484 51138 66546 65872 54076 45498 44324 45474 50900 54458 42992 47092 48714 49282 59050 58152 51146 49400 44432 39850 68074 66860 74620 77198 52100 58810 57030 53536 44838 49244 36814 37058 59968 65664 44302 45872 77434 78832 60398 63578 62606 55668 86494 94870 35954 37144 36284 35192 52538 55276 60598 61486 72024 63654 43670 49852 49206 46554 51312 53416 86248 79380 46278 47490 49426 47462 38522 37068 38584 32838 52570 54452 50290 48580 23414 23446 51590 62166 35760 37330 90426 76776 34026 30924 33974 33382 38892 41490 26540 26612 49952 45666 43344 47180 34256 34104 56048 52168 56234 51514 L-Fucose 1612 1056 1068 848 0 1070 0 470 616 824 0 0 0 0 862 876 900 1094 0 0 646 1154 970 1180 970 1334 620 1192 690 546 1356 1676 1108 1456 0 618 612 796 0 150 1226 1120 0 0 1112 1132 0 1114 1042 1554 1698 1504 1334 1496 1582 1290 946 958 794 842 0 1100 1380 1362 1442 1206 706 766 818 1528 1360 1390 1718 1554 1290 1438 1488 1528 1096 1558 898 914 962 822 410 0 848 830 524 742 796 818 996 940 0 760 0 968 1466 908 816 950 1362 1202 990 814 654 1138 1302 1062 846 1210 1172 1144 1166 1450 0 754 832 1270 1614 1858 980 1038 1450 1752 778 1060 630 678 1214 1076 880 732 922 1222 1034 822 1682 1254 1430 1448 1734 1128 1518 1946 770 1068 750 1178 1238 1806 834 1828 1166 1752 1330 1244 1542 2408 1338 1896 1544 1798 1166 1346 1948 1622 1734 1338 1708 1318 1714 1946 1536 1870 L-Glutamic acid 3606 3348 3784 3294 2734 2684 3824 4738 2708 2600 3770 3332 4506 4640 4478 4460 3106 2936 3718 4904 3270 4184 5176 4292 2528 2676 4914 4814 6226 5054 4146 4160 4532 4372 5590 5322 5718 5290 3612 3618 3646 4380 3540 3276 4822 3304 2400 2026 3020 2794 2358 2492 2190 2322 2772 2738 3738 3194 2234 2282 2298 1736 1402 1194 1818 1584 3168 2596 1358 1148 1994 1738 1280 1466 1488 2030 1770 1584 1538 1394 2348 1766 1580 1766 1486 1686 2772 2546 1562 1330 1308 1162 964 1326 2136 1668 1446 1192 1612 1760 1468 1590 1224 1278 1510 1648 1818 1766 1182 1800 1308 982 1182 970 1494 2098 2108 1974 2810 2122 1108 1118 1650 1440 1524 1516 3370 2900 1584 1440 1336 2184 1658 1592 2170 2714 3684 3184 2916 2650 3606 3484 2884 2916 3762 3662 4546 4548 4570 4604 4658 4526 3320 2840 3492 4726 5272 5168 2382 2144 2686 2388 3152 3276 3496 3646 2366 2380 2588 2088 2422 2982 1898 2036 2120 2558 L-Histidine 1744 2292 1138 1172 1778 1814 1888 2046 1748 1786 2142 1892 1818 2936 2820 2436 1780 1770 1924 1600 2244 3004 1478 1988 2048 2146 2018 1754 1518 1494 1442 2776 1978 2272 2394 2500 2030 2098 2256 2144 2274 1814 1622 1702 1568 2224 3372 2454 2124 1556 2038 1730 1768 1878 1792 2168 2050 1682 1524 1564 1772 1316 1448 1200 1186 1626 1628 1990 1080 1830 1732 1270 1368 1558 1266 1320 2112 1458 1654 1970 1526 1766 1738 1126 1346 1100 1848 1690 1048 1692 1626 2002 1048 1226 1158 1266 1074 1432 1178 1602 896 1092 1266 1394 1482 1704 1204 1310 1686 1742 1144 746 1322 1056 2328 2066 1120 1280 2072 1884 1106 1336 2218 1440 1282 1506 1010 1514 1884 1818 1736 1460 1004 1188 1082 1130 1962 1672 1640 2630 2106 1956 1734 2108 2532 1856 1750 2074 3470 2292 2452 2232 2426 2074 1910 2348 2420 3034 2400 2086 1656 1550 1796 2062 2698 2618 1420 1134 2196 1430 1896 1574 1994 1460 1242 1470 L-Kynurenine 9196 9986 17494 15806 10666 13396 18088 20618 0 37012 22128 22422 16386 18070 18774 16140 20298 22550 40324 44654 23724 24758 13396 14146 7348 7694 20700 20528 10724 11890 19502 20888 23294 22038 30472 28718 21234 28456 12496 12266 13146 11988 25364 21900 14092 11690 20150 19072 6682 6112 4180 4404 10348 12032 10424 11126 34716 25212 14444 13808 12946 12352 13490 10816 7956 7358 10418 7524 9442 9040 13216 13048 10928 11288 10504 11760 13244 9932 20742 28556 33346 34950 5514 5506 11952 11694 16076 16406 11028 13766 27134 0 432 562 28244 26590 16516 18158 19450 17284 18338 17316 29988 30494 27474 29460 17880 22004 35978 36692 6506 6348 29022 29058 23272 26830 306 15016 12372 13320 7214 6440 25750 21192 7346 8752 7946 9004 16120 18774 46342 47116 21192 21482 21924 21710 22702 20774 12088 12502 11798 12532 11108 11784 8788 7830 20030 18698 9900 11386 11832 11714 10174 11676 5566 7058 18332 15316 6098 6940 8412 9500 4868 5028 5258 5560 8384 7572 16376 14994 14856 10882 6614 7322 20854 23556 L-Leucine 2450 1850 1250 1362 1020 506 4490 4398 1240 1428 1702 1910 1792 2266 2260 1958 978 988 1420 2152 1872 1436 1150 1270 1578 1566 1930 2740 1238 1234 1022 1206 1452 1386 3864 4158 3752 4104 3600 3188 2536 2510 1968 2614 1668 1320 1386 1340 1102 1316 980 966 958 1446 3284 2474 2088 1296 1672 1462 6360 7502 5304 6484 4512 3882 3908 6906 3470 2922 1068 912 5014 6132 5770 4900 6522 5410 4548 4454 14542 13210 4146 3520 6152 6190 2338 2442 5202 4438 4712 0 8652 7888 5678 5030 6464 6450 9812 9376 13778 13952 12846 10448 15906 16734 5128 5576 3566 4796 7758 7620 7800 7240 9196 8850 10644 7712 11380 10640 4756 3998 9586 9370 7266 6962 4872 5200 8848 7806 11386 10414 20364 20256 6864 8204 1996 1958 956 690 1458 1502 694 740 950 1048 898 1124 1818 1870 2222 1664 3396 2890 2018 1618 4840 3604 834 496 1092 2004 932 900 1440 1368 3992 3532 4294 3050 5738 7676 3320 3434 6018 4630 L-Methionine 5160 11520 4962 8032 5276 7912 11658 10968 7838 7712 17198 5958 10640 11402 14074 