#METABOLOMICS WORKBENCH MohamedMohsen_20210107_114515 DATATRACK_ID:2386 STUDY_ID:ST001720 ANALYSIS_ID:AN002803 PROJECT_ID:PR001053 VERSION 1 CREATED_ON March 15, 2021, 11:42 am #PROJECT PR:PROJECT_TITLE Non-Invasive Plasma Glycomic and Metabolic Biomarkers of Post-treatment Control PR:PROJECT_TITLE of HIV (update) PR:PROJECT_SUMMARY Non-invasive biomarkers that predict HIV remission after antiretroviral therapy PR:PROJECT_SUMMARY (ART) interruption are urgently needed. Such biomarkers can improve the safety PR:PROJECT_SUMMARY of analytic treatment interruption (ATI) and provide mechanistic insights into PR:PROJECT_SUMMARY the pathways involved in post-ART HIV control. We identified plasma glycomic and PR:PROJECT_SUMMARY metabolic signatures of time-to-viral-rebound and probability-of-viral-rebound PR:PROJECT_SUMMARY using samples from two independent cohorts. These samples include a large number PR:PROJECT_SUMMARY of post-treatment controllers, a rare population demonstrating sustained PR:PROJECT_SUMMARY virologic suppression after ART-cessation. The signatures remained significant PR:PROJECT_SUMMARY after adjusting for key demographic and clinical confounders. We also confirmed PR:PROJECT_SUMMARY a mechanistic link between biomarkers and HIV latency reactivation and myeloid PR:PROJECT_SUMMARY inflammation in vitro. Finally, machine learning algorithms selected sets of PR:PROJECT_SUMMARY biomarkers that predict time-to-viral-rebound with 74-76% capacity and PR:PROJECT_SUMMARY probability-of-viral-rebound with 97.5% capacity. In summary, we fill a major PR:PROJECT_SUMMARY gap in HIV cure research by identifying non-invasive biomarkers, with potential PR:PROJECT_SUMMARY functional significance, that predict duration and probability of viral PR:PROJECT_SUMMARY remission after treatment interruption. PR:INSTITUTE The Wistar Institute PR:LAST_NAME Abdel-Mohsen PR:FIRST_NAME Mohamed PR:ADDRESS 3601 Spruce St, Philadelphia, PA 19104 PR:EMAIL mmohsen@wistar.org PR:PHONE 215-898-6008 #STUDY ST:STUDY_TITLE Metabolomics Analysis of Philadelphia Cohort - Update (part-I) ST:STUDY_TYPE Metabolomics Analysis ST:STUDY_SUMMARY Global metabolomics analysis of Philadelphia cohort ST:INSTITUTE The Wistar Institute ST:LAST_NAME Abdel-Mohsen ST:FIRST_NAME Mohamed ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104 ST:EMAIL mmohsen@wistar.org ST:PHONE 215-898-6008 #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 S-8 1 Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=426; Pre-ATI CD4%=23.7; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=53; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_01.raw SUBJECT_SAMPLE_FACTORS S-14 2 Time to viral rebound (days):28 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=782; Pre-ATI CD4%=46; Post-ATI viral setpoint (copies/ml)=16153; Age (years)=29; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_02.raw SUBJECT_SAMPLE_FACTORS S-20 3 Time to viral rebound (days):28 | Gender:Male | Race:African American Pre-ATI CD4 count (cells/mm3)=708; Pre-ATI CD4%=37.3; Post-ATI viral setpoint (copies/ml)=3961; Age (years)=23; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_03.raw SUBJECT_SAMPLE_FACTORS S-21 4 Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=509; Pre-ATI CD4%=28.3; Post-ATI viral setpoint (copies/ml)=31674; Age (years)=40; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_04.raw SUBJECT_SAMPLE_FACTORS S-25 5 Time to viral rebound (days):70 | Gender:Female | Race:African American Pre-ATI CD4 count (cells/mm3)=886; Pre-ATI CD4%=40.3; Post-ATI viral setpoint (copies/ml)=2693; Age (years)=36; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_05.raw SUBJECT_SAMPLE_FACTORS S-28 6 Time to viral rebound (days):28 | Gender:Male | Race:Hispanic Pre-ATI CD4 count (cells/mm3)=478; Pre-ATI CD4%=47.8; Post-ATI viral setpoint (copies/ml)=274; Age (years)=48; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_06.raw SUBJECT_SAMPLE_FACTORS S-29 7 Time to viral rebound (days):28 | Gender:Male | Race:African American Pre-ATI CD4 count (cells/mm3)=513; Pre-ATI CD4%=15.1; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=45; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_07.raw SUBJECT_SAMPLE_FACTORS S-30 8 Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=602; Pre-ATI CD4%=24.1; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=45; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_08.raw SUBJECT_SAMPLE_FACTORS S-31 9 Time to viral rebound (days):27 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=712; Pre-ATI CD4%=28.5; Post-ATI viral setpoint (copies/ml)=6775; Age (years)=45; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_09.raw SUBJECT_SAMPLE_FACTORS S-32 10 Time to viral rebound (days):35 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=864; Pre-ATI CD4%=37.6; Post-ATI viral setpoint (copies/ml)=21961; Age (years)=41; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_10.raw SUBJECT_SAMPLE_FACTORS S-33 11 Time to viral rebound (days):15 | Gender:Female | Race:African American Pre-ATI CD4 count (cells/mm3)=901; Pre-ATI CD4%=39.2; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=49; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_11.raw SUBJECT_SAMPLE_FACTORS S-35 12 Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=516; Pre-ATI CD4%=21.5; Post-ATI viral setpoint (copies/ml)=7260; Age (years)=51; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_12.raw SUBJECT_SAMPLE_FACTORS S-36 13 Time to viral rebound (days):35 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=517; Pre-ATI CD4%=39.8; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=40; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_13.raw SUBJECT_SAMPLE_FACTORS S-38 14 Time to viral rebound (days):21 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=688; Pre-ATI CD4%=32.8; Post-ATI viral setpoint (copies/ml)=8460; Age (years)=42; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_14.raw SUBJECT_SAMPLE_FACTORS S-41 15 Time to viral rebound (days):28 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=766; Pre-ATI CD4%=36.5; Post-ATI viral setpoint (copies/ml)=21246; Age (years)=54; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_15.raw SUBJECT_SAMPLE_FACTORS S-42 16 Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=734; Pre-ATI CD4%=36.7; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=42; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_16.raw SUBJECT_SAMPLE_FACTORS S-43 17 Time to viral rebound (days):28 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=690; Pre-ATI CD4%=23.8; Post-ATI viral setpoint (copies/ml)=13675; Age (years)=50; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_17.raw SUBJECT_SAMPLE_FACTORS S-44 18 Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=374; Pre-ATI CD4%=18.7; Post-ATI viral setpoint (copies/ml)=81949; Age (years)=44; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_18.raw SUBJECT_SAMPLE_FACTORS S-49 19 Time to viral rebound (days):119 | Gender:Male | Race:African American Pre-ATI CD4 count (cells/mm3)=557; Pre-ATI CD4%=42.9; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=54; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_19.raw SUBJECT_SAMPLE_FACTORS S-51 20 Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=434; Pre-ATI CD4%=36.2; Post-ATI viral setpoint (copies/ml)=1297; Age (years)=53; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_20.raw SUBJECT_SAMPLE_FACTORS S-54 21 Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=832; Pre-ATI CD4%=34.7; Post-ATI viral setpoint (copies/ml)=21456; Age (years)=43; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_21.raw SUBJECT_SAMPLE_FACTORS S-55 22 Time to viral rebound (days):42 | Gender:Male | Race:African American Pre-ATI CD4 count (cells/mm3)=615; Pre-ATI CD4%=32.4; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=38; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_22.raw SUBJECT_SAMPLE_FACTORS S-60 23 Time to viral rebound (days):21 | Gender:Male | Race:Caucasian Pre-ATI CD4 count (cells/mm3)=669; Pre-ATI CD4%=39.4; Post-ATI viral setpoint (copies/ml)=16249; Age (years)=51; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_23.raw SUBJECT_SAMPLE_FACTORS S-62 24 Time to viral rebound (days):42 | Gender:Male | Race:African American Pre-ATI CD4 count (cells/mm3)=720; Pre-ATI CD4%=42.4; Post-ATI viral setpoint (copies/ml)=6423; Age (years)=48; Pre-ATI viral load (copies/ml)=<50; RAW_FILE_NAME=Abdel-Mohsen_24.raw SUBJECT_SAMPLE_FACTORS NA QC-2 Time to viral rebound (days):NA | Gender:NA | Race:NA Pre-ATI CD4 count (cells/mm3)=NA; Pre-ATI CD4%=NA; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=NA; Pre-ATI viral load (copies/ml)=NA; RAW_FILE_NAME=Abdel-Mohsen_QC1-FullMS-2.raw SUBJECT_SAMPLE_FACTORS NA QC-3 Time to viral rebound (days):NA | Gender:NA | Race:NA Pre-ATI CD4 count (cells/mm3)=NA; Pre-ATI CD4%=NA; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=NA; Pre-ATI viral load (copies/ml)=NA; RAW_FILE_NAME=Abdel-Mohsen_QC1-FullMS-3.raw SUBJECT_SAMPLE_FACTORS NA QC-4 Time to viral rebound (days):NA | Gender:NA | Race:NA Pre-ATI CD4 count (cells/mm3)=NA; Pre-ATI CD4%=NA; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=NA; Pre-ATI viral load (copies/ml)=NA; RAW_FILE_NAME=Abdel-Mohsen_QC1-FullMS-4.raw SUBJECT_SAMPLE_FACTORS NA QC-5 Time to viral rebound (days):NA | Gender:NA | Race:NA Pre-ATI CD4 count (cells/mm3)=NA; Pre-ATI CD4%=NA; Post-ATI viral setpoint (copies/ml)=NA; Age (years)=NA; Pre-ATI viral load (copies/ml)=NA; RAW_FILE_NAME=Abdel-Mohsen_QC1-FullMS-5.raw #COLLECTION CO:COLLECTION_SUMMARY Analyses were performed from banked plasma samples of two different cohorts that CO:COLLECTION_SUMMARY underwent analytical treatment interruption (ATI): (1) Philadelphia Cohort and CO:COLLECTION_SUMMARY (2) ACTG cohort. In the Philadelphia cohort, HIV+ individuals on suppressive ART CO:COLLECTION_SUMMARY underwent an open-ended ATI without concurrent immunomodulatory agents. The ACTG CO:COLLECTION_SUMMARY cohort combined 74 HIV-infected ART-suppressed participants who underwent ATI CO:COLLECTION_SUMMARY from six ACTG ATI studies (ACTG 371,28 A5024,29 A5068,30 A5170,31 A5187,32 and CO:COLLECTION_SUMMARY A519733). 27 of these 74 individuals exhibited a PTC phenotype post-ATI, i.e. CO:COLLECTION_SUMMARY these individuals remained off ART for ≥24 weeks post-treatment interruption, CO:COLLECTION_SUMMARY sustained virologic control for at least 24 weeks, maintained viral load (VL) CO:COLLECTION_SUMMARY ≤400 copies for at least 2/3 of time points, had plasma drug level testing CO:COLLECTION_SUMMARY performed, and had no evidence of spontaneous control pre-ART. The remaining 47 CO:COLLECTION_SUMMARY cohort members were non-controllers (NCs) who exhibited virologic rebound before CO:COLLECTION_SUMMARY meeting PTC criteria. These two groups were matched for gender, age, % treated CO:COLLECTION_SUMMARY at the early stage of HIV infection, ART duration, pre-ATI CD4 count, and CO:COLLECTION_SUMMARY ethnicity. All analyses were performed on samples collected immediately before CO:COLLECTION_SUMMARY ATI in both cohorts. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, polar metabolites were extracted from 50 µl plasma samples with 500 SP:SAMPLEPREP_SUMMARY µl ice-cold 80% methanol, and deproteinated supernatants were stored at -80 °C SP:SAMPLEPREP_SUMMARY prior to analysis. A quality control (QC) sample was generated by pooling equal SP:SAMPLEPREP_SUMMARY volumes of all samples after extraction. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Hydrophilic interaction liquid chromatography (HILIC) was performed at 0.2 CH:CHROMATOGRAPHY_SUMMARY ml/min on a ZIC-pHILIC column (2.1 mm × 150 mm, EMD Millipore) at 45 °C. CH:CHROMATOGRAPHY_SUMMARY Solvent A was 20 mM ammonium carbonate, 0.1% ammonium hydroxide, pH 9.2, and CH:CHROMATOGRAPHY_SUMMARY solvent B was acetonitrile. The gradient was 85% B for 2 min, 85% B to 20% B CH:CHROMATOGRAPHY_SUMMARY over 15 min, 20% B to 85% B over 0.1 min, and 85% B for 8.9 min. The autosampler CH:CHROMATOGRAPHY_SUMMARY was held at 4 °C. For each analysis, 4 µl of sample was injected. