#METABOLOMICS WORKBENCH vanvlietphd_20240605_093833 DATATRACK_ID:4903 STUDY_ID:ST003254 ANALYSIS_ID:AN005333 PROJECT_ID:PR002020 VERSION 1 CREATED_ON June 11, 2024, 2:41 pm #PROJECT PR:PROJECT_TITLE Analysis of Pasture-Fed vs Grain-Fed Meat in North American Ruminants PR:PROJECT_SUMMARY The goal of this work was to compare meat metabolomes (pectoralis profundus) of PR:PROJECT_SUMMARY Black Angus cattle from two commercial US beef finishing systems PR:PROJECT_SUMMARY (pasture-finished on Western U.S. rangeland; n=18 and grain-finished in a PR:PROJECT_SUMMARY Midwest U.S. feedlot; n=18). All analyzed samples (pasture-finished and PR:PROJECT_SUMMARY grain-finished) were from cattle harvested in September-October of 2020 and had PR:PROJECT_SUMMARY a Black Angus genetic background. The pasture-finished animals were between PR:PROJECT_SUMMARY 25-27 months of age, while the grain-finished animals ranged from 18-22 months PR:PROJECT_SUMMARY of age at time of slaughter. All cattle were processed in USDA-inspected PR:PROJECT_SUMMARY slaughter facilities and the researchers worked with the producers to collect PR:PROJECT_SUMMARY meat samples (Pectoralis profundus) from 18 individual animals (n=18) per group. PR:PROJECT_SUMMARY Metabolomics analysis was performed by Metabolon (Morrisville, NC). Statistical PR:PROJECT_SUMMARY analyses were performed in ArrayStudio/Jupyter Notebook, MetaboAnalyst, and R. PR:INSTITUTE Duke University PR:DEPARTMENT School of Medicine PR:LABORATORY Duke Molecular Physiology Institute PR:LAST_NAME van Vliet PR:FIRST_NAME Stephan PR:ADDRESS 300 N Duke St, Durham, NC 27701 PR:EMAIL stephan.vanvliet@usu.edu PR:PHONE 2177785001 PR:FUNDING_SOURCE USDA [grant no. 58-3064-0-003;2021-67034-35118] and the Dixon Water Foundation #STUDY ST:STUDY_TITLE The impact of grass- and grain-finishing on metabolomic profiles of North ST:STUDY_TITLE American Black Angus Beef cattle. ST:STUDY_SUMMARY The goal of this study was to compare meat metabolomes (pectoralis profundus) of ST:STUDY_SUMMARY Black Angus cattle from two commercial US beef finishing systems ST:STUDY_SUMMARY (pasture-finished on Western U.S. rangeland; n=18 and grain-finished in a ST:STUDY_SUMMARY Midwest U.S. feedlot; n=18). ST:INSTITUTE Duke University ST:DEPARTMENT School of Medicine ST:LABORATORY Duke Molecular Physiology Institute ST:LAST_NAME van Vliet ST:FIRST_NAME Stephan ST:ADDRESS 300 N Duke St, Durham, NC 27701 ST:EMAIL stephan.vanvliet@usu.edu ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 36 ST:PHONE 2177785001 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Bos taurus SU:TAXONOMY_ID 9913 SU:AGE_OR_AGE_RANGE 18-27 months #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 - DUKE-17570 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17571 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17572 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17573 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17574 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17575 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17576 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17577 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17578 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17579 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17580 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17581 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17582 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17583 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17584 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17585 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17586 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17587 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17588 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17589 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17590 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17591 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17592 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17593 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17594 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17595 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17596 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17597 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17598 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17599 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17600 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17601 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17602 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17603 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17604 Sample source:Bovine_Meat | Factor:Grass Species=Bos Taurus SUBJECT_SAMPLE_FACTORS - DUKE-17605 Sample source:Bovine_Meat | Factor:Grain Species=Bos Taurus #COLLECTION CO:COLLECTION_SUMMARY All cattle were processed in USDA-inspected slaughter facilities and the CO:COLLECTION_SUMMARY researchers worked with the producers to collect meat samples (Pectoralis CO:COLLECTION_SUMMARY profundus) from 18 individual animals (n=18) per group for both the grass-fed CO:COLLECTION_SUMMARY and grain-fed group. Upon arrival at the lab, all meat samples were stored in a CO:COLLECTION_SUMMARY -40°C freezer and processed for analysis within 3 weeks of arrival. The meat CO:COLLECTION_SUMMARY samples were ground individually in a commercial meat grinder, and patties CO:COLLECTION_SUMMARY (112g) were cooked in a commercial oven (175 °C) until the internal temperature CO:COLLECTION_SUMMARY of the patties registered at 71 °C as determined by a meat thermometer. CO:COLLECTION_SUMMARY Thereafter ~2 grams from the center of each patty were obtained (n = 18 CO:COLLECTION_SUMMARY pasture-finished beef; n = 18 for grain-finished beef), immediately frozen in CO:COLLECTION_SUMMARY liquid nitrogen, and stored at -80 degrees °C until further analysis. CO:SAMPLE_TYPE Muscle CO:COLLECTION_METHOD Shipment on dry ice CO:COLLECTION_LOCATION Columbus MT and Aberdeen, SD CO:COLLECTION_FREQUENCY Once CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS Vacuum-sealed bags CO:STORAGE_VIALS Cryovials #TREATMENT TR:TREATMENT_SUMMARY All analyzed samples (pasture-finished and grain-finished) were from cattle TR:TREATMENT_SUMMARY harvested in September-October of 2020 and had a Black Angus genetic background. TR:TREATMENT_SUMMARY The pasture-finished animals were between 25-27 months of age, while the TR:TREATMENT_SUMMARY grain-finished animals ranged from 18-22 months of age at time of slaughter. The TR:TREATMENT_SUMMARY pasture-finished beef samples were sourced from Alderspring Ranch in May, Idaho, TR:TREATMENT_SUMMARY USA which employs adaptive grazing practices during rearing and finishing. TR:TREATMENT_SUMMARY During the spring/summer, the animals