9848 11696 7134 13060 14960 12380 12010 8136 9494 10660 19718 11610 14368 6540 9936 6002 7706 15824 20190 11080 17280 16390 29176 13610 16374 10792 15704 15936 11258 6828 4100 11582 3404 6780 7242 6054 14488 3964 6362 9136 11570 9108 4500 12908 14868 25172 14190 29588 11016 20470 13816 25496 12236 20444 11346 23626 14424 12522 10700 16484 11542 15366 10028 17252 23232 20790 26750 19826 33178 12176 11434 10402 14412 9612 9842 22794 26256 15642 7714 15848 34944 12900 27198 10712 13608 17978 24648 17698 30854 15686 24438 9356 15394 19070 35248 12162 19182 29412 15816 32136 31606 14540 6476 16390 17946 17198 12420 33064 13058 16638 19082 14142 24770 13758 22830 30354 22766 16782 7702 15242 10304 6122 5240 19430 15094 19078 15292 9886 14708 13264 6906 7390 8102 22266 14214 21494 15212 5384 9858 10202 11248 19092 8252 2468 5326 0 3376 7734 4018 7584 9624 13194 8512 25296 20732 12066 12064 19948 13694 8932 9702 L-Phenylalanine 300126 297118 291376 274894 246418 249612 466098 461636 333160 420596 465540 462082 345892 357162 361826 356868 375736 387684 449724 443112 388030 394142 356650 363844 249676 244924 352916 367148 229634 249692 307812 301564 370534 365208 434310 430398 436148 420484 423270 410408 364556 360716 387358 362588 314270 332888 289918 271106 257868 246928 181990 185492 270996 266916 386482 380904 390150 393412 339354 325458 267126 279494 245226 256512 268976 266052 241456 243996 240694 230742 224216 236000 203594 207090 212252 215146 193562 198996 275772 272374 305362 338768 224006 220488 222496 210718 204352 213568 214688 233758 258136 262544 196420 194258 350378 343898 258870 262652 220222 223274 348978 351588 280016 282330 372722 376662 294284 302746 317982 319662 204610 217566 322722 327420 312992 319666 216514 264310 279686 305378 252128 250408 298014 293994 209902 208560 250310 246142 296202 287564 364092 360164 222726 226778 313308 302228 361250 361146 314400 314736 317136 303212 239842 228916 221246 229278 350678 341684 425688 418980 398414 380910 335036 337474 248634 253324 425874 409894 163182 163818 268546 276830 198764 200286 157754 170612 180682 174106 257228 267226 221096 214436 215804 217736 186942 183294 L-Proline 8182 9866 9856 10404 10956 10280 16590 14376 33010 20546 26416 22104 17542 19032 23918 14674 13074 15592 11940 16266 8194 9360 11060 10946 11702 14816 17388 16268 19660 12482 11042 13922 24024 24352 17298 14528 13808 14784 14842 18760 10678 10204 12640 15132 18546 12310 13610 11016 9192 8870 9128 8718 7436 8108 17966 15328 11778 10860 12862 14382 16258 13576 8080 7446 9132 9084 8654 8362 15488 16012 16778 15860 9694 10522 8474 6976 11564 10144 10614 12508 37748 25610 5926 6048 5040 6056 7472 6074 16158 17760 10436 12036 3700 4802 14450 10544 8148 9868 16180 19248 11218 11824 9880 9852 9300 9020 11030 11536 15974 21320 7242 6690 11032 10044 6806 7884 15280 11310 17810 17650 9084 8478 14774 13606 11760 10990 7992 9062 7970 7686 16972 20650 9702 9286 7616 9276 17662 19562 19460 20482 17480 17622 12478 15114 10664 8018 18734 20072 12042 10562 19234 18236 13312 17142 12188 13570 12652 9902 14876 13084 10334 8646 8528 10338 10582 9046 11544 9966 19400 17856 10072 8290 12250 11756 8886 8796 L-Tryptophan 162310 151276 187940 183064 148506 163120 191882 194152 255652 265818 237362 234402 155114 157228 170096 148218 182578 171616 330858 336330 163902 165162 228388 225990 149260 151262 176518 172056 132078 127944 160118 156290 197106 211426 264716 254324 204102 202632 227508 226100 207926 222376 191364 183700 167396 154734 100792 105828 114486 111616 113152 108898 165648 165006 160966 154606 137920 132760 182808 176286 178886 180920 157766 153148 129966 131148 168620 172220 69176 72926 84972 81908 76480 75000 157088 153608 129892 123534 185944 167832 87720 93352 128532 130910 105634 109702 138944 129910 149782 153022 176808 168722 107414 105136 95254 97428 91236 82782 95670 93438 174566 172316 143930 149270 196816 191314 116924 122440 135048 131366 80260 86040 189742 180740 193488 192728 145012 147514 164348 181250 62368 56676 151880 147900 132974 129614 136336 137998 223260 206936 191736 191718 126004 119100 182006 179466 284068 270492 135084 137064 134746 130590 94318 91432 74254 78492 200300 211588 209682 215204 171558 173246 171808 182742 132314 130188 268744 255972 71290 72244 122124 124618 108814 109238 72078 74694 95486 93462 139402 140728 77064 77504 130854 127512 117264 116784 L-Tyrosine 0 134770 118 164380 900 129984 180120 154858 83224 828 650 652 132100 2324 118646 2700 0 0 0 0 7652 6876 163930 0 1048 154306 1062 1010 88576 145648 0 0 141666 203260 1458 252098 1244 234722 812 1000 1920 193846 193384 119222 109310 1946 122460 850 1040 1296 778 108366 752 115326 0 592 138474 0 1368 177122 139432 806 0 572 298 302 0 0 74724 2962 0 1320 3028 2914 111326 0 97356 1436 750 176686 99556 194184 288 146974 0 0 0 146098 137166 0 179812 140568 126340 296 1196 141630 1488 121708 350 692 1414 152336 902 120522 452 0 1508 147024 0 174020 0 0 202946 0 192528 140094 122462 172254 120274 98868 986 1050 129116 0 1702 1878 0 0 724 0 169260 0 84478 0 1230 832 514 0 146508 0 2166 0 1876 95380 76504 87666 908 970 211618 0 1480 2300 732 185570 