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The following parameters were used for the MS analysis: sheath gas flow rate, MS:MS_COMMENTS 40; auxiliary gas flow rate, 10; sweep gas flow rate, 1; auxiliary gas heater MS:MS_COMMENTS temperature, 350 °C; spray voltage, 3.5 kV for positive mode and 3.2 kV for MS:MS_COMMENTS negative mode; capillary temperature, 325 °C; and funnel RF level, 40. All MS:MS_COMMENTS samples were analyzed by full MS with polarity switching. The QC sample was MS:MS_COMMENTS analyzed at the start of the sample sequence and after every 8-14 samples. The MS:MS_COMMENTS QC sample was also analyzed by data-dependent MS/MS with separate runs for MS:MS_COMMENTS positive and negative ion modes. Full MS scans were acquired at 120,000 MS:MS_COMMENTS resolution with a scan range of 65 -975 m/z. Data-dependent MS/MS scans were MS:MS_COMMENTS acquired for the top 10 highest intensity ions at 15,000 resolution with an MS:MS_COMMENTS isolation width of 1.0 m/z and stepped normalized collision energy of 20-40-60. MS:MS_COMMENTS Data analysis was performed using Compound Discoverer 3.1 (ThermoFisher MS:MS_COMMENTS Scientific) with separate analyses for positive and negative polarities. MS:MS_COMMENTS Retention time alignment used the adaptative curve model with 0.3 min maximum MS:MS_COMMENTS shift, 5 ppm mass tolerance, and 3 S/N threshold. Peak detection required less MS:MS_COMMENTS than 5 ppm mass error for extracted ion chromatograms with a 50,000 minimum peak MS:MS_COMMENTS intensity. [M+H]+1 and [M-H]-1 were set as base ions with consideration for MS:MS_COMMENTS other adducts. Peaks were required to have a width at half height less than 0.5 MS:MS_COMMENTS min and a minimum of 5 scans. Components that had only a monoisotopic peak and MS:MS_COMMENTS no further isotopes were not considered. The maximum element count for isotope MS:MS_COMMENTS pattern modeling was C90H190N10Na2O15P3S5. Compounds were grouped across samples MS:MS_COMMENTS with 5 ppm mass error and 0.3 min retention time shift. Peaks not detected MS:MS_COMMENTS initially in a given sample were determined using the fill gaps algorithm with 5 MS:MS_COMMENTS ppm mass error and 1.5 S/N threshold with real peak detection. The gap function MS:MS_COMMENTS uses a priority system to determine missing values: 1) matching detected ions MS:MS_COMMENTS based on expected m/z and retention time regardless of adduct assignment, 2) MS:MS_COMMENTS re-detecting peaks at lower thresholds, 3) simulating peaks based on expected MS:MS_COMMENTS m/z, and 4) imputing spectrum noise based on detection limit values. Compound MS:MS_COMMENTS quantifications were corrected for instrument drift by QC areas using the cubic MS:MS_COMMENTS spline regression model. Each compound was required to be detected in at least MS:MS_COMMENTS 40% of QC runs with an RSD less than 50%. Metabolites were identified by MS:MS_COMMENTS accurate mass (5 ppm mass error) and retention time (0.5 min shift) using a MS:MS_COMMENTS database generated from pure standards or by accurate mass and MS2 spectra using MS:MS_COMMENTS the mzCloud spectral database (mzCloud.org), specifically the ‘Endogenous MS:MS_COMMENTS Metabolites’ and ‘Steroids/Vitamins/Hormones’ compound classes, and MS:MS_COMMENTS selecting the best matches with HighChem HighRes identity search match factors MS:MS_COMMENTS of 50 or greater. Results were manually processed to remove entries with MS:MS_COMMENTS apparent peak mis-integrations and correct commonly misannotated metabolites. MS:MS_COMMENTS Positive and negative data sets of identified compounds were merged, and the MS:MS_COMMENTS preferred polarity was selected for compounds identified in both polarities. MS:MS_COMMENTS Compound quantifications were normalized per volume plasma injected, which was MS:MS_COMMENTS equivalent for all samples. Values from the ACTG study were further normalized MS:MS_COMMENTS to the summed area of identified metabolites in each sample. For compounds MS:MS_COMMENTS identified multiple times at different retention times, a single entry was MS:MS_COMMENTS selected with priority given to standards database matches followed by greater MS:MS_COMMENTS mzCloud match factors and peak areas. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 QC-2 QC-3 QC-4 QC-5 Factors Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Time to viral rebound (days):28 | Gender:Male | Race:Caucasian Time to viral rebound (days):28 | Gender:Male | Race:African American Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Time to viral rebound (days):70 | Gender:Female | Race:African American Time to viral rebound (days):28 | Gender:Male | Race:Hispanic Time to viral rebound (days):28 | Gender:Male | Race:African American Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Time to viral rebound (days):27 | Gender:Male | Race:Caucasian Time to viral rebound (days):35 | Gender:Male | Race:Caucasian Time to viral rebound (days):15 | Gender:Female | Race:African American Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Time to viral rebound (days):35 | Gender:Male | Race:Caucasian Time to viral rebound (days):21 | Gender:Male | Race:Caucasian Time to viral rebound (days):28 | Gender:Male | Race:Caucasian Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Time to viral rebound (days):28 | Gender:Male | Race:Caucasian Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Time to viral rebound (days):119 | Gender:Male | Race:African American Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Time to viral rebound (days):14 | Gender:Male | Race:Caucasian Time to viral rebound (days):42 | Gender:Male | Race:African American Time to viral rebound (days):21 | Gender:Male | Race:Caucasian Time to viral rebound (days):42 | Gender:Male | Race:African American Time to viral rebound (days):NA | Gender:NA | Race:NA Time to viral rebound (days):NA | Gender:NA | Race:NA Time to viral rebound (days):NA | Gender:NA | Race:NA Time to viral rebound (days):NA | Gender:NA | Race:NA (5Z)-3-aminonon-5-enoic acid 3365802.915 5076475.183 4581316.778 4480170.646 4429824.359 3303949.715 5304095.247 1754263046 5654583.367 3247539.224 7094001.632 5271393.938 5521317.958 6562442.187 1809476227 7338508.024 7306082.393 6886594.477 2051319199 7853667.249 6965925.359 7460330.133 7258541.525 3521927177 429666166.3 455699076.8 346076886.8 480185748.4 1,5-Anhydro-D-glucitol 330777426.9 334893512.8 257223469.4 229738051.9 368761081.3 238554391.1 399959102.7 153435387.9 254843159 203939435.6 234885117.1 196430558.5 408956287.9 258644973.5 270213242.9 230907277.1 353497559.8 337958849.5 292164353.2 315255397.3 207312165.6 298289776.2 146956161.5 356123689 286442326.9 279389275.4 302417017 278821606 16-Hydroxyhexadecanoic acid 367641733.6 386175955.4 394388376 248905626.8 182272919.3 38112837.33 191543070.7 261079177.8 163793424 147612293.2 113087486.7 176375806.1 491645228.9 216009735 192690125.6 171689859.7 154553911.8 213126556.1 392607837.9 76211576.63 68902877.37 123953548.2 97010236.33 89997170.8 191495643.7 200296586.9 188724920.2 195396529.3 1-Methylhistidine 649127711.8 708097466.5 486560265.3 442079997.4 330160817.7 563679789.1 394588595.8 313706186.6 323327325.6 406442747.6 281747582.2 525409945 286158785.9 411935985.6 523635958.1 291765985.8 453901205.5 427780002.9 276522525.5 520125229.8 517703149.2 406724921 526205147.7 408789654.8 316457273 467498351.8 392223795 353372977.2 1-Methylnicotinamide 102682547.2 34937238.82 7827865.739 11812935.96 6747701.06 88552978.73 6680400.981 10398619.86 10523941.02 7991456.565 133372251.1 20126801.76 30677012.11 8452981.445 14399372.01 3678645.724 6755455.389 98095886.42 18062434.78 18302089.7 228684254 36263358.42 13474087.94 5050499.284 33673269.22 38015019.69 34348026.86 34807028.13 2,4-Dihydroxybenzoic acid 10456426.08 3756036.501 1225025.303 3949802.456 315915.1717 9972611.509 626659.8524 897266.8617 4276312.246 4332345.535 1457789.641 2885203.384 8317107.719 5758336.994 1158254.778 1894239.82 445598.8659 12468970.41 12536450.95 9649987.466 6462525.245 4104281.81 1546627.907 2136842.338 4931516.08 3286668.003 3534019.245 5357549.529 2-Furoylglycine 529347.7631 239817.6724 518455.994 10734623.86 694253.6408 1290546.82 2904159.597 171369.5901 755250.7331 99298.05196 3326099.193 505910.5575 39651812.48 19091470.26 124232.9216 17664825.39 8420744.705 8707629.696 617132.9016 605321.2366 278194.3415 342605.7508 1310249.645 2847845.063 2880204.236 3816689.026 4005969.749 2609646.122 2-Hydroxy-3-methylbutyric acid 44022683.51 53832474.75 25642068.28 150624171.3 81198947.85 42759028.89 129432976.9 74166617.07 35582532.62 51718622.03 34329466.88 55969298.84 213677872.7 75133516.09 18624945.64 312879451.9 21250140.06 45468630.22 133864086.6 103671587.4 46114953.62 88732241.63 47175170.56 49113979.69 66652422.76 99149639.18 70896149 75052134.93 2-Hydroxy-3-methylbutyric acid_2 10793611.55 13443894.37 11624116.71 27472113.01 17534242.61 8173868.305 20088768.33 13163385.74 7133096.772 9182923.028 6191594.722 10241747.44 31982827.58 18922502.02 6071244.863 47724339.47 7054016.069 7298196.201 22899378.5 14496650.5 7236642.48 9283327.574 23270659.94 10173490 16601170.21 16035634.83 15096065.4 16782715.38 2-Hydroxybenzothiazole 22732016.66 55090958.34 36395730.16 35991910.17 34475359.9 67288346.41 22517311.24 33193814.13 37813649.15 78216763.17 83544418.3 16082585.54 49902524.62 42489182.86 39832499.15 27170019.2 52541302 47155728.95 30875551.4 23830165.01 30255468.93 27327453.31 64489161.67 72470052.45 56036426.63 57378331.76 66063987.58 53107042.53 2-Hydroxycinnamic acid 2012023492 901912673.2 1174990699 1430012328 1768429526 1554433131 1897521602 2267930857 1631983420 1826115336 1424403777 1656415913 1428076722 1462539333 1079115603 1543570586 1313106824 1834260052 3044058078 1717895024 1927472738 1808017461 1280789136 848964428.2 1429081926 1656730443 1567958468 1462057402 2-Hydroxyhippuric acid 483135.4785 2277458.524 617041.1387 823477.2731 949707.2608 1427440.121 930860.9596 945323.4037 348585.2378 1573566.102 970705.1239 3186005.845 8978422.614 1022586.388 517060.2596 603615.185 1015719.233 863758.1793 879497.7347 888801.8797 2552724.82 11978465.35 250455364.8 4252115.82 26322465.24 23216704.01 24730316.05 26075725.76 2-Oxindole 51301852.53 15441481.45 14747780.37 46843854.3 3971083.42 30868390.7 6777044.868 6377343.83 14605798.5 15780845.58 11114090.89 10350729.82 12057692.49 20494853.71 19941934.27 12405706.87 7867888.198 85380099.18 4295982.992 27155169.86 45216818.03 16014490.54 47383244.67 11785056.82 22872874.65 19759209.96 23007524.96 21744587.18 2-Phenylphenol 881376.4296 871662.6637 720650.1929 601916.6964 640628.3407 572513.3996 510582.5553 202467402.7 633338.2877 537297.4836 434824.3268 459263.3674 591493.2161 461781.1416 490696.8556 411163.4723 459481.9952 524755.0273 651836.2512 376358.4138 469662.2462 470701.9094 393279.9831 349894.2736 6031669.301 7122078.995 5119905.527 6648614.121 3-Furoic acid 2673959805 2919655586 2591481600 2943842463 2875390089 3328235130 2632742431 2527339993 2723296876 2427806021 2418262645 2762080501 2607841707 2753492440 2598231301 2361950005 3201839570 2302808697 2464332970 2546288490 2879676373 2556256059 2539592428 2334595863 2508493451 2580665475 2750563138 2459027768 3-Hydroxyanthranilic acid 81058181.09 14167429.59 3623253.115 3985028.613 16262993.09 20051639.02 13979172 3263888.758 14268487.75 6959953.4 97912711.44 22647669.51 6234124.307 12458204.51 4973110.271 3338408.423 16100205 79125781.41 8322487.812 25231478.06 62705178.36 11250776.06 14730685.2 3536738.577 21611828.2 22036055.14 21975565.03 21607648.87 3-Hydroxybutyric acid 200593401.4 1037516995 95807917.24 49053296.34 134233861.4 54983578.03 27448482.03 145449018.5 51926981.08 81224502.27 20418820 101614541 71537049.99 53713552.47 313797040.7 42518146.97 74144180.58 35036710.44 90926403.16 102173741.4 30999891.33 114815235.3 44385727.91 22666290.14 111119577.8 96587832.83 