were rotationally grazed through 70 square TR:TREATMENT_SUMMARY miles of certified organic mountain rangeland in the Salmon Challis National TR:TREATMENT_SUMMARY Forest, ID where they had access to over 500 grasses, forbs, and shrub species TR:TREATMENT_SUMMARY from which to choose their diets. During the fall and winter, the cattle grazed TR:TREATMENT_SUMMARY organic home ranch pastures and/or ate certified organic hay at Alderspring TR:TREATMENT_SUMMARY Ranch, located at the Pahsimeroi Valley. The hay was harvested primarily from TR:TREATMENT_SUMMARY meadows at Alderspring Ranch and contained an estimated 20-40 different plant TR:TREATMENT_SUMMARY species, with dominant ones being dandelion grass (Taraxacum officinale), TR:TREATMENT_SUMMARY orchard grass (Dactylis glomerata), Kentucky bluegrass (Poa pratensis), sanfoin TR:TREATMENT_SUMMARY (Onobrychis viciifolia), alfalfa (Medicago sativa), and clover (Trifolium). The TR:TREATMENT_SUMMARY grain-finished beef samples were purchased from a distributor near Aberdeen, TR:TREATMENT_SUMMARY South Dakota, USA, who procure cattle from local feeder/finishing operations TR:TREATMENT_SUMMARY located within ~ 300 km from Aberdeen, SD. During the cow-calf and stocker TR:TREATMENT_SUMMARY phase, the cattle grazed on native pastures owned or leased by the TR:TREATMENT_SUMMARY feeder/finishing operations in Northern South Dakota, USA. The pastures TR:TREATMENT_SUMMARY contained an estimated 20-30 plant species, with dominant ones being big or sand TR:TREATMENT_SUMMARY bluestem (Andropogon spp), crested wheatgrass (Agropyron cristatum), annual TR:TREATMENT_SUMMARY brome (Bromus spp), blue grama (Bouteloua sp) and clover (Trifolium spp). During TR:TREATMENT_SUMMARY the finishing phase, the grain-finished cattle were kept in a feedlot located at TR:TREATMENT_SUMMARY the same feeding/finishing operation for ~ 130 days. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples analyzed for untargeted metabolomic profiling through collaborations SP:SAMPLEPREP_SUMMARY with Metabolon (Morrisville, NC). One hundred (100 mg) was weighed out for each SP:SAMPLEPREP_SUMMARY sample and recovery standards were added for quality control purposes. Proteins SP:SAMPLEPREP_SUMMARY were subsequently precipitated with methanol under vigorous shaking for 2 min SP:SAMPLEPREP_SUMMARY (Glen Mills Geno Grinder 2000, Clifton, NJ, USA) followed by centrifugation SP:SAMPLEPREP_SUMMARY (15,000 × g). The resulting extract was divided into five fractions: two for SP:SAMPLEPREP_SUMMARY analysis by separate reverse phase (RP)/UPLC-MS/MS methods with positive ion SP:SAMPLEPREP_SUMMARY mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with SP:SAMPLEPREP_SUMMARY negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion SP:SAMPLEPREP_SUMMARY mode ESI, and one sample for backup. Sample extracts were placed briefly on a SP:SAMPLEPREP_SUMMARY TurboVap (Zymark) to remove the organic solvent and reconstituted in mobile SP:SAMPLEPREP_SUMMARY phases described below. The UPLC-MS/MS platform utilized a Waters Acquity UPLC SP:SAMPLEPREP_SUMMARY with Waters UPLC BEH C18-2.1×100 mm, 1.7 μm columns and a Thermo Scientific SP:SAMPLEPREP_SUMMARY Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated SP:SAMPLEPREP_SUMMARY electrospray ionization (HESI-II) source and Orbitrap mass analyzer. One aliquot SP:SAMPLEPREP_SUMMARY was analyzed using acidic positive ion conditions, which was chromatographically SP:SAMPLEPREP_SUMMARY optimized for more hydrophilic compounds. The extract was gradient eluted from a SP:SAMPLEPREP_SUMMARY C18 column (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm) using water and methanol, SP:SAMPLEPREP_SUMMARY containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid (FA). The SP:SAMPLEPREP_SUMMARY second aliquot was also analyzed using acidic positive ion conditions; however, SP:SAMPLEPREP_SUMMARY it was chromatographically optimized for more hydrophobic compounds. The extract SP:SAMPLEPREP_SUMMARY was gradient eluted from the same C18 column using methanol, acetonitrile, SP:SAMPLEPREP_SUMMARY water, 0.05% PFPA and 0.01% FA. The third aliquot was analyzed using basic SP:SAMPLEPREP_SUMMARY negative ESI-optimized conditions using a separate dedicated C18 column. The SP:SAMPLEPREP_SUMMARY basic extracts were gradient eluted from the column using methanol and water SP:SAMPLEPREP_SUMMARY with 6.5 mmol/L Ammonium Bicarbonate at pH 8. The fourth aliquot was analyzed SP:SAMPLEPREP_SUMMARY via negative ESI following elution from a HILIC column (Waters UPLC BEH Amide SP:SAMPLEPREP_SUMMARY 2.1x150 mm, 1.7 µm) using a gradient consisting of water and acetonitrile with SP:SAMPLEPREP_SUMMARY 10 mmol/L Ammonium Formate, pH 10.8. The MS analysis alternated between MS and SP:SAMPLEPREP_SUMMARY data-dependent MSn scans using dynamic exclusion, while the scan range covered SP:SAMPLEPREP_SUMMARY m/z 70–1000 at a resolving power of R=35,000 optimized at fifty percent of the SP:SAMPLEPREP_SUMMARY maximum peak height (FWHM). Metabolites were identified by automated comparison SP:SAMPLEPREP_SUMMARY of the ion features in the samples to a reference library of chemical standard SP:SAMPLEPREP_SUMMARY entries that considered the retention time, molecular weight (m/z), preferred SP:SAMPLEPREP_SUMMARY adducts, in-source fragments, and associated MS spectra77. The data were curated SP:SAMPLEPREP_SUMMARY by visual inspection for quality control using Metabolon’s proprietary SP:SAMPLEPREP_SUMMARY software. Library matches for each compound were checked for each sample and SP:SAMPLEPREP_SUMMARY corrected if necessary. Peaks were quantified using area-under-the-curve. A data SP:SAMPLEPREP_SUMMARY normalization step was performed to correct for variation resulting from SP:SAMPLEPREP_SUMMARY instrument inter-day tuning differences by setting the medians to equal one SP:SAMPLEPREP_SUMMARY (1.00) and normalizing each data point proportionately (termed “block SP:SAMPLEPREP_SUMMARY correction”). This preserved variation between samples while allowing SP:SAMPLEPREP_SUMMARY metabolites of different raw peak areas to be compared on a similar graphical SP:SAMPLEPREP_SUMMARY scale. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD Methanol and methanol/water/dichloromethane SP:EXTRACT_STORAGE On ice SP:SAMPLE_SPIKING Deuterated standards #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH polar (LC/MS Pos early) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:SOLVENT_B 100% methanol; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 5% B to 80% B over 3.35 minutes CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 40-50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolon (LC/MS Pos early) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Arbitrary Units MS_METABOLITE_DATA_START Samples DUKE-17570 DUKE-17571 DUKE-17572 DUKE-17573 DUKE-17574 DUKE-17575 DUKE-17576 DUKE-17577 DUKE-17578 DUKE-17579 DUKE-17580 DUKE-17581 DUKE-17582 DUKE-17583 DUKE-17584 DUKE-17585 DUKE-17586 DUKE-17587 DUKE-17588 DUKE-17589 DUKE-17590 DUKE-17591 DUKE-17592 DUKE-17593 DUKE-17594 DUKE-17595 DUKE-17596 DUKE-17597 DUKE-17598 DUKE-17599 DUKE-17600 DUKE-17601 DUKE-17602 DUKE-17603 DUKE-17604 DUKE-17605 Factors Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grain putrescine 0.912802877 0.932709607 0.668591246 1.233466889 2.080217393 0.605582968 1.026617134 0.961766385 1.711842742 1.191257169 1.256183038 0.813638133 0.748492728 0.98907299 0.874502587 1.12035637 1.325807093 0.777679947 0.499251278 0.982993242 1.435243442 1.062729636 1.561116454 0.967350868 2.032031287 1.064166519 1.340231829 1.145142097 0.800654066 1.347895497 0.657877367 1.01092701 0.862304656 0.855195359 2.146291604 0.444762102 spermidine 0.830482623 1.509865696 1.050293155 2.659529933 0.950414762 0.864481092 0.853555728 1.681547442 0.812779173 0.412610631 1.1852962 0.442038858 0.397127076 1.103956462 0.713506837 1.209738115 1.086578608 0.992512797 0.677872832 0.793473782 1.392573096 0.974729441 0.975097568 2.729538091 1.002596114 0.505559398 1.428336074 0.844344785 1.040077138 1.054104421 1.616350365 0.742926436 1.129813906 1.089248731 1.077155673 0.997403886 5,6-dihydrothymine 0.902491264 0.534085506 1.89194878 1.248772271 0.933300123 0.347825438 0.347825438 1.249077135 1.292989342 1.659176722 0.951477848 0.49937827 0.347825438 1.654057588 0.347825438 1.434226068 0.988589624 0.575653497 0.347825438 1.742215407 1.011410376 1.558513609 1.372766622 0.347825438 1.278359075 0.942891039 0.471535682 0.793415828 1.678149043 0.619986028 0.759562214 0.906221642 0.347825438 1.071859876 1.419693747 0.829999604 guanine 0.620098457 2.314479697 1.511177311 1.208368398 0.194639993 1.23763911 1.273942932 0.411822622 0.201985609 1.002350767 0.789713079 0.434038824 0.211488884 0.701137679 1.180318163 0.966453205 1.123904505 2.604435054 3.068109408 2.426930305 0.866225024 0.27462824 1.10512826 1.074547395 0.696491852 0.730322451 1.28081741 1.252946526 0.390408747 1.457982478 0.997649233 0.543819194 1.158958977 0.414358006 0.742770427 2.1876738 N6,N6,N6-trimethyllysine 1.20693207 0.8638485 0.757449251 1.016661788 1.327850798 0.795898421 0.824442955 1.230733044 1.015196335 0.994684761 1.227776456 0.788151308 0.557918087 1.252571241 0.746826907 1.33521518 1.241849154 0.810102604 0.686646154 0.914086339 1.547814532 0.738267917 1.098096813 0.945605643 1.080342897 1.005315239 1.325730448 0.981180652 1.034442822 0.706989923 1.223101395 0.909543066 1.100464731 0.753762 1.372192578 0.524520318 N-acetylputrescine 2.417062867 1.150416789 0.617114718 0.747717717 1.517647675 0.695276197 0.6511393 0.946187127 1.370830689 0.885899993 1.859246436 0.819696772 0.613264161 1.073843416 0.811555069 1.167354705 1.132558028 0.734426355 0.613465331 1.082769964 1.515320058 0.741263289 1.477762257 0.751596607 1.346134993 0.727806174 1.259347304 0.858927681 1 1.19229407 0.689558447 1.023728098 1.155375196 0.80111975 1.560668223 0.613264161 adenosine 5'-diphosphate (ADP) 0.953124875 0.765462573 1.284904373 1.341438653 0.984318789 0.996423598 0.912687622 0.558381295 0.855354757 1.661659602 0.878758155 1.095572589 0.150969905 1.003920453 1.263818531 0.711953855 1.174507236 1.321361404 1.003576402 0.89504703 0.945746521 1.559733339 0.525233889 0.81120237 1.054316683 0.698313498 1.312818328 0.588855533 0.898346894 1.139721868 1.150385471 1.234723221 1.014332439 1.475201014 1.310332864 0.989705097 5-methylthioadenosine (MTA) 0.311389518 1.577990899 0.352382183 0.206660279 0.907256792 0.828106144 1.108302169 0.335789207 0.234528922 2.277774897 0.551542202 1.35383288 0.206660279 0.798358657 1.584769589 1.412990392 1.484078169 1.228982816 0.808319915 1.082711851 1.746121856 0.739177953 1.942363022 0.278917578 0.206660279 1.992917985 1.07763272 1.615269916 0.323365647 2.759176822 0.396148553 1.807969945 1.139526151 0.33685762 0.89874623 0.92236728 adenosine 5'-diphosphoribose (ADP-ribose) 0.789423901 1.29571495 0.951430368 0.650096021 1.192982683 0.637862883 0.576245704 0.987891473 0.361595277 1.271244614 0.515752557 1.53131566 0.627162378 1.428677295 1.465179006 1.024081277 1.636263759 0.816938437 0.766397625 1.070271384 1.539130585 0.971596442 1.433865504 0.441444151 1.650823127 0.99302867 1.191993414 1.348630973 0.740063209 1.00697133 0.487821554 1.310890264 1.648169763 0.661758641 1.166188401 0.597022141 AICA ribonucleotide 0.369484559 1.281508147 0.686091385 0.997384823 0.490637336 0.624715991 0.717595713 0.50818883 1.145943499 1.785215495 1.08773906 2.655452647 0.279250172 0.809147676 1.082528289 1.001079049 0.789984071 0.9758759 0.853685199 1.041276091 1.180274114 1.268969239 1.581014683 1.186731177 1.723376363 1.066992327 0.754831733 1.715180287 1.403484997 2.032068332 0.728475509 1.891856917 0.480803298 0.969703189 0.998920951 0.993183776 arginine 1.03500167 0.948427099 1.036612361 1.281617831 1.080639154 1.093653 0.891465653 0.982640134 0.853566401 0.657700576 0.959290516 0.961372415 0.827270793 1.053620064 0.888095259 1.017359866 1.207436233 1.14849452 0.929248438 0.903292296 1.159360386 1.089194349 0.926311088 1.170435941 0.622730278 0.872254275 0.975505774 1.055223966 0.981487925 0.860159554 1.080272583 1.074869587 1.106688306 1.120929649 1.028693675 0.802103476 argininosuccinate 2.515125108 0.843362308 0.814806947 3.090190832 3.299735546 0.636862917 0.795282383 1.852082978 1.507570894 0.529564659 1.257698244 0.779977227 1.010429587 2.084182618 0.643045718 2.112807994 3.641645581 0.464981855 0.548325499 1.183747886 1.661708418 0.587133018 0.989570413 0.670904227 2.061557378 0.801595488 1.574435596 0.907207867 1.55817298 0.305422413 1.543820049 0.922649161 3.151877019 0.666005171 2.302525347 0.395512562 aspartate 1.920443182 0.487618006 0.406784225 1.222684436 1.290083448 0.786859103 0.331562003 1.474679675 1.565400776 0.385507984 1.626281658 0.632834967 0.521353771 1.451003612 0.264177832 1.562604723 1.906175236 0.718879181 0.639857997 0.901949881 1.358666539 1.003618028 1.301735213 1.092341608 1.518079103 0.509399272 1.238540901 0.323992445 2.067650296 0.355137219 0.984689615 0.500854994 2.016475317 0.996381972 1.309143125 0.573806676 beta-alanine 0.708281048 0.996740861 1.57746089 1.182832576 0.863975553 0.861541822 1.398452452 0.729730346 1.053629248 1.003259139 0.816426366 0.88720421 0.620451614 1.240475591 0.845664641 1.943643576 1.19041833 1.091506269 0.900450437 0.926859624 1.183277931 1.497206485 0.918181711 0.982134379 1.10161163 0.902524481 1.223152122 0.910774131 1.556276973 0.985409396 1.189754146 1.420323568 1.27883035 0.970313016 1.17807526 0.696101852 carnosine 1.037604495 1.076481206 1.098230469 1.178976103 0.936954693 1.035822983 1.050582208 0.961111658 0.993178675 0.968011287 1.0068108 1.099825495 0.682343646 1.030020219 0.945731489 1.010339537 1.01154307 0.999645245 