1632 524 243134 0 63770 0 938 0 120792 674 74816 86482 84080 0 95804 3912 99258 586 109020 1098 1648 1934 L-Valine 14106 16096 19508 18636 20248 13890 24194 23682 23384 18690 22398 23614 19426 21484 20292 19638 21442 21272 23758 24466 13200 15000 19768 19740 14294 14782 19618 18580 15976 15324 14030 16176 31416 30618 24914 22338 22972 22128 21806 22158 20522 20154 23558 24252 25976 23098 21634 16184 17028 15310 15412 14626 13594 13210 17286 17924 20198 17110 20226 19648 16568 18392 20460 20728 16906 17066 18772 18338 11772 12142 15012 15138 9930 8722 15224 14574 12000 12410 18754 18572 20108 16894 12822 13232 13128 14594 14994 15520 11096 10700 11860 14982 9386 12824 17064 10236 13364 10730 10924 10176 18202 22010 11962 13482 23256 23744 11900 13426 16108 16364 16070 14558 17180 16798 19632 20644 21348 20136 21780 22054 14722 13996 15456 15354 15500 16850 24130 21718 20728 18224 18196 16408 14534 13980 21342 21256 16700 17220 19656 17986 17540 17988 13334 12292 13068 12648 18244 18238 19630 18812 18892 18870 18348 19004 19158 18216 18282 18218 12294 12210 15440 15970 15970 13910 11812 11322 14234 13442 14534 16564 16776 14378 1708 17658 12158 12792 Levoglucosan 2306 3150 3964 4214 7426 6682 2144 1912 2338 1822 2490 2502 1566 1720 1904 1688 2844 3274 2690 3496 1808 2186 2536 2190 1798 2366 1730 2208 5450 4544 4336 4260 5170 5180 4322 3298 2474 2602 4430 4164 3552 3738 3954 4366 3242 3392 2644 2098 2858 3072 2818 2432 2036 2332 2142 2218 3922 3710 2192 3140 2206 2618 3626 3612 2042 2774 2362 2674 3230 2794 4746 5198 2612 2554 3186 2230 3688 2308 2162 2522 2958 2938 1852 1682 1812 2318 1508 1978 2036 2820 1902 2346 1876 2330 2294 1562 2274 2062 2538 2108 5866 5698 2358 2412 2636 2742 3076 2904 2052 2278 2646 2652 2012 2100 1854 1882 2686 2258 2462 2286 2920 3850 2820 2332 2534 2232 4034 4658 2694 2432 2078 2144 2528 3006 5836 6220 2882 2562 4784 4996 2838 2596 3606 3608 3142 2108 3674 3286 2446 2562 2310 3012 2146 2492 4692 5494 2716 2496 1652 1718 4034 3202 2970 2302 3312 3446 4656 3808 2592 2714 4488 3614 8230 8312 2762 2370 N,N-Dimethylformamide 610 954 228 1280 682 1704 1492 1900 1138 758 1622 1092 1804 0 890 916 900 860 0 976 672 916 1194 912 858 1962 814 1074 1332 1212 584 1074 1302 2416 982 2328 1476 2950 888 2084 1908 1072 1894 1368 680 284 1964 846 878 932 564 922 0 880 822 1750 2044 2160 1352 1948 1406 972 1360 788 1564 626 1214 948 2144 968 1542 724 982 1168 1542 472 1062 522 888 1568 2248 2520 660 2142 880 1464 334 1348 992 624 1482 1202 1740 546 1632 2570 0 2538 716 1010 1010 1416 1596 1898 1006 1424 0 2062 1624 3422 564 854 2556 1532 2474 1590 1130 872 1080 1610 1352 862 3038 992 868 1230 1338 1654 0 1242 2270 1808 1762 1054 934 1092 1888 1634 1704 552 1534 1124 806 1748 1590 1070 1006 418 1744 984 1786 1554 316 1404 336 564 2442 696 1226 262 822 262 764 652 732 1192 1182 736 2490 1162 1304 224 1306 606 468 1384 N-Methylhydantoin 618 652 786 572 1554 584 4046 2730 2236 1780 2268 2730 1404 1552 2214 936 1406 2682 1806 1972 1272 1610 1060 1110 544 544 1096 1498 698 1630 1248 1540 1438 1278 1398 1832 1306 1070 1588 1242 1080 432 2462 1974 2244 1672 2032 1378 812 1008 510 564 1260 1164 1890 1408 2498 2470 1176 1604 1096 752 578 790 506 1010 816 966 1512 1078 1350 880 1896 1592 620 672 388 626 1486 1050 4514 3696 626 886 1322 1200 1184 1068 1110 846 1148 1178 1010 1256 2108 2062 2258 2544 854 972 1422 1562 1754 1878 1290 1560 2576 2224 2366 2598 1688 1422 2584 2270 1950 1584 1084 0 1092 824 1310 1138 1832 1162 656 442 748 680 1150 1042 2192 3686 1452 1838 1178 1238 1784 2136 1574 1718 2358 1890 1222 1074 2024 1204 736 1074 1490 1138 1040 1060 1056 1102 618 660 1204 1196 962 878 1464 1220 686 544 870 824 882 952 2318 2086 2176 1762 660 678 1860 2066 N6-Acetyl-L-lysine 1294 1748 2486 1790 1530 1428 4076 2242 2518 3658 3176 2572 2304 2592 2430 2132 2200 2518 3476 4922 1976 2134 2076 3092 972 1214 1570 1548 3190 1994 2002 1992 3608 3056 3974 3410 3356 3802 0 2696 2078 3172 4176 4234 2532 1980 2478 1990 1036 904 874 966 1798 2570 2078 1742 2694 2158 2462 2138 1714 1770 1574 1366 1292 1050 1558 1482 2014 1664 1902 2152 1406 1524 1576 1602 1752 1486 2386 1982 3958 2746 1286 1468 1066 1668 1918 1572 1460 1540 1634 1524 1104 1224 2548 2180 2374 3430 1660 1784 1902 2372 1706 1704 2822 2396 1722 3634 2542 2912 1388 1310 2212 2956 2502 2580 1572 2372 1346 1698 1946 1446 2344 2138 1868 1276 2010 1546 2054 2052 2046 3300 1936 1686 1364 2400 2470 3518 2670 3988 3008 2820 2188 2754 1960 1642 1928 2194 2906 2070 1976 2420 1444 1926 1532 1598 1836 1912 1178 994 3402 2340 1052 1058 962 920 1808 1386 3392 3584 2320 2516 1984 1786 2584 2852 Niacinamide 2510 0 4394 0 3472 4120 0 0 0 2206 2944 2206 2852 4708 0 3160 5084 5156 3450 3184 4072 5036 3290 2926 2612 0 3536 3706 0 3720 4196 3554 4006 0 4952 0 5666 5834 4156 3558 3904 0 2450 0 0 3798 2188 2882 3582 2660 2890 0 7484 6384 3096 3554 3274 3440 2216 2054 2230 2182 2210 3110 3240 2524 3226 4040 3992 4040 3214 4624 3110 2916 0 2638 5492 8864 3688 3852 0 0 3838 0 5060 4246 7804 0 3502 2304 0 3062 0 2992 4122 3286 3912 4898 3044 2330 2246 1560 4944 3764 3960 3826 3084 0 3920 0 1490 1510 4264 3866 0 0 0 0 0 0 5008 4596 0 