108346971.1 111857207.6 3-Indoxyl sulphate 387694930.1 112748889.8 111163102.6 325871477 37505151.21 181999284.7 72648132.16 51244353.24 154140719 125478352.9 126342013.2 81403461.42 130486698.7 158562213.8 124286585.3 81124875.68 86102705.92 493012147 52365519.3 192974313.5 341229709.7 202986240.6 424952165.5 97672070.52 197846148.4 166948546.1 193205014.5 189362047.2 3-Methylcrotonylglycine 2179302.683 7586386.245 1310356.984 1557945.961 719347.1619 3373205.3 1248050.015 1059481.451 77406215.36 3528748.457 2188156.934 201711452.1 1905380.566 2362863.75 1153408.882 2304238.277 2362053.453 2850955.469 1041056.542 32867368.21 850453.2794 3307689.492 6779948.791 1016681.861 12785676.01 12791054.05 14995538.04 12055252.31 3-Methylhistidine 555454558.4 420882194.6 110408626.2 557129540.1 893751664.8 2519813551 470874344.6 1079342316 894468028.2 261456680 913531733.3 1024135963 646271586.4 419244866.7 229051916.5 846446457.8 347339474.2 1663989487 524087686.8 2150542198 781909760.9 736427872.9 3095418578 219739136 1123807280 941992948.1 1065946547 1084252751 3-methylphenylacetic acid 5764089.324 4492897.49 2760195.874 5196825.967 2772532.56 5612044.904 17365842.49 3227357.74 4743309.189 3602831.921 3916414.83 4887008.854 4510189.836 9993365.947 2818348.886 4863353.66 5202477.346 10653386.9 5052135.78 8755191.225 4042418.047 6238036.72 3231234.591 2890823.155 4948595.819 6503350.575 5164163.842 5430236.439 3-Pyridinol 1222259.768 10998012.81 4009065.262 5561192.879 1686946.657 1818025.203 6608436.944 1448968.851 2505182.029 850685.4114 6794638.129 1316242.734 26377211.96 15552025.17 15969724.39 11478107.95 12664293.59 86559200.7 2734153.025 1165667.665 944348.7706 1636521.478 1008057.454 8670695.129 7437546.231 6577617.698 8196713.269 6892824.58 4-Ethylphenol 1408038.049 1513088.496 1252520.249 1443340.46 1816282.161 1443114.932 1130827.129 1220761.053 893391.9025 1384281.875 1313149.12 29381678.14 1436627.228 1015523.83 1064296.839 7692416.247 1228684.212 1125486.504 1335828.136 896622.5381 749043.756 1314094.023 941919.3653 1006247.696 3544030.907 2206348.811 2819573.156 3185096.351 4-Hydroxybenzaldehyde 138927464.8 57795736.17 74936889.27 96310418.09 114629370.9 100754166.8 133512828.1 152028179.7 107199112.6 133006051.9 101628895.1 116999246.2 102306350.8 147051688.2 71553293.14 108236532.9 87231708.57 162324271.8 212348137.6 123824247.6 141727574.9 142990689.3 91017994.11 57038554.57 97676701.59 116986256.7 99224474.08 103593313 4-Hydroxybutyric acid (GHB) 4210260.311 7887158.845 5186932.829 5894852.62 8162086.133 5764675.212 3783880.563 14000862.06 2989341.749 4819591.167 2526678.778 5872265.356 3934603.25 5846707.755 2858282.624 4310800.485 4185228.802 2453067.515 6301779.893 7808174.531 3921183.56 3618126.752 3784394.379 2285405.958 5562633.498 4942146.759 5147793.157 5471048.696 4-Hydroxyproline 367684439.8 819200717.8 671973340.6 701241462.6 342852546.9 364718374.4 375502085.5 383363832 524833867.4 402443300.1 997444182.5 589828903 480207516.5 244756160.3 778100173.8 641408850.6 420431562.5 919758381 548157942.1 357954002.3 502187859.6 825195901.3 400620338.3 1073506577 572150305.5 612946639.6 466987908.4 626105410.4 4-Pyridoxic acid 14978166.35 20422226.97 3121757.143 4484408.037 9529358.272 5388193.945 4130890.945 3011421.112 7877609.096 9432491.73 60692775.96 18624042.69 3955363.483 7816524.544 5286466.637 3513148.861 5161978.584 3832377.358 3177781.675 12066011.91 164354820.3 3239077.128 6737376.694 3477224.181 12823513.58 10712985.92 13342573.1 11952174.53 5-Hydroxyindole-3-acetic acid 138843922.2 31197508.57 30063608.98 53444414.28 43572184.32 51696108.59 46551997.92 39065745.26 45911930.74 74319550.27 19919177.41 66933944.64 57525091.43 49776568.85 20016621.36 45811876.17 150421323.3 64582710.75 56179284.29 44265606.79 53546402.24 53309535.35 73201227.95 42683794.43 53438650.73 52193409.91 62742749.58 49280968.66 6-Methylquinoline 59286550.38 35221578.56 35724192.01 37420464.11 43543716.42 38824503.86 41600156.78 43915989.61 45622993.34 47541844.69 33162906.95 43769092.18 43104525.09 43025562.31 34607282.79 40038761.15 37513136.49 32838724.02 39680440.67 43052915.04 49437864.23 26037389.12 31449712.26 18984243.09 40299408.77 38574134.61 43114762.3 38875060.84 7-Methylxanthine 10087596.92 10442542.03 10150601.26 8268539.024 2038107.755 3916896.917 9929983.844 941976.6546 9216718.743 10997091.03 9350394.499 14440289.41 14703147.7 14047893.66 6657105.166 17409075.03 45205934.8 11719486.36 2099007.879 545025.037 843336.9528 3570549.796 9213070.96 6431699.861 8887386.561 9955807.162 9092069.633 9260148.253 8,11,14-Eicosatrienoic acid 13322949.68 12694829.48 15667427.16 13390733.65 23710744.48 5405966.091 6836408.142 22554545.67 12449335.45 13049410.09 9637278.186 25461443.54 30146117.57 29814404.83 11059926.83 15649837.64 15286984.07 11463898.34 23145016.08 16729993.88 9466956.422 12947151.9 17165080.29 4763571.092 13012264.35 16511153.03 16383296.98 12482662.9 8-Hydroxyquinoline 116609410.4 70803748.4 80521239.05 61222593.36 81938426.22 73535785.3 79482962.87 80133203.74 78930126.9 87330638.71 66869117.07 82734530.51 83549382.73 86678632.02 65985136.83 78132079.21 73787547.18 66447166.47 78858135.79 86609717.33 96183835.32 50200571.08 63967027.74 36512288.41 76163020.46 74315635.76 76955972.38 75278922.76 Adrenic acid 7803332.842 9467191.337 8435256.224 12365628.19 8590545.869 2446779.319 2400182.685 6405932.275 3482738.87 2935081.71 5208283.519 4912233.927 12211314.84 5546847.403 3203221.432 4941743.39 5548664.822 2825922.446 9013857.868 3752455.556 1365351.012 2039230.325 3408257.696 2360583.557 5201860.481 5264373.308 5275191.491 5201214.784 Alpha-Linolenic acid 53402352.12 77156909.64 57661883.38 182803268.3 60540494.78 40489657.31 55237492.1 14815885.32 51645225.29 89877034.56 81849183.93 60832591.36 52370459.22 80263934.45 88750978.28 87126171.73 44124177.33 77766044.78 55397229.95 96454331.51 46219135.78 69989477.36 34836936.2 62056258.86 77570138.63 70656406.92 81269629.35 74026058.42 Aminoadipic acid 12295633.89 11010738.93 8119348.341 11181603.63 23271376.46 15522612.42 16463474.46 17688492.77 14331598.4 13955182.52 7004430.291 25881763.55 13741055.87 17631094.23 10240698.06 11733924.84 17311874.43 20070500.18 13250440.93 46112897.88 12273877.96 30171099.53 21502885.32 14551522.29 13989556.29 17583275.58 16902000.4 13880263.59 Arachidonic acid 70344258.6 60313162.12 69679055.85 84296535.08 71481801.08 42556073.8 31179078.4 82506013.93 57110511.55 46718379.35 43361589.98 78773636.94 69968446.35 78367728.28 23969800.52 39527507.12 53490074.97 33914396.01 70842396.42 52289926.26 25806338.56 34505651.57 55500479.28 13609459.13 51086190.66 52751372.82 50372422.45 51882927.08 Ascorbic acid 139140868.8 3606395.231 2310410.939 100970268.1 3893682.713 96924070.68 1694295.402 83124979.64 196542657.8 18161443.06 5874117.141 35556062.98 148894692.5 120132149.6 83692731.11 6069972.699 361276382.2 4491538.959 2706076.373 234530319.7 42206041.73 112070299.2 80408209.37 3669995.42 74620853.5 70171426.25 70843865.37 74563578.85 Betaine 6819310869 5594148886 8303350567 6397381990 5623671514 6688269667 2669180039 6118035488 7115860042 9133498917 6997336263 7662329714 10018584855 5565270354 8026700253 4413966777 8043387649 7991852478 15988072312 5911781589 10546580326 7514567376 11127745722 8413052298 6645990475 7418664397 7641691196 6449662640 Bilirubin 91484173.28 8969706.453 4303715.415 11587768.68 2113885.746 11513899.07 5062655.432 17550128.76 5576987.911 4427610.649 10981252.62 8529298.327 12111655.89 7996841.198 4880192.62 6807568.139 3514850.941 16339246.53 14539774.43 11249178.04 9065398.223 13773551.78 10626916.83 3303179.253 25108834.57 14669192.92 20269920.79 26844598.05 Caffeine 11567352.38 25112168.87 4351703.945 231945216 17661159.45 57311182.92 711062850.5 219520194.7 167172354.5 130410860 188595616.8 136602743.7 513909548.1 858378678.2 230816000.4 1004194403 434151007.9 265390822.2 128282187.7 35710181.65 3840514.971 396946975.8 302979504.9 325336259.9 170282143.5 342875398.9 198230035.9 214656589.7 Capric acid 29486627.91 33248414.22 24159766.61 19514682.96 9729127.594 21106095.71 14633271.51 22117220.82 40380113.95 9920978.773 9139067.94 24075930.57 13597283.02 6737541.255 19667493.88 18363517.49 12524033.01 20313839.29 22035802.25 1712498.511 7947669.497 5046479.445 5248239.219 4799894.59 15051072 20101683.13 11838663.15 17759818.78 Choline 1434029608 747725006.7 968384944.3 1524806492 1087661557 1257821602 1150364464 975654209.2 1010554355 1154840099 859084970.8 1204388518 1114933306 954892849.3 1084301702 1128946294 999228109.5 922070518.3 1090335726 1046029671 1663342719 1059674655 943972966.3 762247912.2 1048871932 1120081372 1041449482 1075719288 cis-Aconitic acid 807658204.5 803995087.8 720907267.4 543178565.1 1024890833 432137499.6 1299388528 457496379.6 769875869 538252409.3 742772866.1 828382781 1095113231 901536724.6 990472714.5 1014263755 937816492.5 793077092.3 942167361.3 729406733 837355158 718398474.4 1202866173 1069954691 790410034.1 856744194.2 731834441.4 831566791.6 Citraconic Acid 14677461.86 11203937.85 11604031.81 22251378.23 4698955.178 25340225.41 15893826.64 13964939.75 10736234.31 34372194.69 15907416.28 5981054.951 32532448.23 34008983.05 16497700.92 21208323.53 25811424.19 19882927.88 14752113.8 14010781.16 8171946.869 12639225.29 85451046.83 33681406.8 16661952.39 19911962.89 13445742.63 19133777.68 Citric acid 42824339775 51681185245 45466360391 54308683643 51691762279 45411035077 44007720750 40743737868 46744909046 40716941665 39860128710 47701758168 46050608795 41717979700 43649916334 41385628518 47913654682 41433428681 38743644948 44944668246 46982584394 43604252312 43989371707 40910966128 41471134619 45796774509 44977839697 41869431341 Citrulline 2678899538 2360208181 1284336182 2287611986 1924181734 2289471510 1498925115 1748164712 2289792287 2425909022 1514598057 1894652203 2370792053 2135009330 2332833791 1963134395 2765357157 2980214485 1940445114 2033393084 3093969674 2035541348 1489242184 969884745.1 1996264987 1926321492 1965706233 1982671919 Cortisol 8782942.966 11394579.42 10023466.64 4335256.636 7863171.539 8202355.6 12817499.06 15508951.35 3413874.755 8612650.923 9259333.27 7921768.465 9891618.006 1736073.044 9870429.506 8379987.08 4494234.946 5931262.462 4915014.154 3325700.804 15944554.08 8050008.196 4423394.573 5126682.268 7740796.942 8000291.909 8821161.47 7626519.994 Cotinine 476371.7936 140788446.9 87013624.14 7320838.084 125962532.4 443052.8638 94429843.1 432640.1485 452424.6762 476958.9946 146106462.1 504568.4349 24766513.32 617351.98 96799639.39 227624049 19607860.15 588476.3906 121059395.6 456752.0349 611285.989 528686.5886 509538.3067 283138658.5 53752591.99 50988032.97 51207266.95 53913947.7 Coumarin 48716861.84 19895939.18 26532699.22 32033545.68 40776205.36 33768977.94 45771228.42 55850030.59 36552087.31 44495976.22 34306122.59 38572901.9 34386212.81 34145141.87 24667892.29 33047324.19 29324248.96 39487132.73 52229190.65 40501235.95 42285733.22 48610554.14 29974582.61 18906754.54 30824391.15 40079216.57 33269374.32 33234434.98 Creatine 1882152192 3224317962 1236584482 2758797207 3089674239 1725377203 1650992663 5025279634 1035706824 1332693445 1717280845 4659899665 2131192652 2610278852 5153443910 2042039589 2018600552 2032495777 2017551429 12213512545 2714664419 2565117064 9957956205 1221809158 3622385031 3509105846 3826007257 3514561169 Creatinine 3350038434 1189507328 716078961.7 1135485037 697175668 3096822177 707209395.3 713543664.6 709715233.5 3670938440 409404757.7 1053230307 1323732361 479900638.5 498444349.8 358080733.7 1073324202 484139307.9 356556636.5 762954063.3 1294318846 1999810683 1575278251 371427302 1119111071 838475032.3 717038674.9 1064702639 Crotonic acid 171777059.1 183208609.9 158158008.6 159403465.2 114063726.5 149559678.8 159534058.4 210869256.9 177653113.5 173024836.9 150301462.2 135758036.6 145450383.8 122505073 144594631.8 134536071.8 194439179.8 152416928.1 149258785.4 150906662.5 176073602.7 169346146.8 111643814.5 216301171.3 