1.000354755 0.895747326 1.08330848 0.995011224 1.054208149 1.126582523 0.937332844 0.892190229 1.031342271 0.988580018 0.974756822 0.945433429 0.94105791 1.000842036 0.989185084 1.029974046 0.971969895 0.954302054 choline phosphate 0.928671794 0.668548741 0.911784775 1.250414804 0.816145635 0.948279496 0.98208151 1.312261314 1.139002602 1.148937328 1.268735528 0.729755914 1.060293958 0.880289022 1.088878323 1.280251901 0.726357155 1.107041282 0.80017435 0.99894452 0.840430939 1.313671213 0.777440205 1.273522563 0.800514837 1.086462548 1.002231303 0.740311812 1.137849788 0.887358093 0.948675956 1.21861356 1.129604242 1.013730055 0.912263645 1.00105548 creatinine 0.887414924 1.147195973 1.019975916 1.048737047 0.862687583 1.019278738 0.947981102 1.010923527 0.916961691 1.055442902 1.008548998 0.931699581 0.680461532 0.981184357 0.894083535 1.07807966 0.996576589 1.034127115 0.919545318 0.839639167 0.974693455 1.140250052 1.158256962 1.084563474 1.052897355 0.785985791 1.02908698 0.892902624 0.987112707 1.119425989 1.002808232 1.047472759 0.997191768 0.914507853 0.965200972 1.060820152 cysteinylglycine 1.131363951 0.98129813 0.624439551 1.150705033 1.127331289 0.705433792 0.664182163 1.070364579 1.360498145 0.950819095 1.732526463 1.07459632 0.570432367 1.363456726 0.563167003 1.081257363 1.178710564 0.748588413 0.606809805 0.964260829 1.101437477 0.644880492 0.994834816 1.036574019 1.144342946 0.779362018 1.08979501 0.941901578 0.948560798 0.766781113 1.074862006 0.679270921 1.005165184 1.076738139 1.098422007 0.730733674 2'-deoxycytidine 5'-monophosphate 1.262800378 0.896809035 0.364451448 0.364451448 1.367772297 0.924260904 0.364451448 1.802857441 2.279642082 0.364451448 2.071972109 0.364451448 0.636091832 0.84380498 0.364451448 1.601663662 1.104975516 0.364451448 0.58539762 0.465976592 1.075739096 0.364451448 0.374244894 0.923987465 0.649555121 0.364451448 1.334801271 0.364451448 1.429353712 0.364451448 1.864978539 0.463637966 0.364451448 0.455578702 1.782558169 0.364451448 dihydroxyacetone phosphate (DHAP) 0.989070951 1.420223328 1.582988164 1.519205126 1.16342758 0.901131403 0.853425276 1.17612694 0.969811469 0.596673911 1.134196513 0.255718103 0.353652674 0.581496615 0.64209908 1.308070421 1.336358486 1.199860569 0.770324411 1.111090222 1.504776846 1.190564694 1.058095605 1.010929049 0.332146145 0.499756645 1.337449097 0.567773967 1.06989435 0.849373011 0.939286331 0.680982078 1.403406377 1.06842973 0.882939094 0.919890211 homocysteine 0.492506668 0.938088007 1.0377838 1.13006317 0.781096027 1.290261456 1.27315809 0.689003569 0.620537706 1.42102478 0.570443453 1.774271595 0.320244591 0.820665296 1.369483032 0.823806031 0.785064384 1.523907576 1.194168162 0.797477178 0.820051551 1.14008533 0.513737725 1.232796743 0.600321489 1.495124048 1.020526614 1.597253374 0.61023242 1.518565876 0.63359979 1.491724395 0.979473386 1.576845649 1.021003086 0.851095182 gamma-glutamylglutamate 2.237436057 1.169468601 0.446889311 0.260350287 2.317757357 0.423229684 0.897515955 1.205845026 1.767250682 0.586838644 1.548506163 0.994380298 0.246762034 2.141437689 0.534826561 1 2.092312189 0.372400857 0.246762034 0.963981048 2.208223716 0.370612881 1.405958906 0.537608399 2.679526576 0.246762034 1.876886632 0.59019049 1.512935423 0.393485092 1.902297696 0.45550095 1.420501437 0.561704667 1.470508136 0.246762034 glycine 0.993659492 0.954647926 0.963994352 1.143326821 1.261858548 0.88146808 0.84873139 1.071443392 1.170941657 0.736680511 1.128369343 0.877326295 0.563631562 1.004361931 0.733610931 1.14792406 1.265444946 0.960614831 0.753968904 1.106675827 1.232950157 1.008048814 1.280653438 1.079096995 1.393840579 0.814317434 1.253704203 0.849934599 1.040545386 0.950154226 1.088521935 0.901706006 0.995638069 0.891920316 1.129397278 0.696167836 guanidinoacetate 1.06385742 1.271202951 0.658394978 0.861995204 1.230326472 0.550055105 0.567267853 1.855065483 1.288424056 0.482536672 1.0550844 0.648028476 0.591727408 1.147811938 0.580868 1.560905645 1.131415195 0.511133532 0.521684925 1.068626043 1.05245333 0.808756956 1.101066259 0.94754667 1.431214497 0.599959618 1.19175246 0.536877535 1.281544991 0.50382557 1.174641433 0.822058262 1.209968142 0.497175019 1.216175526 0.54342657 histamine 1.135051805 0.96630852 1.512312294 0.827047749 1.287138136 1.070000657 0.710665002 1.196140831 2.016486526 0.631628791 1.2314475 0.96856683 0.809984315 1.091390764 0.486353105 1.454462102 0.858603332 1.209297329 0.789178275 0.862872036 1.294371868 1.542521966 0.90308454 0.892737985 0.894997133 0.629572918 1.094573162 0.719701712 1.129722247 0.928592006 1.22420852 0.72579171 1.131418946 1.03143317 1.408092537 0.609436762 hypotaurine 1.659980931 0.496832052 1.17862919 0.744826178 0.978673229 1.570416893 0.868053837 0.543016869 1.150778279 0.901932253 1.65984706 0.986340562 0.732960464 1.179664911 0.66585514 1.013659438 1.087455398 1.541766054 1.223454896 1.26019283 1.361988347 1.237960385 0.97210019 0.612841466 0.963956021 0.925815776 1.227516781 1.163030157 0.899524596 0.970405313 0.883896539 0.797975822 1.080476246 1.173141671 1.046564306 0.859243987 isoleucine 1.02656379 0.94985165 1.109972529 1.328347067 0.996775823 1.054866285 0.839676037 1.002552229 1.01804784 0.803756825 0.968141502 0.868353165 0.648710628 0.96375566 0.799777367 0.972605294 1.020988238 1.176440095 1.011524584 0.828191198 1.026465695 1.195921855 0.963595531 1.109397548 1.045633027 0.751818439 1.153650292 0.893269183 1.033759076 0.983232645 1.071781479 0.997447771 1.058683336 1.135305439 0.985993337 0.902874431 citrulline 1.364382122 2.337262744 0.572766007 0.618102946 2.926190935 0.521668699 0.831584165 1.049513127 3.21081477 0.916766076 2.890644766 0.921181333 0.840536152 0.902665028 0.921302361 1.268235139 2.003261618 0.606073372 0.465093296 1.906803672 1.907109007 0.623262208 2.105534674 0.698483066 6.647186844 0.73119768 3.607704118 0.383238888 1.088468855 1.067555105 1.084982671 1.188294437 0.950486873 0.946970505 2.482305747 0.788131497 saccharopine 0.478621127 0.531210342 1.135678745 1.322543991 1.11863071 0.314722652 1.043256367 1.443069691 0.929504544 2.338845047 1.058954447 2.020431801 0.351817421 0.438008103 1.606795404 1.307055044 1.265900685 0.804144258 0.247538961 0.715809805 1.212337913 0.835199547 0.821002402 0.956743633 0.913548907 2.300635043 1.572244063 3.062535082 1.079911936 1.551715836 0.772541078 0.914530499 1.476017115 0.344275525 0.8552374 0.85517946 leucine 1.035055346 0.897233327 1.110769721 1.410303943 1.019839458 1.073561485 0.784122968 1.000059622 1.007561947 0.818691265 1.02344285 0.837146435 0.643154055 0.959404355 0.78804343 0.985347679 1.022778508 1.146871515 0.968640616 0.830470739 1.079148216 1.16223547 0.963585714 1.170294042 1.059339606 0.722950054 1.101670875 0.860246239 0.999940378 0.999101503 1.074359922 0.942609959 1.095241229 1.128476763 0.951540632 0.926798682 lysine 