3010 3516 3772 3226 3566 4846 5642 3914 4700 0 2572 4398 3382 2512 2236 0 3122 4768 4856 3336 0 5164 5470 4404 3524 7356 8136 6564 5576 1562 2100 2648 2452 0 2144 1534 1342 2530 2208 0 1838 0 0 0 3750 0 3506 0 3624 2526 2700 3812 4014 Oxoglutaric acid 938 272 1386 0 1232 0 0 0 0 916 526 1342 0 838 0 1172 1072 1316 1388 1604 608 1266 412 1258 940 428 640 0 244 696 1144 574 0 0 736 0 910 656 854 0 800 334 448 0 0 1144 0 766 876 492 1154 0 1156 0 1126 598 814 1514 816 0 540 1404 596 1354 1660 1966 0 680 0 1462 390 1132 1284 854 0 1146 0 872 1542 0 0 190 2386 0 1238 562 1864 0 354 530 0 758 0 1108 552 334 1202 0 1908 1050 1018 0 1482 0 726 438 1254 464 714 0 928 404 296 694 0 0 0 0 0 0 302 600 360 2424 772 654 996 0 988 442 0 0 0 996 624 620 0 0 664 0 506 1492 606 0 204 0 1612 1466 0 740 0 688 1422 506 1252 1446 0 1478 840 1714 1008 1106 0 1718 384 774 0 504 0 578 614 1258 716 1294 1570 650 Oxypurinol 1130 0 0 40642 0 4122 37954 2784 4928 2750 44956 924 63510 2050 10138 2902 1564 2338 0 0 6904 3878 10658 0 0 30452 20482 20930 2228 4064 888 30050 26678 1396 81636 85422 7176 1058 0 9320 9398 0 9892 3744 0 1078 352 0 19482 19338 2070 260 0 5580 1268 41116 7476 7742 6692 5334 3012 0 4526 0 2436 1098 23666 1432 5188 0 5698 0 2512 3168 0 0 3562 0 10488 0 5906 9778 0 1756 0 9322 774 56162 5158 7486 12680 27654 50270 10152 68400 29834 3634 25360 1254 2110 0 6928 704 8164 1460 41898 2632 13474 1416 7498 0 3526 310 4758 1522 86872 2372 45138 8894 6186 0 4688 86610 752 4084 4060 0 18776 0 10476 4518 7730 47870 6268 53252 59460 6832 7458 1874 0 17272 1406 45226 112004 74300 28628 0 0 23372 0 28794 642 572 6952 0 736 2142 0 3310 1388 0 1708 2388 0 34196 7768 50218 93436 1792 8710 3602 0 3730 0 2982 29462 Paracetamol sulfate 0 0 0 0 4698 5270 0 0 0 186 0 0 0 0 0 0 0 0 90868 87776 93618 92146 0 166 0 0 2594 3616 0 0 0 214 0 318 57918 55100 0 546 0 0 0 0 42738 45032 0 0 31920 35412 0 0 0 0 0 0 0 0 35464 35596 0 0 0 0 0 0 0 0 0 0 59470 58450 308 414 1560 1192 0 0 62222 61304 52888 49450 0 0 0 0 0 0 0 0 1498 1442 40092 41612 0 0 19186 18878 160 0 32964 32888 0 0 5582 4874 596 428 0 0 0 0 750 1044 6538 7420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34316 33950 76056 78098 850 0 0 0 63886 70224 324 0 52764 53048 0 0 0 0 0 0 0 0 0 0 0 0 27382 21252 0 0 0 0 0 0 0 0 0 0 0 0 366 0 Paraxanthine 46690 46234 14876 21330 63492 73520 91112 84006 145072 157030 146674 147692 155440 156604 162558 153934 112160 113352 31828 30060 231218 225124 244834 249250 95382 94954 47442 48802 37734 41288 22316 26852 76868 72800 75840 74684 57546 55328 36072 38542 116400 116366 77326 74900 164204 162150 24542 23564 43778 44016 33528 41280 22070 25966 20216 24136 80878 78946 98726 94628 55384 58714 116258 116844 27154 26702 22544 25508 128494 133030 67468 67624 53424 47676 23886 25516 142004 151876 74258 73788 168388 179754 19160 18532 61626 63394 17316 16492 7404 7264 75348 70736 13122 17870 102198 95398 174556 157332 56346 52658 56394 57114 81112 84404 7332 9004 67356 69548 158464 163526 8060 7734 119826 108326 92830 87492 94746 96960 40538 43260 54954 57850 31136 32906 67880 67902 109194 104354 60598 59590 323708 345722 80542 78004 60078 58918 36934 37556 28674 27720 3948 3374 55968 50386 32628 31708 131110 129694 31708 32910 49404 41868 141340 148348 112126 116762 23178 21340 11278 12168 36878 35586 58790 61934 17278 18698 47016 47354 55660 58598 48888 45940 52024 55304 30998 31626 Phenylacetic acid 748 542 520 924 602 800 734 578 716 972 1146 892 1304 1006 1118 1030 674 626 1580 1280 1100 880 414 612 654 762 690 688 902 656 846 1060 648 478 1040 890 692 686 876 618 0 794 1330 928 698 536 1486 1084 788 1172 868 1070 790 754 2118 1940 1100 1038 904 800 970 1170 598 710 1020 1256 710 538 1356 1918 944 1226 766 612 932 850 730 1086 472 284 1290 1294 2742 1964 2082 2260 600 666 882 574 800 980 834 760 758 768 996 660 414 562 782 1042 966 990 670 620 838 838 550 678 812 742 672 752 644 798 1294 1536 2510 2784 1036 1098 1006 904 580 742 708 716 662 1010 1260 1340 572 480 704 1072 468 498 552 320 520 426 730 836 0 1002 1134 0 558 460 924 1004 1044 1030 724 1398 1130 932 344 818 708 622 452 462 246 476 410 684 1114 946 1324 1172 218 300 1792 1644 Phenylglyoxylic acid 680 0 312 320 0 476 1796 1508 1626 1920 722 698 1448 1296 1972 2010 1570 1156 1042 1530 1348 810 1380 1036 250 368 420 518 2150 1664 426 588 1110 1124 1094 970 1616 1786 358 0 584 390 926 970 0 954 758 892 538 686 0 306 674 496 1898 1256 1036 1296 1068 1626 0 0 308 0 520 528 292 0 1192 1356 5038 5920 1138 744 644 1212 0 0 852 1006 1606 2494 0 0 740 832 1056 516 648 0 0 500 0 412 1554 1352 4714 3396 986 806 486 682 982 992 1282 1600 1280 1760 2420 2580 346 500 2634 3446 2210 2304 1896 1560 1142 1122 824 950 942 832 782 752 1068 722 706 470 2490 1742 518 528 1168 1290 1384 2202 1386 1460 1060 1892 0 480 650 1176 362 272 2728 3302 1148 1240 1014 844 434 392 744 568 0 0 1194 522 0 0 0 210 640 1140 1552 1736 3040 3054 486 506 1944 1620 Pipecolic acid 8288 9060 3130 3190 5972 6060 3568 3320 13202 11322 14648 12194 9210 10606 10660 6776 5986 6644 6084 6144 5732 5612 3396 3408 11192 10728 3864 4716 7246 5428 4570 5730 3424 3292 5230 3012 10044 