150197644.4 159314898.1 178748735.4 142691571.7 Cystathionine 2552721.379 1599211.445 1566139.532 1754802.027 1955847.593 1933579.253 3923438.46 1867820.735 2154182.295 1817682.501 1330589.324 1790858.831 3952499.322 3447429.67 2263652.254 3635056.409 2292168.323 5485939.979 10768437.53 4888025.531 2131900.671 2804617.382 6121017.86 1712095.904 2084262.239 3103596.732 3037217.521 1994233.372 D-(-)-Arabinose 166314719.4 131582694.4 129879587.2 135814513 88455984.84 124388013.1 94651895.43 103749903.3 115528438.8 102573588.1 94908764.56 103702377.1 109832676 94828232.06 39348977.59 105127087.2 119155926.5 104824697.7 111735444.5 111803331.5 84076422.03 111495849.6 89811310.02 95497786.81 114803000.7 109359485.5 118545044.6 111758435.9 D-(-)-Mannitol 6088204.87 78074837.04 9542986.203 38879080.69 3159831.878 9087946.547 9677746.318 11940519.73 102601608.3 12503918.79 6479710.197 6834824.301 13506972.43 6271057.103 3758109.625 12482518.2 5603668.46 12429566.04 11949575.64 6047715.309 7356613.697 5269149.178 42941808.79 6047190.047 14814858.81 14638439.95 14822753.72 14749441.72 D-(-)-Quinic acid 7209397.323 23506022.56 5039995.176 101551713.1 1798459.994 22509289.58 76619165.68 6717421.886 7458061.043 4879747.089 46130338.94 7556582.815 189654273.6 195447886.7 67971529.36 131935850 85685560.61 288253053.7 6253432.032 28842669.87 18289313.12 1742259.24 3040831.295 35770143.14 41218626.93 48900238.18 51665218.52 41018620.73 D-2-Hydroxyglutaric acid 87693863.86 95126612.43 87074915.07 92829380.13 116290508.3 156723737.5 70647344.3 83489354.15 69606160.77 163059318.9 128727931.5 71150446.95 112108023.9 60899884.83 68484681.57 62843314.57 92068434.53 70995754.59 84800978.69 59726072.53 71114360.34 115515990.7 108388521.4 122643939.3 117943975.7 91898462.26 84525901.51 116768154.2 Decanoylcarnitine 12768330.03 17362619.25 21797151.72 30520453.27 3428844.76 5402986.701 2724902.823 22714950.09 9659569.504 9001718.347 4638068.091 4940064.316 19026524.12 4896387.428 14106162.11 14935617.2 6302549.062 5478085.095 19661597.52 2070686.506 2754141.703 6681440.825 3326305.547 8618271.395 10232921.72 10449296.61 12009841.72 9843563.058 Deoxycholic acid 24957567.8 28833991.92 6704716.409 61663912.54 48482332.6 18902923.8 21189084.18 7371282.352 11037514.77 14655708.36 13395630.3 7157324.729 13508358.02 19481910.63 23350033.73 8710935.617 29004719.68 45044848.55 5387569.151 13520802.73 32437483.92 11134679.07 106680075.9 1493531.772 22267524.42 24058220.96 23965623.12 22401225.51 D-Erythro-sphingosine 1-phosphate 9804892.073 7412260.345 8611826.36 8235719.798 9170300.936 5184595.076 11467909.65 8380431.876 9865978.257 4564576.235 6539565.637 6569288.213 10833105.73 6939905.898 6709969.08 6366531.984 6463292.963 8717056.32 3434781.24 9063570.451 8465332.932 5612726.065 8831247.474 8565198.403 7907903.092 8276673.581 8670091.489 7797792.779 D-Fructose 99954433.07 82386586.35 67509428.34 92538027.66 163066385.7 213850404.5 57547030.17 105219191 78343495.89 172755802 181662201.3 92040680.35 148357757.4 97936266.42 58516194.25 90224095.26 99390084.19 74712494.69 93422262.3 57828089.05 69434171.95 135960419.9 107123124.3 101288273 101020711.3 102708256.8 117316177.7 95972977.95 D-Glucose 2143311154 2083591453 1797178723 1772462414 1649288933 1511192881 2175400086 1651435472 2058807519 993228620.3 1648952742 1612303992 1453705310 1393443377 1078737886 1544212315 1792149386 1010447832 1504555007 1338458084 1237720913 1107342871 1072836661 910605830.8 1467086181 526771598.9 1111195638 1147664514 DL-4-Hydroxyphenyllactic acid 21482482.75 14252243.36 15871061.34 20104998.22 18467298.1 16588387.03 28236989.95 24087956.91 20224517.85 34577856.8 6107716.341 25485596.1 21517146.24 22470319.39 9238780.778 15231611.34 14993582.21 21540658.9 31791439.84 19490030.53 14792504.94 34912667.05 18668699.06 9209450.734 20635349 16709031 18443303.6 19865636.86 DL-Stachydrine 155059430.7 74379971.59 21626418.8 5344593257 76456118.97 740433487 19516563480 248077318.2 533468846.8 2205420855 977163432.7 4584642658 304041447.8 208117691.4 3326733752 2490396979 532429923.4 3212556320 374264209.2 684730022.9 764275673.2 507756572.7 619305432.2 22297198.63 1585645608 1665873670 1715676025 1576270548 D-Mannose 766340452 966388660.2 763660463.8 671514162.2 1368520705 1229480243 348912664.5 944768344.9 412535396.7 1054248595 902325527.2 726847865.7 1201637397 589365288.2 491708068 397992490.7 614972111.5 617001061.1 897028344 438636116.8 575270054.7 832447985.1 640338909.6 797808013.4 916135682.7 751839354.2 673907957.5 916564589.1 Docosahexaenoic Acid 16585834.58 33325335.06 20775190.24 21481196.96 26069777.58 9783766.74 17561591.37 27078912.6 51549550.77 46463945.12 20288395.67 139688313.4 21058954.65 54358257.37 10875481.24 32118671.37 22035665.41 19252274.86 41461279.63 29854099.79 21835425.57 11719860.26 38132032.21 10148680.25 30892317.66 28548085.34 17740487.89 34524314.84 Docosapentaenoic Acid 8337148.611 12219956.44 8324129.726 18553824.95 12905318.5 2565007.411 3974069.923 13762131.71 9065618.924 5561101.549 8404405.174 26093853.31 19442940.14 15854718.21 4966515.361 12267991.34 11438984.36 5595496.058 14184752.21 9393088.172 2783151.747 5177485.012 9624238.265 3869486.372 9479143.539 9389480.878 11397954.3 8634991.371 Dodecanoic acid 46917737.87 137659593.6 52185362.59 35461933.33 19484020.22 7306047.498 25002027.1 18686475.43 48114649.19 20557040.2 29183756.86 36397556.8 32772982.21 33000444.57 28139891.52 25279368.94 33390888.8 28982484.51 38300431.77 4636230.682 19677783.06 11961432.22 4894207.999 5386517.891 23629139.34 30541009.68 26528469.63 25481682.03 D-Ribono-1,4-lactone 721359914.2 819571260.7 716838013.5 856165058.7 1190886420 1200241046 568608712.4 957263388.4 645279124 1323509110 1173978303 689754049.1 1174924016 655478149.9 736689971.3 629371901.4 741054694.5 800507830.9 972161927.7 598085036.5 718097799.8 1194747067 944358526.8 965986673.9 960746378.8 911521151.3 842709815.8 982347976.7 D-Saccharic acid 7434884.713 15961868.55 23954912.2 14089878.43 18050932.77 18892297.48 14737972.1 14934595.66 9715384.837 16661980.61 28871015.02 21429896.1 21215737.94 20455848.13 25973644.49 11844475.58 18783923.61 11907878.17 11850472.36 14865558.18 15982887.91 25726511.05 20848572.92 17887967.62 15888893.65 17534806.26 17619563.55 15782910.09 Ecgonine 25183647.87 86647410.12 32574614.33 21539182.25 63699226.97 29648479.59 16340408.65 7763885.978 14760967.87 42825256.28 16698319.4 30303187.8 36242268.34 48966332.19 45809151.67 37285302.49 85137870.79 17089990.69 33413998.96 10974906.9 38658088.36 14129141.91 44773906.85 18249399.79 29108758.86 33937032.56 30430597.5 30287480.69 Eicosapentaenoic Acid 3065873.458 2778009.198 1903782.081 5655204.964 4292046.277 1864502.833 1489283.168 4994508.964 12264290.75 6405314.503 2855337.493 42162369.9 4082232.296 21882580.66 679316.5429 7741626.75 6638763.544 2222717.779 3346816.685 4184536.975 1615382.627 711066.3171 7551344.77 476172.0069 6614925.421 4375207.822 5869669.846 6056036.716 Ethylmalonic acid 10531628.66 17991983.29 13640773.54 13664992.71 31481394.02 35780752.62 11109271.73 18668100.48 8693800.828 39382037.28 40911274.63 11553245.04 26551022.17 8229790.023 10579550.05 6456253.537 15181773.52 13987794.96 19087831.18 9765559.819 7547827.384 38237945.42 32529096.21 28052310.49 18549990.8 16475467.25 19083898.99 17669097.25 Gamma-Aminobutyric acid 33947834.75 19129991.96 26664888.62 21786380.12 32882413.96 17678930.47 37350679.96 29761815.79 28385303.97 31752299.91 19906178.22 25536990.88 30116527.92 41374485.18 30023631.88 50775643.61 33333746.79 26009438.89 85654800.36 37978779.68 24293398.53 39172375.74 26689296.76 62905366.36 34177313.85 35061199.94 29216186.03 36075648.76 Gluconic acid 3042244654 3589793415 3639426169 3672716020 3540133940 3535698388 2592555733 3024420995 3046839253 3869044336 3741874854 2828784433 3639029060 2166329070 2983810029 2190493314 3281936495 2523276657 2943112907 2562413492 2620759257 4033695550 3628292710 3844162857 3311796596 3187909244 3284162890 3279406055 Glucosamine 359330872.2 235620084 248163471.7 219840168.1 236239400.3 210282099.8 380919299 221593974.4 234361679.4 387676175.4 285585221.8 362463216.2 212241130.3 394024229.4 285398626.3 234798552.1 300390013.7 257591151.3 464561911.5 266827399.9 260357727.6 410635425.6 260474965.7 317194474.7 340920720.4 200970655.4 238422098.2 346034596 Glucuronic acid-3,6-lactone 19169722.26 21891812.36 12957834.1 26629755.46 31097147.99 35642486.81 6667491.121 14215469.77 21403308.63 47738774.83 44259724.52 12002819.82 42256807.75 14884916.08 10351726.87 17103387.76 13065961.91 18637103.71 30356536.2 19230180.02 21642636.48 27615815.09 22246947.77 43788347.97 26088596.19 34175882.13 23536282.06 29553274.26 Glycerol 3-phosphate 2551175.265 4427648.57 2026738.986 3701408.879 2465015.343 3019143.631 3811628.877 6013039.267 3701406.032 2550568.664 3303998.347 7281954.758 4839213.519 3570992.051 4501187.639 4493451.135 3803610.552 3891128.996 2339601.314 3931595.998 4950513.648 1881044.888 7300462.214 1559066.744 3158438.608 3431553.964 3762576.031 3008526.891 Glycerophospho-N-palmitoyl ethanolamine 12323931.88 7689790.246 4415498.004 10530622.84 6660119.419 5255162.806 13425390.57 5264851.072 9500530.178 8534426.844 8303565.577 12012043.3 10391344.85 8950249.732 7649369.136 7918937.139 9982294.572 10193409.42 2645950.117 4287299.582 6461781.917 2053437.652 5660634.526 3222341.334 8760452.933 5743802.138 7455329.716 7914422.351 Glycine 111738168.9 167370410.8 182736267.9 138993683 97632903.04 128772511.1 92018503.13 148297801.7 143590181.5 129053696.7 130465248.4 173347136.4 163046281.8 108714199.7 162420356.2 115920047 164287459.8 145486997.3 106960190.9 97730118.41 151222684.6 121432778.4 176335432.4 113984289.1 126490449.1 129533259.5 127646626.8 127059192.4 Glycocholic acid 1579973.26 1918958.249 4741046.546 1975184.242 7878205.816 1617287.448 46322392.77 3006955.314 2248374.827 1944853.967 2645647.832 1611947.059 21132284.02 2425606.19 344514.9823 4181557.258 5820911.356 3698489.713 244934466 1349313.059 3725717.336 84289615.88 7458348.32 22643151.07 18569841.24 19818428.61 20038494.45 18310489.05 Glycoursodeoxycholic acid 16562906.37 9175267.785 36921956.28 13844789.68 111727430.1 21139319.61 107469473 13410107.49 13380617.73 15580833.88 9297971.004 7870353.977 83010285.71 19549759.71 4880077.137 14161308.04 26989487.38 7743609.864 768938433 5987822.669 24195746.43 191995204.3 39133929.23 45533630.17 61248563.75 48423264.7 59254367.57 57087998.84 Glyoxylic acid 39065093.14 89241011.19 84825413.79 50122005.19 94592169.95 74443073.55 76281350.96 74671219.85 88986169.88 82997230.92 54585573.67 76138188.88 47503928.87 72847409.43 81391695.48 70025470.76 104486570.7 76858177.94 122670467.8 82129304.75 80282458.88 63196677.42 64706384.07 73466537.8 85732368.91 76250717.09 76773382.64 85028800.25 Guanidineacetic acid 239089563.3 357153928.8 224612162.7 362746371.9 120172154.7 230763543.2 138857718.9 208178558.2 243687574 210057715.1 249831166.4 232826849.1 313436286.2 327745871.2 420961659 390084818 342790192.6 391711929.6 411808291.8 149714517.1 274976368.5 228939621.5 171665534.6 154322576.2 260546089.4 244585559.8 242310340.9 260770040.5 Guanine 1014156.328 1592903.431 2128197.915 63604225.45 1462810.276 822121.4754 197621800.6 1540054.863 1319199.323 4582167.152 1621529.524 169062156.1 1384438.053 1188007.562 1715754.248 1462272.433 50932754.82 1222348.671 1554242.937 1446022.546 1328431.073 1082378.643 853657.3541 1930597.429 12391427.4 12381159.43 11059278.42 12755721.39 Guvacoline 21779965.93 9911150.162 816535.6094 5173331.91 11967479.66 11895914.98 11430783.52 9514654.808 21653256.03 5583106.563 4755573.164 60189057.5 44062764.29 62881887.64 4680160.547 13438430.02 13192183.46 14965083.02 4352298.845 56414774.8 12786049.54 5471041.753 132856242.5 6335315.39 20888951.9 19346181.94 21240080.49 20293143.17 Hexanoylcarnitine 3889440.201 7614510.68 8106999.511 5956408.969 2789608.164 1845116.838 1261766.112 13990785.36 3080085.56 4538728.47 1803410.013 