1.097657579 0.840604327 0.971445753 1.127710713 1.197244736 0.987330013 0.855648704 1.015472406 0.675557792 0.794340892 1.041617389 0.892511468 0.738156139 1.021925914 0.78785825 1.03428086 1.077063413 1.021652221 0.891948914 0.879508732 1.092387948 1.084293847 0.982517566 1.012669987 1.243985216 0.839591901 1.095997216 0.923458576 0.960700115 0.831625058 1.115530161 0.97113354 1.083795232 1.019151435 1.079977323 0.735848895 methionine 1.044463485 0.809698666 1.277668427 1.718779248 0.995222365 1.200581752 0.820641197 0.899018164 1.012108595 0.755924269 0.917097283 0.826393086 0.526968893 0.883081331 0.747635598 0.986648606 1.033412217 1.255818362 1.108826729 0.774064652 1.109870251 1.383319966 0.909964174 1.244682263 1.052482778 0.665419363 1.134315467 0.815640999 0.964988838 1.079515228 1.004777635 0.920280087 1.091028829 1.281950334 1.005487516 0.886245269 nicotinamide 0.946471495 0.843345334 1.325614042 1.586402857 0.605094101 1.183365049 1.388305393 0.873566681 0.73648658 1.036231765 0.774131561 1.155498863 0.97593176 0.660680572 1.128423768 1.035260074 0.762182886 1.499497206 1.398061797 0.816737223 0.795093904 1.485683224 0.937947383 1.458074192 0.731948446 1.174557024 0.877098622 0.923729517 0.795636232 1.40613899 0.652198814 1.154846498 1.02406824 1.501017439 0.801380309 1.399167282 ornithine 1.049677605 1.103634573 0.535092344 0.447473961 1.77497305 0.740566232 0.518184897 1.377336241 1.318247736 1.733901879 1.315723862 0.605767994 0.466125911 1.51535623 0.680815481 1.673262558 1.44522939 0.476029941 0.621859049 0.950322395 1.497363806 0.792058085 1.257188547 0.504898331 1.725333272 0.831000108 1.756836404 0.869243714 1.188305187 0.898551685 1.407055166 0.83734249 1.305564655 0.632528603 1.785985041 0.406211469 glutathione, oxidized (GSSG) 0.985144946 0.97015063 0.633847936 1.005110626 1.1543526 0.773754745 0.94041187 0.832455916 0.92798305 1.224381411 0.962255058 1.363775049 0.622054971 1.443665901 0.886525419 1.444082117 1.18367847 0.826721427 0.746582604 1.074900725 1.221643923 0.925931626 1.15574116 1.05044816 1.249083729 0.982327853 1.459200158 0.994889374 1.083330626 0.751493258 1.223777155 1.144092597 1.314402612 0.911040437 1.446623189 0.797771579 phenylalanine 1.079577496 0.845336626 1.025747782 1.284796646 1.017947918 1.031740269 0.819868328 0.979402191 1.052508596 0.848790617 1.002332609 0.797204426 0.650505411 0.938592301 0.790245402 0.997667391 0.985816264 1.08950338 0.994552282 0.83865901 1.013000098 1.12869983 0.937342929 1.06765798 1.066888275 0.738303942 1.089578317 0.797884139 1.01210941 0.961864848 1.068860131 0.926507003 1.043412258 1.08897804 1.012568381 0.87373993 proline 1.084990681 0.779625208 1.066096558 1.258819011 1.187195995 0.921764378 0.842296451 0.946351701 1.026998976 0.854151739 1.035817593 0.830588879 0.664049826 0.927760196 0.749440007 1.074381605 1.307919706 0.881500818 0.800519691 0.783990653 1.128675723 1.154897554 1.022530731 1.015165965 1.302046735 0.882469126 1.088916883 0.836601384 1.132893128 0.850009262 1.134121482 0.945476929 1.148090826 0.984834035 1.021941609 0.816567355 pyridoxal 0.818469659 1.698739588 1.845093663 1.25044894 1.387603604 1.581946876 1.018138051 0.898892545 0.91253912 0.840761584 1.530016121 1.774837408 0.406124844 1.058523714 0.674566784 0.841859826 0.720521762 0.763167668 0.697043927 1.422594013 0.701062633 0.608008847 0.970168938 0.986351512 1.258844356 0.822818953 1.038426998 2.125201836 0.778713931 1.208394077 1.45568569 1.38924762 0.515227311 1.426985387 1.013648488 0.890537297 pyridoxamine phosphate 0.874346648 0.915445061 1.110389231 1.505385721 0.834771682 1.662554062 1.449907488 0.963665089 0.753553856 1.370562995 0.881506171 1.377321153 0.955793846 0.867009968 1.376769184 0.817154683 0.797925439 1.883194162 1.612513509 0.827741079 0.952402966 1.674011778 1.010830445 1.840805214 0.829307008 1.214593587 0.989169555 1.643945525 0.986939552 2.171422928 0.823804572 1.544938118 0.717748862 1.738035507 0.932533986 1.793418008 glutathione, reduced (GSH) 0.315425893 1.02466159 0.87591459 1.218456523 0.753764013 1.069229102 1.66204489 0.657998252 0.675733994 1.350624932 0.960934495 1.829325044 0.544313603 0.870821678 1.380454024 0.702187987 0.750701053 1.013788117 0.986810902 1.080470114 0.709226245 0.7983751 0.313906198 1.374238399 0.582163111 2.187105481 0.900548612 1.421503194 0.438699091 1.291594356 0.324784338 1.051436663 1.092100636 1.483974939 1.013189098 1.572409755 serine 1.176133869 0.847138889 1.015148492 1.354705205 1.357683614 0.838815539 0.673804997 1.024565393 1.078802903 0.609879736 0.940049195 0.733256185 0.484929675 0.980224923 0.629306025 1.193409419 1.432315201 0.84430633 0.796177558 0.984851508 1.304454739 1.067674158 1.202828173 1.055796604 1.296057702 0.68992788 1.294108542 0.748993436 1.25757115 0.776958002 1.155896724 0.79809985 1.253303467 0.91621153 1.127498341 0.712145455 serotonin 1.892866681 1.298981573 0.433715634 0.917479267 0.433715634 0.791926206 0.433715634 0.587872707 0.433715634 0.630392574 1.07852209 0.735829718 0.433715634 1.794098753 0.763683082 1.88792251 1.904292406 0.433715634 0.858401842 1.370011621 0.433715634 0.969057432 1.765473089 1.17918829 0.433715634 0.530238836 0.433715634 0.846131638 1.022772056 1 1.678123669 0.983413571 1.028871069 0.433715634 1.225533573 0.890015663 spermine 0.702488204 1.852419775 3.058089536 4.418497556 0.654658809 2.596090735 0.849825811 1.155048197 0.474333626 0.800643473 0.900093774 0.71205848 0.241193849 0.682044358 1.116811192 0.843786779 0.861140348 2.945938669 1.839044302 0.745197886 1.303792569 2.406679342 1.137897067 4.939065057 0.530870471 0.556264803 1.196117341 1.8001084 0.723462554 2.785303402 0.933065204 0.869500874 1.066934796 2.812277064 0.917900076 3.631985238 taurine 0.924300461 1.048683735 0.695575134 0.761214608 1.004705204 1.406876451 0.952241708 1.254895273 1.07055504 1.052007701 0.933216864 0.79265005 0.943336282 1.169302803 0.796203209 1.036663603 1.234363704 1.307929995 1.293273865 1.001516239 0.989527436 0.95428224 0.890999105 0.764068692 1.191568361 0.865444753 1.149950704 0.961643874 0.949785152 0.998483761 1.080386982 0.924264737 1.019725508 0.928817363 1.008967067 1.012839685 thiamin monophosphate 0.406550825 0.747408809 0.696511007 0.406550825 0.657146562 1.631780805 1.566730232 0.406550825 0.406550825 1.106401318 0.77761827 0.930394056 0.737982273 0.406550825 0.95430899 0.728323849 1.072943905 1.457476087 1.015065066 0.554556134 0.984934934 1.709498238 0.406550825 1.516810325 0.406550825 1.060687425 0.406550825 0.406550825 0.772243665 1.98399823 0.406550825 1.148128881 0.406550825 1.522122382 0.406550825 0.406550825 urea 0.607765994 1.310880864 0.630218011 1.127375119 1.313456788 0.699627593 1.077523547 1.186907627 0.917455251 0.832304619 0.482005412 0.897829564 0.508689337 0.922476453 1.270032221 1.468349472 1.087395197 0.511198827 0.564178016 0.812240561 1.775673744 