7234 11220 11490 6872 6044 3662 5584 10582 6850 4884 3618 4824 4370 5940 5912 7288 7562 7986 7360 3270 3498 3560 4964 14458 13214 13350 11972 5638 5530 13826 13278 2684 1426 3534 3516 1570 2064 5198 5000 11054 11230 4498 3576 3714 2856 5288 5796 6148 8014 3474 3374 4464 4680 11724 13140 6796 7160 2878 2956 3700 4718 6736 6882 2734 3592 5250 5508 5388 2702 3144 15148 3416 3346 5562 6132 7638 6770 15256 17640 17220 17242 9052 9548 2102 2132 2962 6114 8176 7808 8262 8454 8564 7448 3970 4932 2118 1612 5362 5642 12222 12734 3986 4016 4742 6324 3886 4666 4194 3428 5962 6644 6172 4776 6014 4904 4510 4360 8720 12424 10398 9728 13838 12366 3674 4544 4914 7634 3306 2718 5116 4884 3650 3278 4106 3406 8794 8220 4162 4356 Pyrrolidonecarboxylic acid 22782 23770 8332 7886 5660 6386 26806 24934 34830 36936 14448 15408 59322 62358 71488 69268 59890 61704 41164 33032 1948 3104 35170 33300 838 648 4930 5250 16094 13760 30458 31430 42712 46122 24994 24628 53210 49320 15776 14198 4580 5006 6302 5348 15838 17606 15826 16106 38482 35458 9998 8226 17892 15854 7780 7670 31234 28086 26672 25298 7194 7352 9724 8408 11568 13058 25188 23450 158412 153274 125056 123796 81214 80440 23406 24148 4350 5130 19876 22460 158800 158050 18836 20340 73614 78514 17842 17594 29694 30712 14000 14370 4740 3994 42224 37388 124970 121762 45818 45030 24600 23888 27580 29060 29530 31160 85808 86614 124680 123954 11038 9792 59594 53826 68270 71876 39072 36772 3618 4200 69144 67812 18528 18024 5464 5680 19210 20324 13876 13128 26252 26146 16062 15976 21570 17434 32162 29810 48610 47556 1206 1060 51396 46874 3340 3330 11894 12414 34988 30568 984 850 18642 18182 5494 4614 564 248 11840 13230 17826 19300 830 1082 5102 5346 15458 15562 59460 63242 47522 42492 13052 12656 60914 55650 Pyruvaldehyde 0 910 1372 0 998 1154 1168 1022 1260 1016 0 0 1122 970 1156 1316 1334 1022 0 980 970 1190 1222 892 1198 1006 968 1192 1032 922 1032 900 1130 1276 1330 1114 0 1194 0 0 1344 1470 1106 0 956 1042 1140 1206 1096 1058 1016 938 1038 1248 1174 988 1204 1000 960 1358 1248 1322 0 0 838 842 1440 1106 1014 0 996 1110 1128 922 1366 1268 976 856 1140 0 1020 1570 1206 1158 1548 1068 908 1122 1160 924 1052 1602 974 862 1214 0 1344 1048 1264 0 950 950 0 1006 0 1060 1058 1260 1198 1170 1162 1306 1008 1034 938 850 1126 922 1134 900 852 0 808 976 0 0 1448 1390 1250 942 0 1032 1084 1094 1138 1040 1654 1010 1148 1316 930 1348 1202 998 0 968 942 926 0 0 978 1100 900 866 1038 1026 902 1048 1176 1134 778 956 1006 1004 1024 964 1230 970 1210 1056 1112 974 1474 946 982 936 Quinaldic acid 1004 1116 0 336 0 512 1150 1710 11834 11404 0 480 2014 2042 2166 1444 2656 2408 6902 6916 1732 1536 932 1092 328 0 2056 2596 2176 1156 1334 1282 1134 1044 0 290 6446 5620 1364 1384 0 618 902 834 582 416 4136 2934 1030 1514 722 790 1152 984 844 874 6054 7402 1064 854 366 0 0 0 0 0 804 0 1548 1254 5612 5610 3526 2454 774 0 478 480 1990 1966 5414 6134 0 0 548 756 1308 950 2470 1976 696 0 0 0 992 750 2106 2046 1606 1234 0 468 942 1396 9148 8760 820 1224 7364 6560 0 0 3760 4836 1242 1162 770 534 0 0 1574 1788 638 884 0 0 0 0 1176 1220 1264 1822 1210 1188 456 574 1380 1268 7624 10226 1570 1570 728 586 0 166 930 1038 668 746 1130 1144 488 272 0 0 758 0 940 484 0 806 0 0 0 0 668 660 2920 2658 1734 1802 1202 974 904 850 Ribothymidine 1346 1166 1826 1736 1822 974 3004 2942 3084 2554 2528 2410 2486 3172 0 3134 2932 2694 2256 2638 2040 3414 1046 844 630 660 1536 1474 1972 1584 1876 2908 0 3458 1506 1398 2616 2728 1242 1570 1660 1392 3272 2732 1014 1142 2892 2420 1592 998 0 0 1612 1300 2868 2012 4296 3328 3502 3176 1666 1636 1196 1176 654 698 1180 1034 5340 5780 2546 2410 4372 4368 820 882 526 462 1430 1642 9144 7810 1682 1240 1458 0 1166 1066 620 836 436 980 628 854 3320 1874 3876 3704 1638 1802 2550 2778 2476 1828 3278 2836 5096 5190 7080 7148 1654 1252 3452 2810 2658 2810 1058 968 1084 946 2212 1970 1622 2118 860 1268 2708 2716 1682 1478 5686 5734 2026 2822 1692 1758 1528 1806 4106 3096 7562 7526 2202 3534 3502 3304 958 956 2666 2778 2960 3532 2494 2484 1674 1358 0 2042 1208 1006 2052 2140 692 760 0 0 948 980 0 2324 5068 4444 0 0 4398 4676 S-Adenosylhomocysteine 0 732 962 0 0 0 1284 1696 814 2826 1140 0 1208 2018 1080 0 0 0 0 0 0 0 1138 0 0 584 0 1148 0 1306 0 818 1146 1394 968 956 858 850 0 792 1206 632 1528 916 0 0 1216 0 572 824 538 0 0 1044 0 1046 1886 2096 1952 1764 916 0 784 0 988 0 700 0 1332 0 1554 0 1942 2266 826 0 596 0 1148 1274 1286 1876 0 616 1156 852 1382 1044 1032 1224 1068 0 738 634 1796 1940 0 1368 1040 838 0 1128 0 1302 0 1616 2976 1444 0 1794 626 852 2334 2652 0 884 0 918 688 556 1276 1284 910 0 760 692 0 776 1940 842 2810 2978 0 1408 1234 1476 1692 1620 1582 0 1746 0 1198 1026 0 0 0 0 214 530 620 754 0 886 0 0 0 0 642 0 0 1370 362 0 0 338 782 610 1064 1344 1378 1432 694 876 0 1132 Salicyluric acid 1286 1264 8872 9464 6670 7344 93916 79846 1312 1138 700 764 38224 38690 39350 38416 67818 67976 58718 62110 2414 2002 6212 6608 17746 19378 860 1366 4470 4528 47136 48492 53984 52110 1442 1740 43500 42192 5406 5892 22828 22452 55532 51008 37144 34218 68536 63376 11030 10188 0 300 52798 52126 36876 39492 100550 96366 46152 43840 1328 960 4122 5476 9460 