3258681.811 9215173.101 3623037.312 4023642.53 6235110.542 2674860.649 2756438.998 7805546.707 2122084.134 1760795.008 3738272.73 2048594.375 2592029.503 3984085.488 4065457.12 4110299.274 3966295.527 Hippuric acid 4725802.251 22098981.13 11639532.64 52067543.43 2839283.452 40531634.76 196436931 58612218.3 43940794.96 9414141.097 29194289.54 43725992.1 26407440.52 43477953.03 16385023.73 8448223.36 28292278.94 92514086.08 17987322.54 621467529.8 229933241.2 73756992.08 88611639.96 8991706.034 78552303.18 84149668.11 93978887.23 72739054.58 Hydroxyisocaproic acid 10491134.77 10873173.01 9872308.452 11227035.37 11141704.32 7300362.319 8528334.959 12339214.55 9814062.87 8345156.677 6660315.058 9118574.242 12109126.91 9707754.812 7602719.664 15113280.36 8743602.325 7304932.503 9562399.355 10975315.49 9765261.448 8430688.772 7579932.207 6918459.781 10065437.34 9900396.389 9657090.602 10141225.86 Hypoxanthine 159960479.4 242988684.9 565266817.5 360930976.6 462677471 305195600.1 480914387.3 331054539.5 38691766.11 527019699.3 339493863.1 198671958.9 777206523.3 321271961.9 303398550.2 505203934.9 228262714.2 350802393.1 402521841.1 529465687.7 3356322.387 456177469.4 410194950 519503677.7 379759103.3 359558469.7 363588048.8 379716701.9 Imidazolelactic acid 79044063.97 53632196.67 29676052.65 31181392.8 9158397.469 18235096.92 29142430.1 23694594.01 20543478.29 18146891.71 21990294.48 45624500.77 41208264.02 36767196.75 24093121.68 57475467.1 12457202.33 45261007.68 16870603.44 30322774.15 14393504.73 9872576.78 53446194.16 19375163.11 23159229.06 38766841.63 29546304.36 27712611.31 Indole-3-acetic acid 11064574.04 7206891.534 14662055.09 6231403.854 7376395.01 13485023.37 5322019.028 4167755.447 7522048.78 6217395.108 5578647.957 18132233.32 9304426.244 6776697.204 5786946.652 7509736.778 13805015.96 10713657.83 5880566.356 5276938.414 9033122.995 4580440.791 29791177.03 2921178.733 7568151.384 6027319.845 8162975.763 6864334.512 Indole-3-lactic acid 24618051.57 24726148.16 17718460.15 18376307.23 12864498 15368699.36 14141143.23 14197178.5 17823988.4 21901522.94 12607251.99 29952058.03 25803982.85 29532738.43 9559369.201 49590269.11 17544530.91 29275779.63 14604738.09 28066433.03 19745763.41 15035150.05 31255451.98 9005623.508 20842298 17879626.8 19442282.64 20292196.51 Indole-3-pyruvic acid 11570439.69 9968332.61 10882718.45 8272269.38 9531481.593 13159029.13 5922219.296 8194193.754 15117272.08 9151226.759 7408336.844 10712328.73 20481028.19 17150345.74 7908602.588 14051498.9 14162855.18 11879027.4 5147214.053 16579754.32 14594117.65 6614597.506 18724841.26 6091133.695 10985319.42 9954833.813 12191570.09 10246303.85 Inosine 5385895.143 2526832.237 9654687.903 6380163.702 3774846.52 1793559.989 8698119.08 9359282.674 1027382.439 10855163.81 14593324.41 897824.8559 2040601.19 5163478.412 5819867.917 7462837.795 1633660.16 8781172.482 2061077.478 3797083.763 420506.8119 8344486.371 2217500.745 6607257.589 5750308.787 5411291.459 6921272.666 5241557.834 Kojic acid 28586113.14 72374706.95 63003907.93 59615038.24 87320213.45 68970877.61 50061740.66 60101707.66 72341223.24 57368448.88 34144731.25 33675987.5 64047139.41 23001896.92 33700732.26 41149332.52 39764085.75 20333358.99 67333724.05 41517867.78 32067646.47 62575190.52 79267404.8 79995771.95 52989294.5 66130419.39 59535740.99 55451965.11 L(-)-Carnitine 1345889.395 14821474.47 1088812.812 25225770.56 33902687.35 8982044.511 4950757.132 6392259.529 7770861.433 38245989.56 6472913.157 36835715.34 7701488.526 14735640.77 2560505.423 23893547.79 12852282.7 12097851.51 1850747.559 1257798.5 1185287.881 2148009.931 16017367.41 3769967.549 13468278.69 9436565.268 7509889.676 9436565.268 L-(+)-Tartaric acid 15396465.14 27226802.71 27991787.77 27691795.58 26649853.53 91178094.32 15432398.39 21970849.9 14236772.41 46510120 123133168.5 20575054.08 24746166.24 14392272.12 23265537.23 12579597.01 27563606.18 17605968.08 24390363.15 16491022.38 41312807.1 62056385.72 52247825.7 45361244.59 34093676.27 33644541.14 35882995.08 33258595.82 L-Acetylcarnitine 2467335737 4398407902 2505375071 1045341725 1621679707 1424725501 1174615631 3424672790 1032415061 1170392468 1304415035 1924819213 2478812269 1225184297 1680345277 1548680430 1315884814 913494577.3 1616386967 929097016.7 728454469.6 1022889545 1141326792 1201812894 1550391271 1522556527 1486814966 1562767318 L-Alanine 1073536002 899158786.1 1317132304 1551929395 1548875597 1804807550 1372005719 1513831580 1452051306 1500021826 1345512946 1562293566 1210778965 1313325324 1333325073 1304335377 1594877081 1329323560 1442730059 1896953365 1536450830 1089497555 1408484276 1050431695 1383087556 1384324054 1529521290 1335297828 L-Arginine 1807523151 2088306717 1287602966 1627730895 1440254119 2322436951 1199655889 3141974316 1974697801 1828496160 1269910560 1721444446 1760423990 1759381289 3690404019 1617893518 2988679608 2104809103 1792353460 1143285598 1628652166 2811733147 1637450852 1238485350 1418417188 1850058756 2090083052 1337229735 L-Asparagine 138218561.9 141609421.2 125352288.9 158984090.5 96602653.67 122310562.1 120278487.1 130259153.6 128673336.9 95840174.85 78868893.64 79313826.24 128153123.7 146818311.6 147216008.6 103977615.2 62436159.63 111743308.2 89223033 89852762.88 126708134.9 79869964.09 102107558.8 69757304.62 49897974.51 121071347.9 95532158.94 72777090.26 L-Aspartic acid 48958029.45 27119722.26 39972055.84 41881923.92 40229702.95 29461660.86 76610244.09 45655093.71 48389279.65 49281825.94 28069217.39 45576150.51 65674155.17 45724580.79 59846819.87 67602035.46 37750812.61 41636753.76 49948571.8 48016687.52 45424280.18 41502790.15 66342370.88 58538946.77 51207904.12 46702546.28 42412410.61 52477877.17 L-Carnitine 7666044519 6866309836 7502813024 7155850714 8262259149 8577860236 5993830839 7171343795 5997657278 6591233482 5475456004 7366169793 7965470519 7861554219 6411400308 8881240691 8723238684 7456434597 8152114451 6317921827 6431477418 4393536641 7490502875 5894653199 6715477981 6885814545 6946659978 6697418187 L-Cystine 240766759 108016473.9 168579984.8 229780629.9 146949095.2 157755679.3 294339643.6 242502087 135464257.6 162745984.4 310022137.8 246600801.1 182807186 144835884.4 203131011.2 274825740.3 242322716.3 257013987.7 289522434.7 247508840 200784580.3 206296040.8 192787877.9 163486960.3 172966735.6 203719786.1 229953980.8 162641779.2 L-Ergothioneine 13616916.03 26603354.73 28768481.75 34312685.82 25428068.16 50453640.33 72719289.32 25697112.29 30059984.88 106643015.9 26944791.27 27973069.29 24210310.71 68668293.11 28939047.88 18987821.29 32069300.94 25848582.48 19851708.23 25267948.91 30413170.73 19248468.14 83079266 19197898.83 31373025.59 31042978.66 37528031.29 29254361.73 L-Glutamic acid 539317285.7 315523356.3 407362556.7 363251124.9 515369970.3 284716292.8 583573490.5 488539884.4 481892507.2 494340886.7 324002212.3 417310860.4 486328517.9 640176473 482360747.2 798347345.3 549221449.8 433887583.5 1163753209 591737684.9 380415928.6 646617695.3 400818823.7 997878305 544042927.9 559330779.6 462396428.5 576021407 L-Glutamine 15034949395 14118906325 15389319392 15371413582 12049247958 14895458413 13337892995 15137709169 15899616756 15548912744 11281769225 14103455591 14112403760 14205828529 18640812589 12798956014 16796203524 15762422719 8073128962 13944660371 14955675361 14616323503 16589008080 10351376387 13217641830 14542066059 12585388422 13869510155 L-Glyceric acid 44000521.58 72364375.68 62282915.57 57352607.99 39766894.5 58937051.12 37239636.86 44181260.79 38683260.84 81023313.92 82924276.47 30417261.77 71056622.65 36227771.57 47188885.81 39943158.41 50269780.77 40325590.11 42133504.35 51910211.81 37956707.16 97773583.99 58045556.1 66091260.92 57042369.22 56299867.94 61073165.1 55575834.88 L-Histidine 3805594173 3495395202 3972501823 4354405776 2983614827 4019180457 3843822881 4852908401 3592657251 3894157607 3370719790 3743203202 3826677787 3888276980 3313740051 3956282594 3341002640 3586487714 3514089392 4412218310 4513692644 4031378900 3868824475 2381384586 3532158133 3829508848 3859121655 3534329925 L-Isoleucine 1253998776 937379102.1 1003292649 959449766.4 1479861177 1195775423 1010621780 2944920849 1593002222 1231373367 755488323.5 1581253565 1028198074 996927093.5 1084131356 908686489.7 2083016753 1123602703 1905189533 2103758931 1422653644 1905720428 1502542393 610789149.3 1393294048 1208420798 1571137505 1265178057 L-Kynurenine 138256459.5 31336404.17 30210605.83 53631039.88 43633399.56 52126119.22 46906721.53 39095863.84 45811723.72 74365357.87 19821971.41 66888893.88 57266661.42 49915715.54 13358263.35 45844410.58 149680455.1 64391736.81 55878011.18 44425440.98 53377916.44 53291127.37 73095436 42371883.8 53325692.58 51392496.41 62558378.78 49017751.74 L-Lactic acid 5624433643 5350294829 7321532911 6306981685 6476751999 6555432321 8044645834 7037522279 5454113387 4737290396 6926404867 11703722801 5506867158 5709359015 5227058981 6424585810 6658144001 8228589943 5338080698 10798174124 6793061364 4088734899 5090903166 7042861648 6946963173 7025781670 6707357619 7051652431 L-Leucine 3037880778 1944413258 2005878723 2353284576 2710543892 2984328829 1935704248 4099763690 2441526349 2583498396 1043595292 1862956307 2003689061 2184694222 225310231.2 1844956415 3002321592 2007280241 2181080527 2761009740 2408419494 2773187533 2234079852 1306100502 2219965072 2359321776 2196029604 2275568607 L-Lysine 1057865645 1007288330 799235197.8 1325280633 808813226.6 1406289275 1275522994 1913376505 1072522854 1356549920 599914241.5 1531217545 1384846090 1159932936 1662272105 975346069.6 1273663031 1423059807 781605515.7 1247571373 1487593392 1654022769 1326858399 564921184.5 809990674.2 1213939909 1121391743 846382813.2 L-Methionine 1031228705 845183575.8 810582136.8 1029508845 628325443.2 1067539502 859732502.5 1803288294 743733335.7 964447529.9 738342937.3 686932351.4 1156613088 689747024.2 982435126.8 695050310.3 825358659.3 1512735459 1692961897 1029785799 1624120051 1220974747 1253111839 564732002.7 1001842353 1048207186 1056955701 999078248.6 L-Phenylalanine 1522665777 957183592.3 1013803178 1048879343 1186009940 1453579700 912945192.6 1752742383 1151611714 1383752929 719154329.4 1097676319 1348722673 1065963087 994863044.9 1126115305 1083278212 1364103803 1366241194 1388015271 1340997251 1656610531 1269322254 749904254.8 1291901863 1203284008 1249146305 1277337163 L-Proline 9465401441 11435747082 8459072630 12310393806 10186860547 13189649802 8645791217 14026985298 11147886485 11860432172 6978797658 9496506423 14353047226 9716374585 10599065983 10883704460 13984027442 15504771149 10472568366 13427077743 10153683051 10024204570 14786463855 9093194277 11023829479 11221435325 11417852539 10956734832 L-Serine 259361729 317817028.6 267192645.6 242518275.8 238486882.3 280034442.4 211684033.2 422902195.8 260363306 264834474.6 231513455.8 252612338.5 383486106.5 262100582.2 375039302.7 283013737 286562480.4 312485776.2 358743374 251126343.3 340949127.7 390432277.5 362167874.7 268424028.2 267843097.5 293666668.4 269617355.6 275537626.2 L-Threonine 2120798996 3126999892 2672722443 2975945456 1677229004 2875483099 3399033762 2573612624 2283118556 2163105854 1805438180 2070295569 4028769404 2137668655 3412721714 2782303593 2669376533 3754533830 3415821570 2350214880 3080556753 3144401115 3263317772 2134490762 2622883721 2644953289 2914584949 2523004692 L-Tryptophan 3059941455 2013252276 2412687976 2022556730 2456651462 2342072770 2429884568 2474547620 2548282074 2673764543 2098377747 2609496089 2854528885 2599753667 2058577929 2440537402 2300019808 2050803572 2482619945 2753476036 2878351314 1723680723 1997026865 1316231090 2234185580 2377223267 2388912067 2233307472 L-Tyrosine 1964941356 882880733 1149207270 1398679025 1728957452 1521578182 1854115589 2215076277 1596648934 1783356606 1391132927 1619249643 1395373568 1430308343 1055403998 1512041745 1285027659 1797784027 2994580377 1679391352 1887976612 1761456748 1252281790 831681689.3 1399605476 1618603587 1535783177 1430425638 L-Valine 3002892977 1965158255 2445566840 2397486663 