0.619741565 1.477664986 1.164728274 1.160277181 1.08090963 1.090618058 0.832047207 1.256373776 0.893569901 0.786733461 1.526792039 1.166625965 0.608057488 1.15969084 0.740187981 glutamate 1.307222965 1.12536969 0.865014167 1.083157133 1.388639682 0.807631329 0.638848691 1.019526025 1.22898257 0.734337183 1.288548607 0.781943289 0.550882626 1.227377389 0.619683966 1.072885901 1.423904049 0.908853703 0.731590694 0.979567207 1.340619001 0.980473975 1.215765843 0.976692737 1.842489868 0.633092269 1.611838336 0.726609612 1.162645509 0.835432004 1.456155693 0.905594602 1.171872642 0.94341672 1.229003452 0.732667757 glutamine 1.12065965 0.713023536 0.831036826 1.080373313 1.135366829 0.802521081 0.944684576 1.005059111 0.942394256 1.273363068 1.009531227 0.896165122 0.423228175 1.234250534 0.858152874 1.18755806 1.317363941 0.679727797 0.729319099 0.946429353 1.383962809 0.952003728 1.072943457 0.994940889 0.942205699 1.138374252 1.017687435 1.03604056 1.125260807 0.800208621 1.188444067 0.927829354 1.068873067 0.903763133 1.105106418 0.841520325 threonine 1.126011106 0.840145809 0.918905604 1.265535682 1.204321625 0.951234863 0.726039787 1.007765951 0.99238925 0.664464769 0.959718084 0.79447041 0.490858232 1.011970243 0.67043174 1.046260251 1.248058295 0.945533601 0.778045338 0.860775809 1.153443014 1.039907467 1.00761075 1.074466888 1.216751803 0.727471017 1.191002226 0.788806406 1.092118959 0.817133949 1.258367143 0.921092185 1.177024913 1.103879729 1.053616678 0.730763417 tryptophan 1.066293017 0.844633036 1.141980107 1.303783736 1.004593621 1.041552696 0.919125909 0.963353235 1.023259251 0.814343654 0.861726784 0.924247934 0.552949491 0.974491999 0.832785034 1.000676433 1.009704186 1.138422446 0.955672031 0.759988039 0.878033985 1.206175312 0.843146568 1.073991127 1.069975734 0.810344209 1.098750113 0.813211719 1.028727203 0.999323567 1.141098785 1.045526428 1.032884807 1.292102491 0.99851505 0.773205705 valine 1.08995296 0.860886336 1.098535711 1.470866214 1.048065592 1.080082488 0.784789058 1.00279816 0.963619559 0.857888987 0.971581596 0.838413736 0.513742606 0.993760273 0.744794344 1.030070878 1.066513782 1.102428978 0.968649331 0.792533616 1.080341025 1.283575253 0.986371757 1.168292791 1.136599242 0.706092893 1.160219625 0.822127211 1.076598341 0.952044194 1.172677895 0.99720184 1.097634993 1.254861956 0.980819491 0.868192137 nicotinate 2.339461013 1.886507695 0.590662707 0.859472058 3.148218585 0.266392912 0.5136028 1.254341066 23.5332299 0.203972874 5.140270689 0.426086645 0.408773332 1.835788714 0.315647918 1.726980802 1.816523893 0.525121031 0.266769302 1.898052026 2.234799135 0.502177105 2.113781279 0.464490032 6.155316046 0.202740678 4.928812225 0.151806029 3.567239614 0.50954668 1.450497793 0.457165289 1.140527942 0.375853075 4.320707079 0.446907852 pyridoxamine 1.13740717 1.061853322 1.015483521 0.948344512 0.944278988 1.218764528 1.059964155 0.909332148 1.011375135 1.027704384 1.180588339 0.862518938 0.630282086 1.018476679 0.745826683 0.892757676 0.868879182 1.083385857 0.97456348 1.055166333 0.881263925 0.932792748 0.873490919 1.069677983 0.868003006 0.765228317 1.148146418 1.158500559 0.884640102 1.524004197 0.993321402 0.909202249 0.710886162 1.015663555 1.006678598 1.030840616 adenosine 1.690126244 0.771287274 0.529264606 0.469256558 1.082552604 0.985540807 0.767839098 1.068462754 3.122026032 0.715789601 1.212738286 1.26618438 1.051141939 2.019322171 0.435133054 1.292331335 1.085363794 0.41106237 0.387786871 0.707415879 0.925607673 1.165244784 0.903386842 1.423383351 1.258309113 0.913409946 1.014459193 0.594940234 1.580160456 0.863396543 1.284035039 0.980977279 0.91705064 1.421456491 1.262927467 0.802472357 betaine 1.155366557 1.19802925 0.838876743 1.286991279 0.971691678 0.906825846 0.941761171 1.390490815 0.971769253 1.315960786 0.928485544 1.206611518 0.696311406 1.400047496 1.143922631 0.857770162 0.987450659 0.756176923 0.81058388 0.732968976 0.973756142 1.537128275 0.904268183 1.242994278 0.940346731 0.912854287 1.523290777 1.202931728 1.089960069 1.273677727 1.137652228 1.291090528 0.951606717 1.202057961 1.012549341 0.680827812 cysteine 0.914857098 0.932065421 0.914840852 1.537327934 1.219590949 1.087840602 0.819713855 0.882944328 0.995728501 0.944862747 0.989955425 1.339450763 0.672423283 1.142098125 0.801979632 0.927206295 1.004271499 1.145152752 0.918808465 0.878228843 1.007461481 1.098928412 0.839222014 1.366082417 1.068850461 1.080186221 1.128613566 1.01082486 0.78396923 0.939413301 1.014730947 1.058439107 0.834418945 1.265629105 1.175678751 0.943079963 dimethylglycine 0.732700067 1.046766253 0.749619338 1.022905764 0.669725508 0.885586288 0.802340767 1.131757869 0.60534087 0.531546949 1.017447416 1.084554035 2.000052476 0.854559443 0.924953428 1.365174402 0.347004172 1.061076959 1.029140249 1.160457997 1.404319789 0.669954033 0.888243942 0.997763846 0.925490037 1.002236154 1.159495655 1.150614519 0.869669139 1.75460117 3.189097185 1.355232744 0.630206019 1.091463089 0.847021523 0.997424445 alanine 1.169106444 1.004741446 1.020720831 1.136286984 1.230184268 0.856579921 0.879207584 1.118742454 1.096589244 0.732143156 1.137981821 0.944876649 0.587413468 1.168780183 0.674173831 1.174868657 1.276698007 0.894796724 0.747650297 0.931501881 1.23440393 0.995258554 1.044176705 0.967319116 1.215533235 0.864504851 1.228774909 0.958364118 1.141504277 0.81165454 1.225575628 0.832683912 1.11190938 0.964116465 0.939955886 0.854072421 tyrosine 1.068210016 0.76795669 1.273576287 1.57904907 1.096012404 1.176325959 0.894662155 0.980594748 0.205972321 0.781670874 0.95850302 0.939626814 0.582897547 0.925819807 0.758967223 1.025291156 1.150944619 1.26276945 0.999498526 0.754786275 1.109536484 1.323358112 0.966964084 1.246877876 1.082570736 0.765196912 1.000501474 0.886621578 0.66365798 1.02275359 1.266376399 1.050729707 1.173617436 1.426046023 0.976492124 0.901779093 pseudouridine 0.942608438 0.84760817 1.133199 1.189458922 1.029063648 1.014336986 0.945633335 1.169517416 1.09631021 1.054602004 1.214798366 1.082858022 0.977022094 0.881891934 0.744272299 1.373103388 0.966353233 0.970902801 0.902738848 0.835183612 1.240553368 0.907244799 1.029201688 1.127601191 1.284641326 0.985663014 1.141523099 0.691408257 1.199512355 0.81363164 1.178654417 0.892169682 0.910358367 0.911284865 1.023457691 0.752331821 uracil 1.512638765 0.590809516 0.717417372 0.534897431 1.540751158 0.734654991 0.706474038 2.320934659 1.937042395 1.402052235 1.046100825 1.754984029 0.639071838 1.05570147 0.696863424 2.667436461 1.608793903 0.478409316 0.531909602 0.873535516 1.047469941 0.85199738 1.156137846 0.465035844 2.550336991 1.357518539 0.953899175 0.510323879 1.816418942 0.721773094 1.262444267 1.235186748 0.843938707 0.428658159 1.507978711 0.277905975 cytidine 1.369964395 0.630177341 0.826978816 0.917957892 0.89045659 1.174141894 1.145115955 0.847072814 1.237963138 