10224 1808 1960 13858 63212 45730 46574 82910 79958 822 952 664 734 1010 778 127990 135674 2880 3300 17450 18504 25218 24848 6520 6858 18990 21134 262 316 84528 80380 81392 80704 1014 972 432 584 1194 2266 1480 1082 1996 1752 40228 42832 166 0 2778 2110 34632 38198 24432 23332 656 714 34966 36144 33926 29974 2722 2396 4132 4122 14400 13002 28160 3222 630 598 1286 1476 22712 24986 33208 30822 4044 3496 10152 10108 0 1030 4146 4178 10314 9352 30358 27606 6420 6446 7038 8008 14594 16050 702 502 1042 1478 1046 1152 2086 1408 764 728 47800 50912 47236 42568 650 740 60684 58816 Sarcosine 996 1248 1774 2112 2444 2116 1020 1160 2052 1554 1562 2646 840 656 934 862 1142 1494 1766 1792 544 774 1216 1124 730 804 756 730 0 1190 1430 1354 2518 2894 1454 1650 3546 3310 1796 1996 1546 1454 2296 2292 1318 1376 1126 970 896 628 910 748 1534 1526 1254 1114 1534 1038 1146 1206 820 800 990 1004 594 978 972 786 1090 732 926 826 800 878 788 474 2050 1786 652 790 1172 916 1188 1104 566 576 764 666 726 698 600 556 298 630 756 706 1070 956 916 558 1228 1814 720 820 0 674 630 910 892 762 758 714 1052 620 1144 1092 1386 1090 740 710 778 746 852 716 606 970 1004 810 1238 962 1004 1116 624 414 1782 2120 1558 1586 2198 1610 1536 1212 766 1140 960 730 1254 1960 782 746 1056 962 1406 1424 1258 1836 1328 0 422 450 1914 2036 746 776 826 836 0 970 984 796 1078 1014 2500 1474 584 520 Sphinganine 69384 65588 45648 41032 46420 54984 67966 66312 81924 73368 65098 71834 68564 68438 66984 66204 44100 48740 94020 90448 73426 74546 79832 77976 51876 55448 71120 69396 60654 52874 81672 79530 70034 71772 52938 54534 30548 31040 77218 75424 50214 53598 40868 35404 35526 22606 62870 57088 49230 45966 41284 40610 33106 32318 46562 41590 26820 21886 48504 45766 88406 70624 87172 73004 30074 27094 70156 46502 15252 14422 63838 58262 22520 21384 55438 38212 29636 27970 30562 26580 53732 51886 28872 34178 28362 27874 22384 22474 6560 6370 21370 19808 10582 12300 10360 10804 53428 34330 25590 21566 27750 38762 34156 23766 16716 16604 66154 40028 93462 92986 12754 12220 69628 59140 58128 58332 84900 77700 16054 16348 8420 9162 10032 7840 4780 3754 9918 8648 62038 61450 31502 29994 41140 17868 34912 19354 66654 71806 13408 11846 48140 50074 5316 4882 4128 4736 52728 47968 48722 52828 35078 34334 50276 48680 20924 20974 43410 39942 14442 13016 1650 1526 13452 13386 4510 3814 5430 4032 18318 16608 13638 14370 12178 13304 28384 13892 Sphingosine 4944 4728 9028 7452 1838 1772 16758 19158 8602 7572 34754 31074 16352 18596 15722 16796 14390 16712 45564 38016 37082 38528 24664 24702 4048 4662 16048 13498 13464 11944 28774 26824 26726 26698 10388 11950 16788 15110 35878 40198 12700 12814 5846 4078 18176 10378 11060 10796 11818 12274 1550 1580 10508 9154 5222 4840 8120 6752 11158 10298 6662 4624 3214 3498 1850 1588 6252 4380 784 678 4534 4218 718 868 4932 3040 1692 0 0 1650 5188 4878 3984 3226 3516 3060 4582 4200 700 956 2274 1612 876 746 1488 1330 3624 2930 1438 1286 1174 1688 2560 1638 1012 1022 5906 2908 3654 4364 322 392 5554 3744 4344 3600 8552 6886 736 1282 358 464 858 1032 380 432 546 402 6348 5044 2370 3024 1954 1056 2120 1094 11684 12866 922 540 2502 2380 600 694 1040 1608 13428 14248 59970 59364 23058 24268 6678 6974 2256 2378 4438 3788 562 602 360 304 688 750 336 396 358 256 1398 1106 1102 858 940 712 1612 608 Succinylacetone 1064 1294 1522 968 844 666 974 1392 1078 998 986 1140 1146 1006 936 1166 1028 1130 950 1230 0 728 890 874 568 560 1010 954 756 512 794 1202 2236 1652 1352 1526 1188 1050 1162 1006 1848 2056 1302 1652 938 1080 628 730 910 694 704 1306 1264 940 1096 930 0 688 962 1516 586 788 1046 894 1496 1362 718 704 1028 1562 1290 1068 946 734 712 868 882 806 848 1192 1032 906 1476 1074 732 1196 886 776 1120 808 992 1058 620 770 656 482 852 988 738 570 1556 1192 2136 1272 1274 1796 1066 956 1454 1676 1144 1192 1394 1388 1752 1160 1034 1106 1528 1114 0 0 1200 1336 588 562 722 962 1898 1096 1534 1130 968 826 748 1198 1906 1878 1110 1404 676 832 1002 914 590 360 0 0 1978 1974 1186 1726 1152 1244 1354 1130 1230 0 0 0 1502 1244 1172 1182 374 0 920 776 768 992 834 632 0 0 0 0 Theobromine 23680 22046 31818 29652 23580 22416 59102 56260 58866 55878 65542 66606 55558 57216 61260 55370 35788 33252 15974 13832 52938 57350 92070 95994 42746 41620 20736 24388 31646 29342 26834 28936 27618 26324 44600 40086 23040 21724 10988 12534 32096 37684 69870 71026 50248 43220 15890 16622 12188 10578 8490 9368 23402 17380 63958 63600 49036 45740 53890 51018 18546 22030 42810 43380 8890 8442 10126 10218 35768 33720 19708 22240 16324 15984 123372 123918 36180 29244 22864 24836 53422 53508 9008 8542 17330 16398 26398 23798 4160 2960 31596 1700 31194 31262 49754 45284 49300 49276 25276 25092 19784 21304 18902 20822 15542 17348 17792 18296 72554 75632 4536 4704 55256 58180 53454 49648 37016 40114 16676 18326 26360 26094 20524 22446 43136 41850 28022 27636 28334 25660 107800 107864 49434 47890 36694 37104 14092 12384 28292 27862 7468 8656 18304 19354 13626 14596 58622 52448 9462 10386 21904 19724 50738 52486 39152 37162 12696 13154 6704 5546 11052 11992 32466 28884 9310 11926 11950 11318 21748 19298 48002 40160 23688 25634 12092 13502 