2838596744 2601816118 3034131211 3282796130 2687160698 2443792700 2020114815 2950465382 2193026939 2601187614 2519115917 2458015647 3199328203 2557362775 2142828225 3468236621 2825000758 2795392082 2562695846 2008062825 2624367416 2555992361 2690320421 2579354947 Malic acid 271877651.3 240732503.5 261954861.5 307224267.7 252156694.7 351322988.9 444710214.8 238503242.6 285806899.7 363689396.1 306021738.9 320477100.9 462103991 397979112.5 251911818.1 397194360.1 245336836.4 398492030 477006954.9 494023556.5 247799346.4 364116917.1 310949081.4 356292340.8 356992838.6 347294183.8 328659346.5 361768010.1 Malonic acid 115535791.5 102847422 83248799.4 96268066.83 199624354.8 179829570.3 74380047.36 140547116 82185672.62 177281675.3 194944002.5 105866843.6 151056776.5 92202381.8 75804428.27 68962548.64 95901013.03 96152206.51 130744487.1 71604165.47 72394348.71 192570319.4 127556842.7 130865506.7 119573724 119832433.3 126371362.4 117270595.8 Methionine sulfoxide 49330767.25 29814193.43 27977525.97 34321483.02 73843308.5 51991228.45 47538282.14 56167985.35 34532052 31724551.91 43649981.52 33823061.16 45544255.42 48130076.79 27778695.85 22310435.69 28104500.07 32669845.46 94404243.46 46794994.63 44638785.44 73732886.28 150503640.6 34708635.46 44872365.1 50566236.96 50667278.9 45085882.94 Methyl indole-3-acetate 22022652.45 10577041.63 1083098.739 15968264.82 1235829.351 11136143.4 4889863.728 8928073.115 9451917.732 4559981.442 17351673.82 2100979.952 6131081.548 34336056.07 4149216.131 11803721.23 12447087.51 12061783.84 1102703.779 11655898.56 13391118.55 40377394.54 11146944.32 2622195.058 10828902.13 9657317.884 11575176.23 10183637.87 Myo-inositol 36433042.53 11635251.76 9979777.73 17301187.47 9067409.156 41317408.58 9000684.632 9787645.743 11583324.34 21285882.76 5318359.636 18185336.41 7940478.092 25126952.96 11097822.45 9401628.2 16946588.7 32416888.55 23506608.43 21977630.24 22792344.09 7720877.418 17640832.53 13609802.09 22043256.14 10171897.84 14460998.63 19359092.3 Myristic Acid 325141936 472811973.1 391433293.6 276098849.4 186501197.2 147736632.7 210955608.1 272142959.8 297075713.9 245563983.8 213063887.3 282744290.3 280270453.8 286379557.7 241113789 236738804.7 243524987.2 251028598.6 300868749.8 144238264.1 142566886.2 161135354.3 142922653.8 174373826 246222749.5 259960657.4 238311632 253418196.3 N-(2-hydroxyphenyl)acetamide 165325755.8 222157.9723 233779.8711 3944027.481 231502.2377 337106.5295 264275.8934 241027.9871 888931.7881 441924.6981 338407.1896 272163.1281 263458.7528 351145.0499 240214.681 266866.5716 61599209.45 352403.5384 336688.2565 270609.6833 295514.5879 235512.0624 1136450.641 235935.0228 7373253.108 7043840.564 7159977.07 7353344.568 N6,N6,N6-Trimethyl-L-lysine 53604500.28 55984753.54 28792182.45 31854467.84 34378006.54 47727333.95 32742061.16 27278949.06 45507138.52 35657190.3 41493730.68 65154277.46 43920598.19 41958457.98 29830193.41 28109329.02 38165135.11 89943554.67 20871212.01 39619296.8 54886307.81 69732397 48229962.66 34553673.2 40785596.35 34853785.48 45018106.77 37361755.23 N6-Acetyl-L-lysine 27740126.4 18434577.34 19510312.43 19520332.28 20474762.84 25376416.14 25145246.21 19028192.66 19301450.3 24971936.79 14261568.86 22942846.13 29095425.15 24482973.03 20511047.53 17215069.41 20976423.05 12737415.04 13481661.13 24053044.68 21633098.37 20687615.24 66727722.69 16136137.37 22803929.12 21484594.93 24461667.99 21799712.09 N-Acetylglutamic acid 2426419.266 3207062.832 1848907.561 2029220.194 3101599.477 1821996.337 2659429.681 2673794.758 2920417.297 2006666.969 4695380.903 2475021.144 2921581.028 2389215.798 4048393.977 2260362.385 1896464.237 3373876.28 5563675.406 4947340.437 1701446.653 3822272.149 3027292.261 5695199.728 3145851.305 2764933.802 2734242.105 3171390.048 N-Acetyl-L-alanine 14637259.91 12790003.44 10452765.17 11867166.22 8497730.963 13978156.27 10897235.73 11245025.27 10839925.33 12887531.08 13805561.11 10032901.99 12431214.37 9673364.109 11123796.44 12493782.73 12363905.97 11508055.73 9102806.128 14088542.62 7605721.038 13522407.01 14054779.58 14875814.13 12057374.83 10039974.35 11059910.46 11703850.27 N-Acetylornithine 60598802.36 86468781.13 33010155.69 157110976.5 22362494.12 207175161.9 112795932.6 25263464.48 40844789.52 150163823.7 39214785.28 237529176.7 135024438.3 183408020.8 298035620.4 247786519.6 84520673.09 209084990.6 157203347 91307058.16 184834139.8 94535078.14 230054362.2 34562479.44 120745880.8 125861342.7 118850732.9 123087629.8 N-Benzylformamide 407301728.9 169993972.6 228893846.2 292885027.1 360592329.8 321668969.1 393279265 481723904.7 334500749.5 397412288.6 285617654.5 339193588.6 295663490.9 275664134.4 215226144.4 286712206.9 260973118.1 444671689.1 613152050.9 354722045.6 399285625.8 401910979.1 260870588 165585581 283989349.7 335424056.5 308187480.9 293820084.4 Nicotinamide 35939843.17 20402796.23 18739015.63 20063935.32 26764194.79 48200291.61 30261443.06 26803583.02 57094094.54 27145371.39 54156474.82 26833967.99 23652139.19 29831617.86 41555025.53 33674343.67 26435215.32 47199873.23 9080409.536 43290094.38 326186931.4 12175698.43 30396443.4 30459769.35 45501849.87 41030940.24 46602790.38 43706379.87 N-Phenylacetylglutamine 22917088.88 12338797.43 6250716.849 15111372.55 5737047.119 31912965.67 24502133.75 16160109.24 26568440.91 19198989.24 9858210.238 10246179.14 5024555.199 12281522.04 9316729.282 3896347.717 12591885.64 51537692.21 9131475.161 13738444.6 12771525.93 8533436.044 29983556.25 3866890.161 13128831.63 12871875.76 13440303.93 12946308.28 octanoate radical 21166625.73 10666985.99 15688083.96 9892698.332 7640495.105 12705532.34 7886853.398 11200524510 15262587.13 7207733.897 6957286.312 16048209.78 5796566.702 7183021.326 5266835.603 9456407.22 6699079.121 17967899.13 14101628.7 3359780.59 6181169.886 8858088.477 7107825.314 3947354.13 409477987.1 448055331.8 428400135.7 420305578.7 Oleic Acid 3605121360 5185223596 4355126641 2466512497 1836918804 479513326.8 941066126.7 3678085693 1673274408 2223752491 1547427705 2612951142 3598549849 2799080775 2612164173 1648062348 1646434207 1858483152 4268756955 1072695630 869687042.4 1852541515 926336031.8 927910322.3 2249975328 2285167876 2276696030 2253564394 Oleoyl-L-α-lysophosphatidic acid 302643469.2 320231995.1 185123812.2 225077825.7 211577695.4 244849488.8 184465763 177947211.3 232035018.7 259052641.3 200905459.9 254212133.5 250365999.4 239233392 243568416 209452444.3 267750335.8 309958079.8 121899293.6 157695082.2 265022878.1 62766796.17 185397130.7 120796919.9 196886204.3 207385698.1 148827184.3 209966011.1 Ornithine 984735322.2 1242768178 1113265386 1734840693 1336114310 1252353347 1388078636 1560532019 1760397247 1387355429 1221716986 1578657097 1693207513 1622523535 1756692127 1906538666 1727104806 2183129385 1495650030 1809190810 2608759546 2129003894 1427789012 565149706.8 924411481.1 1570850073 1624363985 840887379.9 Oxoglutaric acid 137278822.1 86561033.55 94507234.82 103482967.2 126418229.3 108448674.3 186250079.7 98364950.5 93543954.42 114967303.1 109201901.5 142188945.5 155347139.2 139422488.5 95551617.9 86555488.29 111526434.9 83174063.88 220480616.6 158062386.4 115277442.9 178224777.7 118166438.8 185623916.8 144670100.9 127439675.6 128525536 143984621.6 Palmitic Acid 3104018555 4725885404 3209174155 2601917063 1769247452 862528099.4 1581944801 2575908270 1751154971 1908665349 1693670453 1702551539 2396478585 2034643719 1961568092 1488400257 1948842116 1779117547 2707855719 1123871136 1160090829 1702234420 1145759976 1038671368 1919533081 1981827182 1994108515 1919679444 Palmitoyl sphingomyelin 265938442.3 185357775 209445158.3 224664321.6 243353486.7 292630809.2 173175737.1 192738354.6 211024763.9 281169491.5 127385611.6 177121732.2 208382503.5 163225500.7 136335119.3 132796303.5 163818248.6 294039446.2 147375678.4 164811349.9 341731740.8 136222457 246143100.7 141979857.9 177971515.9 93966789.02 130930660.5 168906608.6 Palmitoylcarnitine 32203631.48 14461057.3 11815056.32 14590079.41 8791714.239 7406634.717 15251570.04 26328371.75 16695549.52 9950520.119 2741936.428 14794728.82 20279253.8 2431356.789 7453680.316 15227669.89 15966705.15 17996192.7 6499312.351 13680613.75 13987368.53 23439983.52 15716204.17 12301993.13 13432932.11 13713083.46 15048616.51 13058679.78 Pantothenic acid 12602575.05 9515361.939 1701178.897 2693543.628 9089611.08 9570301.856 4402304.398 8767923.754 12335319.61 15279824.56 19600662.85 30078127.13 5940614.491 16458549.42 3848644.382 1475060.557 6887041.579 2743540.519 6042317.855 12169401.25 32371494.82 9551299.899 5922376.023 939320.8984 6493687.152 10830159.28 8250315.164 7754225.086 Pentadecanoic acid 41724967.98 66583293.13 24239837.22 23298565.96 12308904.4 6461702.827 18597536.2 26752485.25 28121536.98 20880948.58 16273170.45 29857872.89 24562307.79 20291879.51 21917415.91 14152208.06 18218647.72 25076299.99 16559704.57 8775238.837 9545371.668 25503095.01 5102899.908 9722263.056 23623392.08 21908253.76 21807927.61 23571574.42 Phloroglucinol 66870514.59 78330173 63478432.93 53797891.15 67118790.75 53325615.34 75211587.15 59832410.83 60108091.5 69789779.53 60816401.12 72917332.83 59003736.4 72053407.06 75754197.41 58491645.57 61862515.6 56907428.52 67772382.06 73448633.82 68729589.69 63734821.03 48213053.46 69256660.79 68240796.83 60121221.99 66218685.65 66122361.37 Pipecolic acid 71807030.57 118227762.8 45166051.79 361234621 30617115.94 145824118 373877739.3 43481156.47 282911987.9 74816172.22 48915167.8 137404946.8 351169520.2 75627621.37 992916820.4 60773903.77 96258143.95 115198787.6 196028630.4 153084805.9 53481390.74 139262437 537391239.8 67050288.87 177214941.5 179960564.8 193984794.7 172439480.7 Propionylcarnitine 28589479.07 25352188.91 27412690.09 22923601.51 35115129.61 70400924.91 30187975.78 59232905.55 36649734.46 37333688.48 7790641.541 29870256.46 45397773.8 33712483.3 16053626.58 33406060.81 62047267.85 26931789.22 15657413.74 44075460.71 42494399.87 65741319.51 90334797.84 9355834.206 32417945.18 31643202.45 32861448.14 32009439.28 Pseudouridine 66167030.36 62041532.25 47942550.24 49905480.95 31803621.17 45411038.16 46750492.63 42031801.13 50220797.94 38695950.51 31733837.97 40948888.7 51052939.22 45502508.77 46629554.21 49957866.05 41159971.15 45693130.18 36334822.67 49895806.58 39866809.49 35642254.66 36409781.4 38586477.87 46151585.42 43590920.33 43939755.79 46037855.1 Pyroglutamic acid 356073335.7 168815125.1 340296591.1 323408509.4 181888300.9 320893352.4 283866908.5 171672154.8 235435173.8 222317598.6 145104912.6 220200599.4 509903677.6 220387311.3 179257383.6 287047453.6 166204259.4 222871508.2 87367335.11 302445284.9 244043365.1 288358278.3 417638757.6 179889574.6 236180994.2 236515129.2 247769934.1 232524543.8 Pyruvic acid 681220158.4 678244873.9 792866517.5 782634824.7 681746746.4 818988190.9 1211048728 707560036.1 764582012.5 521693090.7 750737870 1349701952 952538544.1 821513813.5 944470864.9 926461319.2 705856601.7 998857398.1 423233850.4 1199765403 1434574193 680381303.4 749513258.1 767884742.2 829192945 805407981.3 838558471.8 818255422.9 Quinolinic acid 12167438.34 3522559.347 4063868.05 3366276.188 4184281.624 3610251.414 3999018.265 2185108.692 3877664.218 7662058.695 1237254.204 5052970.554 3117683.485 2480705.682 3341682.868 2514350.575 6353789.429 3926100.719 5605353.931 5133090.354 2982414.759 8396689.5 5123890.782 1960046.941 4331466.291 4306378.192 3928835.598 4443985.904 Salicylic acid 838980.8646 3907468.98 599404.5997 1196598.699 380405.4895 1470687.31 1747438.095 1335410.434 782981.6051 2434781.165 1896773.323 10228328.21 6416275.87 1507486.623 517161.3609 463181.3195 1676216.217 2260677.325 681263.9844 1425952.955 4728402.79 48842925.76 1489583455 16472168.05 83487723 89593559.95 84438106.24 85030803.01 Sarcosine 28491443.89 26732640.81 21576816.28 92960600.97 30433987.87 35860718.94 16509457.4 49761619.37 19559012.5 30620198.97 23595889.03 45914621.29 70185349.22 25224117.72 40675234.39 28706903.2 38824963.65 31659063.52 34591381.67 41620011.23 49103068.56 48035109.12 56317929.64 42856818.47 38301943.91 