1.672064862 1.016533133 1.417211456 1.438318273 0.796641535 0.923109519 1.086721119 1.008483453 0.813343172 1.003362003 0.681229177 0.893853745 1.007902842 1.017934906 0.996637997 0.947313916 1.503521905 0.935323084 1.022292831 1.225175065 0.847785546 1.428380384 1.078153774 0.755984052 0.833201746 0.977741167 0.835312174 thiamin (Vitamin B1) 0.951821652 1.116050736 1.500341715 1.874074345 1.027257008 1.210522538 0.796347399 0.918682836 0.993707567 0.839904231 1.064089003 0.672779119 0.421894226 0.958435214 0.654433514 0.91235168 0.953663313 1.497002332 0.915372963 0.664828657 1.130929576 1.378802658 0.915256018 1.509733007 1.006292433 0.55369866 1.543041923 0.700819621 0.814692232 1.226322112 1.127643864 1.018416223 0.821388138 1.168043075 1.104660054 1.104266567 adenine 1.40263614 0.70229421 0.390478463 0.492232374 1.085228922 0.809918557 0.760368439 1.303321173 2.906503427 1.120549058 1.774873165 1.191225431 0.967974922 2.53937121 0.530467333 0.883336748 0.856571667 0.498611509 0.680085386 0.7138527 1.083876297 1.387310463 1.421074495 0.977124476 1.562657445 1.195607277 1.075396258 0.713099732 2.367164567 0.740093141 1.372324699 0.989537206 0.444987578 1.266494631 1.010462794 0.717651769 asparagine 1.137366049 0.7414927 0.948519363 1.432258583 1.346784918 1.095812592 0.954177194 1.03409726 0.922743914 0.877954544 0.895026425 0.889111927 0.539796453 0.893665427 0.817026463 1.124128811 1.272863045 0.963759091 0.927321668 0.891923807 1.274410124 1.20627815 0.997084973 1.164374997 1.10358734 0.983241903 1.167716524 0.944867814 1.109963802 0.965276542 1.147737704 1.002915027 1.155005169 1.109917403 1.157008076 0.911481516 pyridoxine (Vitamin B6) 1.200965563 1.313007734 0.605516117 1.453346417 1.053959861 2.030929041 0.965596643 0.757243173 1.475114491 1.959331057 0.991812153 0.904584038 0.829340658 0.919697241 1.160942335 0.807810187 0.965731281 1.915500956 1.47065281 0.837118169 0.91288649 0.962792908 0.937042493 2.480665867 0.851925591 0.713037778 1.773912883 1.136619958 0.721621652 1.008187847 1.045309972 1.036882613 0.671283782 1.184436788 0.88148345 2.108402117 trans-4-hydroxyproline 0.996370479 0.955648428 0.843234692 1.11110284 1.145935216 0.881520534 0.787448031 0.718680806 1.49680055 0.976456979 2.161036519 0.903348369 0.647962457 1.182362988 0.615555745 1.20230526 1.738696472 1.178731917 0.715757401 1.396513148 1.792853893 0.822191856 1.212157929 1.017954854 1.54598549 0.941531204 1.185775234 0.826631176 1.003629521 0.635526773 1.022609519 0.694071993 1.079927346 0.9820126 1.190586694 0.581186986 sarcosine 1.134789174 0.709790792 1.086947068 0.2660483 0.975301285 1.825611216 0.971437045 0.869738472 0.412381504 1.09475301 1 2.704939466 0.2660483 0.796267002 0.2660483 1.400964179 0.2660483 0.2660483 0.936097837 2.33176971 1.185054176 2.063856793 1.538184548 0.538862893 1.550695193 0.2660483 0.882822334 1.009588119 0.623273638 1.383348798 0.2660483 0.2660483 0.381179313 0.808050058 1.271391508 0.64027209 pipecolate 1.683516454 0.965771321 3.611144844 1.013302821 1.559635823 0.593605043 0.561701394 1.33252009 0.986697179 0.688674751 2.25330142 0.741696555 0.306691915 2.097436975 0.698887662 1.052972197 1.325672284 0.560705378 0.457438476 1.475617609 1.432185948 1.11601801 1.47054958 0.95838737 1.212578803 0.807604537 1.41642228 0.777345842 0.871233615 0.779377294 1.557504662 0.770705653 2.032210726 1.044923408 0.014416765 0.841631975 3-ureidopropionate 0.981887981 0.974782027 1.277821482 0.675071694 1.033616806 1.313331078 1.655825215 1.501801904 0.768356156 0.623545466 0.737784025 2.401654214 1.514758097 1.415074386 0.63323378 1.016004484 0.744518261 0.073905377 0.876851848 0.495918838 1.00745815 0.195319519 0.667440808 0.683372409 0.631944371 1.959907736 1.04713177 1.482641467 1.102277133 0.99254185 1.086354208 0.792079954 1.14382807 1.041269094 0.866384958 1.19862319 4-acetamidobutanoate 1.227481913 0.865500568 0.903277087 0.954744663 1.192128119 0.934932714 0.420943418 1.708508783 1.002859007 0.997140993 1.314164899 0.752615473 0.879449304 1.050614782 0.751712234 1.534824461 1.420453964 0.906202218 0.468012731 0.841335348 1.3205796 1.174691178 1.431751609 0.210374227 0.993862066 0.210374227 1.556079548 0.498584471 2.320401679 1.059840089 1.364817174 0.702053181 1.846333498 1.169987518 0.992123075 0.210374227 3-aminoisobutyrate 1.365943176 1.072577059 0.839541412 0.994889404 1.390907378 0.979973058 1.392964805 1.26236623 1.029967405 0.359964014 1.080316904 0.799201146 0.560622504 1.008254202 0.399929347 0.912238111 1.291114628 0.632973472 0.739928593 0.844046273 1.51362857 1.371367473 1.149342452 1 1.849988695 0.45373521 2.014521629 0.697548798 1.2256632 0.698864835 1.157467594 0.359964014 1.522488507 0.513319579 0.784556108 0.372589306 tyramine 21.47557118 34.84315146 0.604003051 0.463337816 21.0655524 0.090664224 0.119292833 2.866284411 167.6827516 0.412009806 9.973113402 0.25812444 0.177798224 10.9951604 0.055277423 3.854645898 11.69026357 0.061946086 0.040423862 9.456989548 1.286399505 0.48249577 0.28170607 0.128544497 29.3023 0.104843323 46.55319446 0.08897311 97.74303316 0.713600495 9.946308763 4.520790535 2.173452852 0.036707535 44.36183522 0.04349496 gamma-glutamylglutamine 1.489067907 0.632919644 0.273752377 0.442111813 1.821948356 0.485599038 0.705718583 1.169701168 1.257675344 1.153060212 1.4692886 1.345428134 0.330532694 1.846918971 0.472286092 1.037344076 1.748191037 0.293172754 0.325186728 1.139319156 1.484439656 0.302479158 1.511543177 0.609924681 1.520330465 1.503369569 0.962655924 0.865102516 1.230854505 0.44816112 1.74538503 0.677549619 0.87120812 0.559450537 1.380062305 0.283837792 N-acetylneuraminate 0.854640008 1.379555918 0.728899635 0.926669213 1.343895557 0.778239785 0.914708325 0.91234448 1.341968604 0.869738271 1.058553152 1.095863929 0.563127045 1.244109615 1.036176845 0.832933959 1.089346926 0.973789277 0.771215561 0.946902384 1.42569683 0.847421311 1.11007047 0.933928564 1.074605419 0.675706585 1.235831547 0.823783616 1.080542777 0.938530769 1.105819237 1.300480527 1.026210723 1.151677242 1.254339699 0.73078828 phenethylamine 1.731146042 1.497524824 1.118994953 0.799490734 1.133779689 0.996533511 1.046828694 0.74088924 3.704542911 1.432399311 1.12140312 0.814340407 0.645503442 0.789802801 0.560015585 0.458835265 1.213402562 1.029265516 0.604947312 1.454590922 0.652504121 0.956425026 0.458835265 0.642881124 1.276719532 0.458835265 1.428529388 0.551280971 1.35422576 1.529673785 0.853281421 0.473403087 0.458835265 1 1.1858696 0.789881554 N-acetylglucosaminylasparagine 0.554403039 1.060528803 0.88423818 0.82259535 0.829587117 1.083211169 1.387861539 0.699875018 0.638063145 0.997109626 0.739048865 1.176861492 0.970736006 0.616569628 1.141534087 0.554403039 0.975519117 1.406453597 1.037233998 0.554403039 1.040891998 1.177263318 0.554403039 1.094938936 0.833954547 0.972157638 0.937631113 1.204997603 0.554403039 