Thyroxine 1088 1602 850 898 0 0 1206 1424 1780 1504 0 1406 1358 1308 1336 1148 1022 798 1504 1282 902 1138 1342 1556 0 0 1224 1026 824 622 0 766 1068 1212 1420 1312 590 622 2160 1652 848 942 914 830 948 680 840 0 586 588 0 0 0 0 0 0 0 0 1178 1002 1872 1660 1298 1234 534 0 1804 1212 0 0 886 1186 190 0 1074 642 0 0 0 0 752 770 550 0 0 0 0 376 424 0 0 436 0 412 0 0 1044 1058 992 0 0 658 1026 596 0 0 1314 926 1922 1120 0 0 1260 676 1298 1724 2728 2354 500 528 0 0 300 0 0 0 414 0 1366 1778 768 0 474 290 848 354 1408 1294 0 342 532 440 0 0 0 0 1448 1252 1136 1186 0 576 794 0 0 0 974 918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Triethylamine 6096 6398 5464 3930 5836 5356 6298 5320 5030 2994 2482 2184 1888 2082 2400 2056 1738 1912 2480 2232 1690 1270 2534 1284 1686 1344 1114 1230 1236 2148 2076 2986 1064 1376 1290 1830 1732 1496 1680 3312 1000 1052 1896 2646 2296 1836 2026 2254 1034 1058 1204 1500 1396 1448 1414 1034 1392 1222 1270 1218 1606 1322 1224 1116 1246 1154 1078 1600 2172 1738 1496 1562 1572 938 1114 1354 876 1080 1450 1446 1756 2110 1902 1620 1660 1784 2026 1174 1080 1780 1618 1996 2660 1058 2478 1010 2728 1976 1692 1784 1544 1250 1666 2544 1206 854 1272 938 1094 1058 1028 1358 918 592 670 616 0 828 1096 1008 1164 1090 984 1200 1062 2042 1624 1684 1098 1238 1700 1576 1474 808 920 1018 1210 1018 1194 1062 1104 1320 1186 0 0 1402 0 0 0 1600 0 0 0 0 1302 948 1332 0 0 0 0 0 1192 1606 1300 0 0 0 0 0 0 0 0 0 0 0 Trimethylamine 2644 2520 4188 3996 3918 4352 13056 10146 11350 9956 15200 15018 8466 9180 3276 5768 7888 11838 9450 12166 7590 7404 5224 6576 3518 3462 5822 5818 5136 2706 6050 8352 12050 12582 10564 8554 9150 6982 7418 8270 7656 5890 8332 9716 4824 2848 6610 4618 2710 3432 8082 2298 6920 6338 5080 5586 7576 6774 6346 6018 8236 8226 4840 18938 6068 6040 6382 6230 4336 4012 6656 4920 2666 4464 7314 7326 3002 2824 11866 8592 17410 10992 7770 6110 6544 7390 4204 5278 4204 3760 5596 5278 5894 5026 4668 4454 13382 12784 8752 7192 7808 9276 9836 9810 6180 6752 8068 5872 11804 14470 3004 3582 9466 8722 8812 12498 10576 12264 8656 12756 2106 1910 4844 5470 3348 2574 5810 5510 7578 7386 11020 7644 7204 6094 8664 8612 9948 9898 5708 10108 7078 5206 3400 2888 1584 1568 1964 2182 4170 4046 2470 2304 5166 1756 4074 3774 4980 3224 1256 1364 4102 2942 2080 2012 408 696 4562 5128 5364 7076 8304 6330 4424 4092 4856 4266 Trimethylamine N-oxide 2322 2448 2458 2548 1946 1846 18622 15780 18602 12272 6292 6830 16998 15024 22204 15228 14400 16566 8780 10406 15712 17404 3736 3792 6922 8594 7548 7538 3844 3168 2734 3422 27606 28820 8330 5870 24122 27420 5590 6694 4172 4844 7596 7012 7570 4574 13916 10594 11870 8844 3226 2676 4272 4794 5960 6630 32666 28570 10008 13102 4434 4028 1592 1366 1092 932 3576 2544 40530 44376 5966 5314 28142 20564 13714 7632 1430 992 4342 3440 28658 27350 29742 34212 6244 5446 7942 7558 2270 3200 3164 3404 886 1470 17242 14452 32864 30554 10398 7996 4088 3890 12534 11784 21194 24538 21652 19868 25666 29636 7440 8524 22858 19740 13272 19960 16070 13488 2404 1310 15398 20100 12478 0 2208 1662 4920 6424 5096 5774 16816 19182 12246 10518 4252 4452 15130 19304 15034 16094 8540 8418 3380 3070 3394 2606 6740 6962 12958 12544 6376 5864 2928 4658 2132 2532 2378 2098 16066 10368 4852 4722 974 674 2346 2588 5382 5240 13662 14716 12210 12918 1814 1622 15136 15888 Uric acid 361154 266278 375132 148798 229754 205716 73616 22184 59672 374478 307336 387012 257064 291242 83264 305598 400134 421682 209816 213040 336862 275474 240552 287122 203094 80212 256484 240172 67864 203720 371604 287912 316894 23994 227170 78352 88598 50842 223078 183574 148172 35048 211312 72278 80376 324384 179604 273446 301746 307048 279930 199834 265558 227764 339606 319660 252558 273054 241424 203862 219872 318694 289952 333756 276534 308190 303758 368108 211106 231830 248370 305348 290862 291740 141784 332818 121188 255046 291190 213356 52912 174144 298566 149914 342142 309132 272998 215596 253530 293706 231962 261466 192492 320082 247412 205494 306038 212204 317764 299324 340002 280072 295976 241882 339378 285978 315074 223622 321942 202960 344402 321584 86920 126450 267570 114748 35122 125588 20230 65162 307364 315442 201340 407074 237936 226868 380548 343096 367078 359056 167576 199086 219648 366656 285552 279836 251472 230542 174528 0 249636 293532 229188 96920 164476 248352 240754 215706 186310 221534 282878 278536 350026 255274 287064 293170 131476 247736 197588 274584 364264 345928 221878 330292 132532 180954 87514 179256 111194 276280 259810 336726 263254 303998 338218 289824 Xanthosine 0 0 570 346 0 0 1190 1070 566 3248 1542 1872 1452 2460 1756 2498 2798 2122 0 176 2858 2716 0 0 600 188 892 874 0 330 1992 1596 1516 1842 3936 3814 0 0 0 0 0 0 1794 1660 0 0 0 0 1138 1848 0 0 0 0 1422 2472 578 1380 2382 1514 358 0 182 0 996 1482 1250 1400 0 0 0 0 0 0 0 0 0 0 1832 1386 6790 6174 0 0 550 242 1512 1586 0 0 0 0 0 522 3406 1426 4808 5140 2028 1860 758 494 1214 1038 2202 2760 2790 3430 2764 2660 748 692 0 0 2250 3932 0 648 1748 1838 1014 1178 1822 1952 0 0 1612 0 1654 1188 0 338 1430 1550 4990 1352 0 294 0 0 1574 1474 1410 1564 1324 1260 0 0 1284 1352 1432 1682 2146 1502 0 1116 