34285830.58 39129159.83 36772862.09 Shikimic acid 15443710.22 14920850.39 13440929.17 11050378.76 9339364.718 8955076.999 16032581.92 8966700.583 17345155.48 8938792.301 11400958.22 9997182.358 11322627.46 12349264.83 10242034.82 12641255.12 10326455.63 9686571.488 15166592.54 13600814.48 11882337.23 9579541.317 10630377.34 11713905.25 14317940.62 11013904.81 11079656.44 14119878.36 Skatole 22540029.97 15338479.87 19427087.16 12758561.74 19052577.79 18013166.34 18841573.59 19037380.81 18868467.16 19940151.37 16273649.78 19191321.1 20769156.27 20627250.63 15481091.34 18740648.92 18364402.17 13153343.31 19565098.92 20578465.58 23696288.75 13670011.83 14125929.52 9245613.833 17912369.87 16690671.23 20717291.25 16585372.16 S-Methyl-L-cysteine-S-oxide 4491865.78 10766390.4 19802721.76 25408242.75 3927103.715 58195483.54 4706809.599 12434222.18 30953605.99 9536201.82 6366135.697 41754852.46 14108885.71 5299194.382 38881684.96 24533087.69 30516422.85 10850885.61 9457846.751 3816749.635 5562319.153 36847490.51 193670307.6 9612670 24317020.59 26134420.06 25443396.91 24464857.47 Sorbic acid 13136636.67 9236308.426 4642557.887 5296793.634 9376691.559 7206401.665 4272248.47 2761259.032 9227076.467 6742204.516 4864114.154 6599381.423 13337167.91 7409224.524 6255054.203 5570553.438 6923965.133 11058475.91 8579973.469 5037607.543 8352953.806 4595106.882 4378445.116 4147020.247 6730187.506 6156817.167 6689515.078 6539172.485 Stearidonic Acid 9330904.18 8729723.588 7912900.873 15411523.42 8225448.067 5626629.625 7765912.638 3041778.794 6555444.471 9065766.614 12440745.51 8799447.568 8891512.702 7908784.203 12232943.27 9262878.948 4779228.962 15781918.83 10354754.55 9883739.989 6681599.787 11809702.74 5004985.583 8387005.649 8237203.489 10197009.31 9579055.77 8364904.306 Succinic acid 13187260.81 16594701.64 16173794.32 17661132.95 12712648.23 25434938.51 18370546.62 8689942.264 12518423.67 25033501.55 26832927.63 15594314.88 15360961.4 8040956.477 16050886.24 12527975.78 17205668.64 16825535.79 11656494.23 10199939.75 12102896.9 16303697.99 16042036.71 17201779.35 17282200.07 16912637.15 17058650.93 17212617.83 Sucrose 3152883.696 481687.3851 1685767.486 1285390.34 1117936.234 5419404.402 6118742.922 2779850.579 2290770.461 617912.8492 6460619.706 1909319.999 2183671.465 3838955.161 965137.1051 3118305.072 3176904.813 1252859.203 2328863.864 6591810.61 3476771.175 2260903.619 3802261.66 12250933.44 3215520.478 3326733.28 2980439.375 3333992.535 Symmetric dimethylarginine 151932502.6 86147311.27 104604587.3 101832952.4 72890481.81 127473819 88864538.52 107320510 94690133.43 122205191.1 58652622.17 95337685.7 123753355.6 84545290.2 110364906.5 89795523.37 113048541.7 135079042.6 92548133.46 91860572.67 106872165 149673610.6 129017900.4 77930236.05 89805369.15 87660586 94175665.45 87518628.59 Taurine 1634769432 1444636379 1397978635 1784544033 1433115358 1443400954 2197123281 1866663704 1498641412 1579072842 2073375016 1785211375 792707932.2 1720000080 2106898155 1463024670 1607622583 1609160115 698556913.4 896380576.9 1623866196 923966106.4 1919660389 772116960.8 1491907798 1506571218 1521178770 1487779878 Taurochenodeoxycholic acid 1233107.757 2147316.765 3391312.923 1646532.618 10337303.31 2153722.007 68844890.08 1350902.252 2339557.897 4836915.971 3838503.009 1232582.603 7192745.606 3092588.209 867308.0124 1614167.686 2076382.495 1820632.967 516641282.4 1099175.912 2382951.117 47025341.67 2347430.049 4227432.345 22399179.88 22429240.61 20590539.26 22936839.56 Testosterone sulfate 121392692.4 460594169.7 349021491.3 223154232.9 96575586.23 264227815.6 10257467.73 314662619.4 83710986.99 147398079.6 24543154.24 162251315.3 213417515.5 97092238.43 233551668.3 90691858.88 71903268.24 78460639.61 1939552.879 469734445.9 136667427.9 576740881.4 108650794.8 36906100.21 163877957.3 164537470.7 170253756.9 162009218.5 Theophylline 4172035.427 7898569.463 2277470.176 17031791.1 5790190.283 10363612.19 21976920.83 5287619.142 10838367.85 12137013.66 22417893.84 13972299.18 41330744.49 24524208.23 24975877.7 105879903.1 26577853.08 54322767.65 9580979.37 1026479.333 2101305.979 14484325.47 11252038.9 28536863.47 21470002.85 19031468.8 26639533.94 18891970.36 trans-3-Hydroxycotinine 361023.6382 70742988.32 27861970.02 2637537.211 65515245.74 355850.0962 30819152.4 345774.5486 290980.9406 291152.1872 46188633.88 375160.9896 7406584.366 454017.0427 66329332.7 16248358.71 10664975.52 433025.1539 10456427.79 284434.7102 432206.4453 404366.1194 371078.5357 27957474.3 10160782.94 7536913.371 11135226.67 8974107.469 Trigonelline 125643982.4 29252995.57 9866392.908 957442014.1 5992420.587 158169987.9 448655259.1 38725192.5 68380831.5 29807036.05 400423181.4 30835448.02 858083847 730338025.2 261436158.8 1365794076 625627323.6 141777226.7 19405228.98 12968356.87 16362214.6 20815076.7 99758306.26 428415288.3 256163036.9 265898135.7 273563201.5 253460793.9 Trimethylamine N-oxide 113593002 46904289.9 31291517.74 178546012.2 23542022.26 88083603.44 104961643.4 133973330.9 72596734.35 52355096.56 50012620.58 1501567410 91446420.07 884019602.1 50109662.16 18891588.77 50611570.77 98014510.25 36009717.13 1793395748 55561345.37 65096054.92 678270333.3 34705249.26 263404575.4 280368814.3 210098159.3 289008433.4 Uric acid 1958120930 1794429341 1175207213 1718278610 1389555725 1718760602 1519100776 1486898588 1327554251 1689039592 1188933242 1680182440 1461264848 1598332411 1360355741 1495772861 1381163784 1878847578 1201250888 1627018292 1235204699 1515817732 1945531225 1192967130 1489436862 1523748224 1501219420 1497617037 Uridine 13620422.85 8980294.041 16550180.18 17220059.59 11089656.91 11083834 12932184.59 10268382.1 13783600.14 16557747.35 11591016.14 17641556.22 18968237.78 7626407.28 14397767.66 11356068.08 11204186.76 10352649.66 5315890.23 12743222.72 13191621.51 15295216.02 19456772.15 5719825.532 12254738.6 11282593.26 11026336.84 12448671.82 Urocanic acid 10473554.61 5623888.986 4861236.283 5261664.549 4419255.445 4056556.151 2736753.23 6643315.829 4986500.742 7598976.852 9770843.523 7071087.323 7052559.651 8236242.602 3697710.651 5560936.914 6006087.85 9011786.571 5524990.973 3828673.885 10521969.99 90957269.54 5728728.786 17845446.23 9097912.584 7836771.242 9039371.46 8748672.008 Xylitol 28803916.56 18157819.97 24980573.02 27188929.93 23626212.38 25392108.52 31306070.71 19742238.72 20726325.09 21911842.6 31184066.62 21894651.93 23411387.28 27432504.25 16811479.83 23407437.61 16371123.64 23968966.27 20191799.84 22990441.87 19735295.61 17984755.43 24723707.55 15058859.66 22484712.36 22529703.04 22127260.13 22622566.07 α,α-Trehalose 10874413.57 4516890.274 9743405.267 4344237.46 10485440.18 7001469.525 11959447.02 5875631.099 8528164.092 9240112.706 6740532.822 15774177.4 10204119.79 4608556.224 7084791.181 15308730.51 5230538.484 7882659.945 14011414.76 11326991.98 16318759.31 6254013.584 11325379.48 14036526.76 10139804.82 9417892.202 9718631.144 10044630.45 β-D-Glucopyranuronic acid 426566231.5 466796937.9 478606349.4 506274616 628701702 519033767 343456022.9 387330037.2 443667808.4 630331158.4 617386891.5 357457002.5 517298566.9 228329535.9 393246424.6 243726839.1 444034410.2 334691380.4 418498053.6 345830229.6 321322071.4 911616741.7 572240248.9 667182301.9 489899781.9 477912134.6 485807335.5 487395436.3 Υ-Aminobutyric acid (GABA) 5224998.308 9058479.968 10122957.24 8347192.252 7397430.067 11604016.44 3495760.046 12117636.4 6095166.388 7500433.655 3340479.124 6577557.982 11509248.58 5904856.475 6773335.262 8621573.685 7030242.747 3354123.605 6639030.605 5048672.953 5438110.903 4727002.886 6599457.044 2864475.46 5641976.438 5906128.46 5843694.784 5666819.618 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity Formula Monoisotopic Mass Retention time [min] HMDB accession CAS Number Chemspider ID KEGG ID Pubchem ID mzCloud ID (5Z)-3-aminonon-5-enoic acid Positive C9 H17 N O2 171.12589 4.769 Autoprocessed-2392 1,5-Anhydro-D-glucitol Negative C6 H12 O5 164.06869 6.358 Reference-176 16-Hydroxyhexadecanoic acid Negative C16 H32 O3 272.23558 1.328 Reference-2551 1-Methylhistidine Positive C7 H11 N3 O2 169.08502 7.117 HMDB0000001 332-80-9 83153 C01152 92105 Reference-125 1-Methylnicotinamide Positive C7 H8 N2 O 136.0637 12.826 HMDB0000699 3106-60-3 444 C02918 457 Reference-138 2,4-Dihydroxybenzoic acid Negative C7 H6 O4 154.02679 1.597 HMDB0029666 89-86-1 1446 1491 Reference-156 2-Furoylglycine Negative C7 H7 N O4 169.03772 2.82 HMDB0000439 5657-19-2 20549 21863 Reference-3104 2-Hydroxy-3-methylbutyric acid Negative C5 H10 O3 118.06315 2.684 HMDB0000407 4026-18-0 90190 99823 2-Hydroxy-3-methylbutyric acid_2 Negative C5 H10 O3 118.06313 1.853 2-Hydroxybenzothiazole Negative C7 H5 N O S 151.00928 1.921 Reference-3040 2-Hydroxycinnamic acid Positive C9 H8 O3 164.04735 7.591 HMDB0002641 583-17-5 553146 C01772 637540 Reference-168 2-Hydroxyhippuric acid Negative C9 H9 N O4 195.05353 2.81 Reference-529 2-Oxindole Positive C8 H7 N O 133.05275 2.797 Reference-616 2-Phenylphenol Negative C12 H10 O 170.07327 1.597 Reference-3105 3-Furoic acid Negative C5 H4 O3 112.01613 10.964 HMDB0000444 488-93-7 9849 10268 Reference-1735 3-Hydroxyanthranilic acid Positive C7 H7 N O3 153.04255 2.796 HMDB0001476 548-93-6 84 C00632 86 Reference-198 3-Hydroxybutyric acid Negative C4 H8 O3 104.04743 3.265 HMDB0000357 300-85-6 428 C01089 441 Reference-199 3-Indoxyl sulphate Negative C8 H7 N O4 S 213.00986 2.824 Reference-1303 3-Methylcrotonylglycine Positive C7 H11 N O3 157.07396 6.733 HMDB0000459 33008-07-0 148224 169485 Reference-210 3-Methylhistidine Positive C7 H11 N3 O2 169.08499 7.317 HMDB0000479 368-16-1 58494 C01152 64969 Reference-213 3-methylphenylacetic acid Negative C9 H10 O2 150.06817 1.788 HMDB0002222 621-36-3 11623 12121 3-Pyridinol Positive C5 H5 N O 95.03715 2.792 Autoprocessed-3843 4-Ethylphenol Negative C8 H10 O 122.07324 1.669 HMDB0029306 123-07-9 28982 C13637 31242 Reference-232 4-Hydroxybenzaldehyde Positive C7 H6 O2 122.03675 7.597 HMDB0011718 123-08-0 123 C00633 126 Reference-234 4-Hydroxybutyric acid (GHB) Negative C4 H8 O3 104.04745 1.859 Reference-1486 4-Hydroxyproline Positive C5 H9 N O3 131.0583 8.425 HMDB0000725 51-35-4 5605 C01157 5810 4-Pyridoxic acid Positive C8 H9 N O4 183.05314 1.683 HMDB0000017 82-82-6 6467 C00847 6723 Reference-1 5-Hydroxyindole-3-acetic acid Positive C10 H9 N O3 191.05811 6.07 Reference-256 6-Methylquinoline Positive C10 H9 N 143.07351 6.746 HMDB0033115 91-62-3 6792 7059 Reference-2933 7-Methylxanthine Negative C6 H6 N4 O2 166.04921 3.225 HMDB0001991 552-62-5 61660 C16353 68374 Reference-277 8,11,14-Eicosatrienoic acid Negative C20 H34 O2 306.25622 1.305 HMDB0002925 1783-84-2 4444199 C03242 5280581 8-Hydroxyquinoline Positive C9 H7 N O 145.05276 6.746 Reference-2633 Adrenic acid Negative C22 H36 O2 332.27191 1.297 HMDB0002226 28874-58-0 4593749 C16527 5497181 Alpha-Linolenic acid Positive C18 H30 O2 278.22442 1.225 HMDB0001388 463-40-1 4444437 C06427 5280934 Aminoadipic acid Positive C6 H11 N O4 161.06872 9.031 HMDB0000510 542-32-5 456 C00956 469 Arachidonic acid Negative C20 H32 O2 304.24056 1.309 HMDB0001043 506-32-1 392692 C00219 444899 Reference-2742 Ascorbic acid Negative C6 H8 O6 176.03226 8.185 HMDB0000044 50-81-7 10189562 C00072 54670067 Reference-325 Betaine Positive C5 H11 N O2 117.07891 5.835 HMDB0000043 107-43-7 242 C00719 247 Reference-894 Bilirubin Negative C33 H36 N4 O6 584.26524 1.547 HMDB0000054 635-65-4 4444055 C00486 5280352 Reference-334 Caffeine Positive C8 H10 N4 O2 194.08039 1.823 HMDB0001847 58-08-2 2424 C07481 2519 Reference-338 Capric acid Negative C10 H20 O2 172.14653 1.414 HMDB0000511 334-48-5 2863 C01571 2969 Choline Positive C5 H13 N O 103.0997 11.154 HMDB0000097 62-49-7 299 C00114 305 Reference-886 cis-Aconitic acid Negative C6 H6 O6 174.01652 10.761 HMDB0000072 585-84-2 558863 C00417 643757 Reference-1525 Citraconic Acid Negative C5 H6 O4 130.02671 3.093 HMDB0000634 498-23-7 553689 C02226 643798 Reference-351 Citric acid Negative C6 H8 O7 192.02712 10.974 HMDB0000094 77-92-9 305 C00158 311 Reference-352 Citrulline Positive C6 H13 N3 O3 175.09564 9.323 HMDB0000904 372-75-8 9367 C00327 9750 Cortisol Positive C21 H30 O5 362.20885 1.784 HMDB0000063 50-23-7 5551 C00735 5754 Reference-679 Cotinine Positive C10 H12 N2 O 176.09501 1.829 HMDB0001046 486-56-6 395 408 Reference-355 Coumarin Positive C9 H6 O2 146.03679 7.58 HMDB0001218 91-64-5 13848793 C05851 323 Reference-356 Creatine Positive C4 H9 N3 O2 131.0694 8.562 HMDB0000064 57-00-1 566 C00300 586 Reference-357 Creatinine Positive C4 H7 N3 O 113.05896 4.172 HMDB0000562 60-27-5 568 C00791 588 Reference-13 Crotonic acid Negative C4 H6 O2 86.03686 8.535 Reference-2732 Cystathionine Positive C7 H14 N2 O4 S 222.06714 9.986 D-(-)-Arabinose Negative C5 H10 O5 150.05286 8.46 Reference-6206 D-(-)-Mannitol Negative C6 H14 O6 182.07919 7.921 Reference-1527 D-(-)-Quinic acid Negative C7 H12 O6 192.06357 7.165 Reference-367 D-2-Hydroxyglutaric acid Negative C5 H8 O5 148.03726 9.482 HMDB0000606 13095-47-1 388508 C01087 439391 Decanoylcarnitine Positive C17 H33 N O4 315.24058 1.837 HMDB0000651 1492-27-9 8420677 10245190 Reference-882 Deoxycholic acid Negative C24 H40 O4 392.29338 1.636 HMDB0000626 83-44-3 193196 C04483 222528 Reference-388 D-Erythro-sphingosine 1-phosphate Positive C18 H38 N O5 P 379.24783 2.816 Reference-1213 D-Fructose Negative C6 H12 O6 180.06354 7.176 HMDB0000660 53188-23-1 388775 C02336 439709 D-Glucose Negative C6 H12 O6 180.06355 8.525 HMDB0000122 50-99-7 5589 C00031 5793 DL-4-Hydroxyphenyllactic acid Negative C9 H10 O4 182.05805 3.73 Reference-312 DL-Stachydrine Positive C7 H13 N O2 143.09464 5.111 Reference-837 D-Mannose Negative C6 H12 O6 180.06354 7.965 HMDB0000169 3458-28-4 17893 C00159 18950 Docosahexaenoic Acid Negative C22 H32 O2 328.24066 1.302 HMDB0002183 6217-54-5 393183 C06429 445580 Docosapentaenoic Acid Negative C22 H34 O2 330.25638 1.303 Dodecanoic acid Negative C12 H24 O2 200.17788 1.367 HMDB0000638 143-07-7 3756 C02679 3893 D-Ribono-1,4-lactone Negative C5 H8 O5 148.03726 8.964 Reference-371 D-Saccharic acid Negative C6 H10 O8 210.03785 10.39 Reference-1498 Ecgonine Positive C9 H15 N O3 185.10506 6.025 HMDB0006548 481-37-8 391305 C10858 443003 Reference-2066 Eicosapentaenoic Acid Negative C20 H30 O2 302.22485 1.319 HMDB0001999 10417-94-4 393682 C06428 446284 Ethylmalonic acid Negative C5 H8 O4 132.04235 2.841 HMDB0000622 601-75-2 11263 11756 Reference-1188 Gamma-Aminobutyric acid Negative C4 H9 N O2 103.06343 8.847 HMDB0000112 56-12-2 116 C00334 119 Gluconic acid Negative C6 H12 O7 196.05842 8.213 HMDB0000625 526-95-4 10240 C00257 10690 Reference-1226 Glucosamine Positive C6 H13 N O5 179.07926 8.366 HMDB0001514 3416-24-8 388352 C00329 439213 Glucuronic acid-3,6-lactone Negative C6 H8 O6 176.03222 2.759 Reference-369 Glycerol 3-phosphate Negative C3 H9 O6 P 172.01394 9.238 HMDB0000126 57-03-4 388308 C00093 439162 Glycerophospho-N-palmitoyl ethanolamine Negative C21 H44 N O7 P 453.28644 1.693 Reference-2955 Glycine Positive C2 H5 N O2 75.03203 9.148 HMDB0000123 56-40-6 730 C00037 750 Glycocholic acid Negative C26 H43 N O6 465.31001 2.809 HMDB0000138 475-31-0 24747221 C01921 23617285 Reference-429 Glycoursodeoxycholic acid Negative C26 H43 N O5 449.315 1.605 HMDB0000708 64480-66-6 19973534 12310288 Reference-1293 Glyoxylic acid Negative C2 H2 O3 74.00047 8.502 HMDB0000119 298-12-4 740 C00048 760 Reference-2703 Guanidineacetic acid Positive C3 H7 N3 O2 117.05383 9.273 Reference-434 Guanine Positive C5 H5 N5 O 151.04941 5.158 HMDB0000132 73-40-5 744 C00242 764 Reference-436 Guvacoline Positive C7 H11 N O2 141.07901 2.986 Reference-6135 Hexanoylcarnitine Positive C13 H25 N O4 259.17796 2.855 HMDB0000705 6418-78-6 4932273 6426853 Reference-883 Hippuric acid Negative C9 H9 N O3 179.05842 2.811 HMDB0000714 495-69-2 451 C01586 464 Reference-439 Hydroxyisocaproic acid Negative C6 H12 O3 132.07873 1.81 HMDB0000746 13748-90-8 75520 83697 Hypoxanthine Positive C5 H4 N4 O 136.03853 4.915 HMDB0000157 68-94-0 768 C00262 790 Reference-441 Imidazolelactic acid Positive C6 H8 N2 O3 156.05342 6.055 HMDB0002320 876-19-7 404046 C05132 459122 Reference-443 Indole-3-acetic acid Positive C10 H9 N O2 175.06328 3.458 Reference-445 Indole-3-lactic acid Negative C11 H11 N O3 205.07404 2.931 Reference-450 Indole-3-pyruvic acid Negative C11 H9 N O3 203.05849 2.819 Reference-448 Inosine Positive C10 H12 N4 O5 268.08006 6.144 HMDB0000195 58-63-9 5799 C00294 6021 Reference-1234 Kojic acid Positive C6 H6 O4 142.02664 2.814 HMDB0032923 501-30-4 3708 C14516 3840 Reference-1239 L(-)-Carnitine Positive C7 H15 N O3 161.1051 6.388 Reference-1837 L-(+)-Tartaric acid Negative C4 H6 O6 150.01653 10.462 Reference-1245 L-Acetylcarnitine Positive C9 H17 N O4 203.11569 5.811 HMDB0000201 3040-38-8 21243783 C02571 1 L-Alanine Positive C3 H7 N O2 89.0477 8.551 HMDB0000161 56-41-7 5735 C00041 5950 L-Arginine Positive C6 H14 N4 O2 174.11161 13.734 HMDB0000517 74-79-3 6082 C00062 6322 L-Asparagine Positive C4 H8 N2 O3 132.05345 8.902 HMDB0000168 70-47-3 6031 C00152 6267 L-Aspartic acid Negative C4 H7 N O4 133.03764 9.164 HMDB0000191 56-84-8 5745 C00049 5960 Reference-462 L-Carnitine Positive C7 H15 N O3 161.10506 7.519 HMDB0000062 541-15-1 2006614 C00318 2724480 L-Cystine Positive C6 H12 N2 O4 S2 240.02366 9.451 HMDB0000192 56-89-3 60997 C00491 67678 Reference-467 L-Ergothioneine Positive C9 H15 N3 O2 S 229.08814 8.509 Reference-907 L-Glutamic acid Negative C5 H9 N O4 147.05325 8.847 HMDB0000148 56-86-0 30572 C00025 33032 Reference-470 L-Glutamine Positive C5 H10 N2 O3 146.06902 8.795 HMDB0000641 56-85-9 5746 C00064 5961 Reference-1827 L-Glyceric acid Negative C3 H6 O4 106.02672 6.094 HMDB0006372 28305-26-2 4885497 6326776 L-Histidine Positive C6 H9 N3 O2 155.06944 8.479 HMDB0000177 71-00-1 6038 C00135 6274 Reference-473 L-Isoleucine Positive C6 H13 N O2 131.0946 6.174 HMDB0000172 73-32-5 6067 C00407 6306 Reference-2244 L-Kynurenine Positive C10 H12 N2 O3 208.08463 6.068 HMDB0000684 2922-83-0 141580 C00328 161166 Reference-478 L-Lactic acid Negative C3 H6 O3 90.03177 3.509 HMDB0000190 79-33-4 96860 C00186 107689 L-Leucine Positive C6 H13 N O2 131.09461 5.826 HMDB0000687 61-90-5 5880 C00123 6106 Reference-2244 L-Lysine Positive C6 H14 N2 O2 146.10548 13.276 HMDB0000182 56-87-1 5747 C00047 5962 Reference-3399 L-Methionine Positive C5 H11 N O2 S 149.05113 6.395 HMDB0000696 63-68-3 5907 C00073 6137 L-Phenylalanine Positive C9 H11 N O2 165.079 5.01 HMDB0000159 63-91-2 5910 C00079 6140 Reference-8 L-Proline Positive C5 H9 N O2 115.06323 7.22 HMDB0000162 147-85-3 128566 C00148 145742 L-Serine Positive C3 H7 N O3 105.04265 9.141 HMDB0000187 56-45-1 5736 C00065 5951 Reference-480 L-Threonine Positive C4 H9 N O3 119.05824 8.221 HMDB0000167 72-19-5 6051 C00188 6288 Reference-1826 L-Tryptophan Positive C11 H12 N2 O2 204.08991 6.756 HMDB0000929 73-22-3 6066 C00078 6305 Reference-1830 L-Tyrosine Positive C9 H11 N O3 181.0739 7.583 HMDB0000158 60-18-4 5833 C00082 6057 Reference-2255 L-Valine Positive C5 H11 N O2 117.07891 7.013 HMDB0000883 72-18-4 6050 C00183 6287 Reference-2570 Malic acid Negative C4 H6 O5 134.02162 9.929 HMDB0000744 6915-15-7 510 C00711 525 Malonic acid Negative C3 H4 O4 104.01105 7.154 HMDB0000691 141-82-2 844 C00383 867 Reference-1319 Methionine sulfoxide Positive C5 H11 N O3 S 165.046 7.66 HMDB0002005 62697-73-8 824 847 Reference-487 Methyl indole-3-acetate Negative C11 H11 N O2 189.07924 2.816 Reference-489 Myo-inositol Negative C6 H12 O6 180.06355 9.985 HMDB0000211 87-89-8 10239179 C00137 Myristic Acid Negative C14 H28 O2 228.20928 1.342 HMDB0000806 544-63-8 10539 C06424 11005 N-(2-hydroxyphenyl)acetamide Positive C8 H9 N O2 151.06335 6.743 Autoprocessed-2388 N6,N6,N6-Trimethyl-L-lysine Positive C9 H20 N2 O2 188.15248 12.006 HMDB0001325 19253-88-4 389120 C03793 440120 Reference-909 N6-Acetyl-L-lysine Positive C8 H16 N2 O3 188.1159 7.434 HMDB0000206 692-04-6 83801 C02727 92832 Reference-501 N-Acetylglutamic acid Negative C7 H11 N O5 189.06391 8.755 HMDB0001138 1188-37-0 180 C00624 185 N-Acetyl-L-alanine Negative C5 H9 N O3 131.05829 3.11 HMDB0000766 97-69-8 79449 88064 N-Acetylornithine Positive C7 H14 N2 O3 174.10047 7.829 HMDB0003357 6205-08-9 388369 C00437 439232 Reference-513 N-Benzylformamide Positive C8 H9 N O 135.06843 7.598 Reference-817 Nicotinamide Positive C6 H6 N2 O 122.04798 2.782 Reference-517 N-Phenylacetylglutamine Positive C13 H16 N2 O4 264.1108 1.857 Reference-541 octanoate radical Negative C8 H16 O2 144.11504 1.551 HMDB0062511 74-81-7 119389 Oleic Acid Negative C18 H34 O2 282.25618 1.309 HMDB0000207 112-80-1 393217 C00712 445639 Reference-10 Oleoyl-L-α-lysophosphatidic acid Negative C21 H41 O7 P 436.25947 1.716 Reference-1474 Ornithine Positive C5 H12 N2 O2 132.08984 12.478 HMDB0000214 3184-13-2 6026 C00077 6262 Reference-531 Oxoglutaric acid Negative C5 H6 O5 146.02165 9.606 HMDB0000208 328-50-7 50 C00026 51 Palmitic Acid Negative C16 H32 O2 256.24062 1.328 HMDB0000220 57-10-3 960 C00249 985 Palmitoyl sphingomyelin Positive C39 H79 N2 O6 P 702.56699 1.47 HMDB0061712 Reference-4865 Palmitoylcarnitine Positive C23 H45 N O4 399.33435 1.708 Reference-2936 Pantothenic acid Negative C9 H17 N O5 219.11088 3.202 HMDB0000210 79-83-4 963 C00864 988 Reference-536 Pentadecanoic acid Negative C15 H30 O2 242.22495 1.334 HMDB0000826 1002-84-2 13249 C16537 13849 Reference-3102 Phloroglucinol Positive C6 H6 O3 126.03172 8.359 Reference-2546 Pipecolic acid Positive C6 H11 N O2 129.07901 7.001 HMDB0000070 535-75-1 826 C00408 849 Reference-548 Propionylcarnitine Positive C10 H19 N O4 217.13144 4.55 HMDB0000824 17298-37-2 96904 C03017 107738 Reference-884 Pseudouridine Negative C9 H12 N2 O6 244.06978 6.819 HMDB0000767 1445-07-4 14319 C02067 15047 Reference-333 Pyroglutamic acid Negative C5 H7 N O3 129.04261 4.69 HMDB0000267 98-79-3 7127 C01879 7405 Pyruvic acid Negative C3 H4 O3 88.01613 2.856 HMDB0000243 127-17-3 1031 C00022 1060 Reference-1264 Quinolinic acid Negative C7 H5 N O4 167.02199 9.368 HMDB0000232 89-00-9 1037 C03722 1066 Reference-1262 Salicylic acid Negative C7 H6 O3 138.03174 1.782 HMDB0001895 69-72-7 331 C00805 338 Reference-643 Sarcosine Positive C3 H7 N O2 89.0477 8.075 HMDB0000271 107-97-1 1057 C00213 1088 Shikimic acid Negative C7 H10 O5 174.05296 8.099 HMDB0003070 138-59-0 8412 C00493 8742 Skatole Positive C9 H9 N 131.07349 6.749 Reference-215 S-Methyl-L-cysteine-S-oxide Positive C4 H9 N O3 S 151.0303 6.811 Reference-6237 Sorbic acid Negative C6 H8 O2 112.05256 1.843 Reference-2754 Stearidonic Acid Positive C18 H28 O2 276.20876 1.243 HMDB0006547 20290-75-9 4471933 C16300 5312508 Succinic acid Negative C4 H6 O4 118.02673 9.34 HMDB0000254 110-15-6 1078 C00042 1110 Sucrose Negative C12 H22 O11 342.11671 8.955 HMDB0000258 57-50-1 5768 C00089 5988 Reference-1469 Symmetric dimethylarginine Positive C8 H18 N4 O2 202.14308 11.71 HMDB0003334 30344-00-4 147942 169148 Taurine Negative C2 H7 N O3 S 125.0147 8.423 HMDB0000251 107-35-7 1091 C00245 1123 Reference-654 Taurochenodeoxycholic acid Negative C26 H45 N O6 S 499.29789 1.465 Reference-1398 Testosterone sulfate Negative C19 H28 O5 S 368.16621 1.306 HMDB0002833 651-45-6 106493 119207 Reference-7220 Theophylline Negative C7 H8 N4 O2 180.0649 2.72 HMDB0001889 58-55-9 2068 C07130 2153 Reference-2 trans-3-Hydroxycotinine Positive C10 H12 N2 O2 192.0899 1.845 Reference-730 Trigonelline Positive C7 H7 N O2 137.04764 6.354 HMDB0000875 535-83-1 5369 C01004 5570 Reference-806 Trimethylamine N-oxide Positive C3 H9 N O 75.06835 5.146 HMDB0000925 1184-78-7 1113 C01104 1145 Uric acid Negative C5 H4 N4 O3 168.02842 7.419 HMDB0000289 69-93-2 1142 C00366 1175 Reference-753 Uridine Negative C9 H12 N2 O6 244.06975 4.682 HMDB0000296 58-96-8 5807 C00299 6029 Reference-1408 Urocanic acid Positive C6 H6 N2 O2 138.04299 6.624 HMDB0000301 104-98-3 643824 C00785 736715 Reference-770 Xylitol Negative C5 H12 O5 152.06863 7.076 Reference-3192 α,α-Trehalose Negative C12 H22 O11 342.11664 9.544 Reference-1481 β-D-Glucopyranuronic acid Negative C6 H10 O7 194.0428 8.381 Reference-1214 Υ-Aminobutyric acid (GABA) Negative C4 H9 N O2 103.06345 7.809 Reference-796 METABOLITES_END #END