0 310 1954 1488 0 0 0 0 578 402 948 896 0 394 0 0 0 0 2368 3182 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. M meas. Molecular Formula 1,3-Dimethyluric acid 5.83 197.06734 196.06006 C7H8N4O3 1-Methyladenosine 2.38 282.11994 281.11267 C11H15N5O4 2-Pyrrolidinone 2.38 86.0605 85.05323 C4H7NO 3,4,5-Trimethoxycinnamic acid 8.93 239.0902 238.08293 C12H14O5 3,4-Dihydroxybenzaldehyde 10 121.02847 138.0318 C7H6O3 3-Hydroxy-4-methoxycinnamic aicd 5.13 195.06544 194.05817 C10H10O4 3-Hydroxyphenylacetic acid 8.6 153.05481 152.04753 C8H8O3 3-Indolepropionic acid 10.46 190.08663 189.07931 C11H11NO2 3-Methylindole 6.34 132.08078 131.0735 C9H9N 3-Methylxanthine 5.27 167.05655 166.04928 C6H6N4O2 4-Aminophenol 5.42 110.05995 109.05267 C6H7NO 4-Methoxyphenylacetic acid 10.34 167.07051 166.06323 C9H10O3 4-Pyridoxic acid 5.12 184.06061 183.05341 C8H9NO4 5'-Methylthioadenosine 6.16 298.09711 297.08983 C11H15N5O3S 5-Methoxytryptophol 8.15 192.10187 191.09459 C11H13NO2 Acetaldehyde 9.14 45.03375 44.02647 C2H4O Acetaminophen 5.43 152.07034 151.06307 C8H9NO2 Acetone 0.84 59.04939 58.04211 C3H6O Alpha-N-phenylacetyl-L-glutamine 7.42 265.11829 264.11115 C13H16N2O4 Androstanedione 12.43 289.21648 288.2092 C19H28O2 Aniline 5.49 94.06546 93.05818 C6H7N Aspartame 6.79 295.12906 294.12178 C14H18N2O5 Betaine 5.4 118.08621 117.07893 C5H11NO2 Caffeine 7.1 195.08781 194.08054 C8H10N4O2 Choline 1.19 104.10707 103.09979 Citrulline 1.69 176.10354 175.09627 C6H13N3O3 Cortisol 10.08 363.21686 362.20968 C21H30O5 Coumarin 6.76 147.04424 146.03696 C9H6O2 Creatine 1.38 132.07676 131.06949 C4H9N3O2 Creatinine 1.32 114.0661 113.05886 C4H7N3O D-Arginine 1.2 175.11919 174.11191 C6H14N4O2 D-Glutamine 7.42 147.07669 146.06941 C5H10N2O3 D-Limonene 15.51 137.13256 136.12529 C10H16 D-Lysine 0.88 147.113 146.10573 C6H14N2O2 Dehydroascorbic acid 2.46 175.02346 174.01618 C6H6O6 Dihydrothymine 7.42 129.0659 128.05862 C5H8N2O2 Dimethyl sulfone 1.98 95.01634 94.00906 C2H6O2S DL-2-aminooctanoic acid 1.8 160.13339 159.12612 C8H17NO2 Epinephrine 5.39 184.09711 183.08984 C9H13NO3 Glycyl-L-leucine 5.05 189.1238 188.11653 C8H16N2O3 Glycylproline 1.5 173.09246 172.08518 C7H12N2O3 Guaiacol 8.6 125.05973 124.05245 C7H8O2 Hippuric acid 7.54 180.06575 179.05848 C9H9NO3 Homoveratric acid 8.22 197.07987 196.07259 C10H12O4 Hydroxyindoleacetic acid 5.47 192.06579 191.05841 C10H9NO3 Hypoxanthine 2.41 137.04575 136.03846 C5H4N4O Imidazole 2.09 69.04507 68.0378 C3H4N2 Imidazoleacetic acid 1.78 127.05005 126.04277 C5H6N2O2 Indole 6.34 118.06502 117.05775 C8H7N Indole-3-carbinol 5.51 148.07578 147.06851 C9H9NO Indole-3-carboxylic acid 7.88 162.05529 161.04801 C9H7NO2 Indoleacetic acid 9.62 176.07093 175.06366 C10H9NO2 Indoleacrylic acid 6.34 188.07056 187.06342 C11H9NO2 Indolelactic acid 8.81 206.08154 205.07428 C11H11NO3 Inosine 5.18 269.08844 268.08116 C10H12N4O5 Isopropyl alcohol 0.84 43.05447 60.0578 C3H8O Isovalerylcarnitine 6.65 246.17029 245.16301 C12H23NO4 L-Acetylcarnitine 2.14 204.12326 203.11598 C9H17NO4 L-Alloisoleucine 6.48 132.10191 131.09463 C6H13NO2 L-Arginine 1.72 175.11895 174.11167 C6H14N4O2 L-Aspartyl-L-phenylalanine 6.58 281.11342 280.10615 C13H16N2O5 L-Carnitine 1.27 162.11265 161.10538 C7H15NO3 L-Fucose 8.06 165.07593 164.06865 C6H12O5 L-Glutamic acid 1.26 148.06057 147.05329 C5H9NO4 L-Histidine 1.19 156.07699 155.06972 C6H9N3O2 L-Kynurenine 5.47 209.09238 208.08511 C10H12N2O3 L-Leucine 7.52 132.10197 131.0947 C6H13NO2 L-Methionine 2.34 150.05844 149.05116 C5H11NO2S L-Phenylalanine 5.15 166.08648 165.0792 C9H11NO2 L-Proline 1.39 116.07056 115.06414 C5H9NO2 L-Tryptophan 6.34 205.09733 204.09005 C11H12N2O2 L-Tyrosine 2.39 182.08129 181.07402 C9H11NO3 L-Valine 1.85 118.08618 117.07891 C5H11NO2 Levoglucosan 1.31 145.04934 162.05281 C6H10O5 N,N-Dimethylformamide 2.39 74.06048 73.0532 C3H7NO N-Methylhydantoin 2.25 115.05014 114.04286 C4H6N2O2 N6-Acetyl-L-lysine 2.09 189.12379 188.11651 C8H16N2O3 Niacinamide 2.4 123.05523 122.04795 C6H6N2O Oxoglutaric acid 2.49 147.02876 146.02149 C5H6O5 Oxypurinol 2.49 153.04026 152.03298 C5H4N4O2 Paracetamol sulfate 6.24 232.0277 231.02045 C8H9NO5S Paraxanthine 6.39 181.0722 180.06492 C7H8N4O2 Phenylacetic acid 8.52 137.05971 136.05243 C8H8O2 Phenylglyoxylic acid 9.31 151.03914 150.03187 C8H6O3 Pipecolic acid 2.08 130.08627 129.07899 C6H11NO2 Pyrrolidonecarboxylic acid 7.42 130.04984 129.04256 C5H7NO3 Pyruvaldehyde 10.61 73.02884 72.02156 C3H4O2 Quinaldic acid 7.02 174.05528 173.04801 C10H7NO2 Ribothymidine 1.78 259.09281 258.08551 C10H14N2O6 S-Adenosylhomocysteine 2.39 385.12956 384.12229 C14H20N6O5S Salicyluric acid 6.5 196.06073 195.05346 C9H9NO4 Sarcosine 1.32 90.05524 89.04797 C3H7NO2 Sphinganine 11.52 302.30562 301.29834 C18H39NO2 Sphingosine 11.91 282.2795 299.2828 C18H37NO2 Succinylacetone 9.5 159.06541 158.05813 C7H10O4 Theobromine 5.95 181.07223 180.06475 C7H8N4O2 Thyroxine 10.44 777.69438 776.6871 C15H11I4NO4 Triethylamine 21.11 102.12785 101.12057 C6H15N Trimethylamine 2.14 60.08108 59.07381 C3H9N Trimethylamine N-oxide 1.28 76.07611 75.06883 C3H9NO Uric acid 2.39 169.03561 168.02828 C5H4N4O3 Xanthosine 5.46 285.08342 284.07614 C10H12N4O6 METABOLITES_END #END