0.554403039 1.059026806 1.002890374 1.021817749 1.586912122 0.725949348 0.554403039 cytidine 5'-diphosphocholine 0.404647588 1.20087294 1.320906998 1.341093684 0.822461849 1.281271084 1.129349339 0.941651062 0.245197488 1.073028797 0.750458935 1.105626469 0.427095372 0.831623392 1.264699719 0.89932018 0.870394936 1.279810684 1.277365567 1.004105649 0.992024946 1.120961279 0.902963147 1.272638617 0.818390196 0.85249086 0.82462273 1.165136755 0.681942787 1.33226493 0.487924373 1.276196572 0.995894351 1.407550117 0.933519247 1.128115722 creatine 0.986290491 1.0147894 1.079358648 1.001275511 0.982368388 1.058541463 0.9515114 0.994631854 0.944949811 1.025364361 1.014561533 0.984181739 0.774224781 0.992812348 0.944626156 1.074682521 1.011058117 1.057274219 0.975168938 0.91052066 1.119707485 1.004020991 1.088365087 0.998915486 1.029116436 0.859282001 0.998621554 0.967465195 0.976798807 1.076529048 1.004740698 1.068005563 1.001084514 1.017783606 0.973493231 0.942048798 gamma-glutamylhistidine 2.000136266 1.105123336 0.550573165 0.990045983 1.069985152 0.577055882 1.251053688 2.241617136 1.619968406 0.890797313 0.974384612 1.009954017 0.634296154 1.36468444 0.61332674 2.27826057 1.669144846 0.496912602 0.938232195 0.963977237 1.749073665 0.809053341 2.222404229 0.622862474 2.032704949 0.947664435 1.864642036 0.705158409 2.40475608 1.015589788 0.962440941 0.808052908 1.938048495 0.682820588 1.923205869 0.796038517 N1-methyladenosine 0.985595444 1.000300114 1.097075642 0.790360327 1.138330636 1.154204664 0.925329994 0.802833577 1.095443829 0.899641138 1.25974011 1.01778232 0.784653489 0.941094239 0.743349357 1.071787354 1.130696225 0.91871877 0.789525916 0.842018249 1.11121616 1.067596638 1.229221435 0.877153087 1.067714817 0.886971025 1.01521191 0.533344571 1.048899047 0.999699886 1.021958419 1.046874752 0.80924545 0.841839113 1.104452857 0.642605789 choline 1.169654837 0.947883922 0.658705934 0.647381402 1.008967085 0.987863843 1.147446768 0.956507638 1.200008232 1.033410401 1.114172226 0.80578082 0.671069843 1.014757562 0.746205871 1.071603378 1.059125161 1.070670279 0.928193061 0.973942785 1.148185306 0.852417367 1.069291871 0.798571591 1.342833382 1.012494179 1.165787745 0.672524955 0.98700714 1.10894001 0.991032915 0.862611666 1.01420948 0.832630022 1.065510618 0.727688779 S-adenosylmethionine (SAM) 0.436219349 1.520444771 0.647500578 0.401341295 0.873525485 0.865908372 1.094731914 0.410899786 0.426259986 1.892560797 0.702150567 1.213614403 0.314404245 0.717317004 1.57670946 1.111846667 1.500812688 1.482033593 1.098895438 1.146245916 1.500402741 0.893374285 1.832576159 0.580175327 0.314404245 1.515572914 1 1.428960939 0.432852233 2.316084601 0.384211597 1.494649071 0.593384908 0.524977141 0.708192481 1.017725937 gamma-glutamylleucine 1.219019027 0.9464921 1.118213377 1.050930459 1.366303705 0.665112493 0.564069026 1.03666217 1.031872014 0.721452923 1.144212876 0.76638905 0.505458062 1.098694571 0.50371298 1.065063839 1.206819091 0.892570566 0.583952557 0.880090996 1.262516252 0.768447221 1.212155063 0.987690792 1.210241619 0.558542873 1.13357475 0.789620564 1.073043069 0.608604064 1.36336772 0.799052878 1.373272032 0.764650514 1.012309208 0.584256919 nicotinamide adenine dinucleotide (NAD+) 0.888761172 1.267614294 1.969624606 0.284153444 0.91933925 0.534514432 1.278831289 0.418528854 0.297933235 1.656770292 0.38492548 4.533895498 0.722432426 1.746001582 1.761298103 0.95886127 0.928944295 0.833013551 0.580657009 1.829945405 1.948125139 1.104065991 0.912692847 0.444324134 2.134976661 3.452916439 1.550952921 1.338443509 0.335984776 2.648074604 0.869810899 2.992236115 1.04113873 0.732937986 1.044833292 0.284976423 nicotinamide ribonucleotide (NMN) 0.887821055 0.942202247 1.439009273 0.969854756 1.175069119 0.882941696 1.386857226 0.922642703 0.802295 0.991571863 0.765919604 1.368258564 1.013838045 0.99766643 1.099994863 0.89637804 0.966949373 1.297339427 0.754264386 0.756417739 1.135368112 1.00233357 1.074927723 0.744171338 1.159130777 1.216936109 0.89868803 1.143809724 0.941172309 1.460446789 1.230038966 1.585625007 0.646990907 1.078985996 1.009798299 0.832808259 3-methoxytyrosine 0.926212091 0.468400184 0.862560356 1.002484312 0.751410565 3.067085466 1.071310379 0.872502125 0.282221459 1.29091316 0.626801635 1.037538203 1.565188889 0.530189251 0.592893828 1.875081379 0.80320587 3.064085755 2.860166465 1.493001429 1.339604771 1 0.782974212 1.00794799 0.773642784 1.125897427 0.282221459 0.834638407 1.291256759 1.025207064 0.515843988 0.804035481 0.579260629 1.591410926 0.679324828 1.814225907 S-lactoylglutathione 1.262204071 1.477375182 0.770404434 0.51533658 1.413406498 0.74534728 0.935890989 1.65046571 0.5909261 0.350838162 2.071169217 1 0.589514059 2.011752393 0.788646955 2.154944483 2.483619737 0.671658023 0.350838162 0.350838162 1.966312731 0.353644704 0.567076344 0.350838162 2.021695151 0.540998895 1.369501663 0.859439043 1.761236399 0.350838162 0.350838162 0.896269054 3.025279339 1.002865011 1.896567249 0.731896345 carnitine 1.030776873 1.011095536 0.960559469 1.117454019 1.162469496 0.760393592 0.817337354 1.196457549 0.980856562 0.882086888 1.077274497 0.944287659 0.836047579 1.045121615 0.820385686 1.096912978 1.124275919 0.754165177 0.733036985 0.988112962 1.136699053 1.042209029 1.045911161 1.040753239 1.093106737 0.83680236 1.108069244 0.880714874 1.131598952 0.903118765 0.988904464 0.885341663 1.104267359 0.842380076 1.121381238 0.923357165 methionine sulfoxide 1.399294502 1.133533876 0.970147698 1.180321206 1.158551862 0.780868773 0.581513732 1.255481916 0.942985132 0.702453934 0.910727361 0.513643297 0.500711529 0.93738578 0.560289098 0.986677078 1.263479455 1.199410354 0.824506181 0.75454564 1.013968218 1.189638081 1.013322922 1.025863125 1.721985583 0.408068755 1.518973864 0.581623829 1.47806318 0.840331703 1.605593104 0.788419717 1.2089182 1.015328168 1.041034737 0.807254667 anserine 0.920700256 1.075705681 1.203578039 1.046569309 0.913721024 1.308022646 1.044411969 1.018290206 0.785356055 1.142724543 0.848044792 1.011575644 0.98213553 0.761736604 0.988424356 0.928890536 0.84134123 1.527213434 1.272861773 0.824061626 0.878997071 1.214229461 0.932976598 1.018604812 1.019461984 0.855168299 0.952630407 1.062723994 0.946560174 1.251989332 0.933512184 1.041285754 0.921228116 1.171143473 0.854575332 1.016621895 5-hydroxylysine 1.180495241 0.821724609 0.815031701 1.011189217 1.158861811 0.823181259 0.93253819 1.04333863 1.419516283 0.779711217 1.689118893 0.853946804 0.457062681 1.135665591 0.67504468 1.115321009 1.000379073 1.077306582 0.6784624 1.024333438 1.332956282 0.771263455 0.937245769 1.277566171 1.148590456 0.697210833 0.832281027 0.710621922 0.739560842 0.974014815 0.999620927 1.191879554 1.200751878 1.067167649 1.075034167 0.392392869 4-guanidinobutanoate 1.122703936 1.08863494 1.004233608 1.230914084 0.572374399 1.212871181 0.571669878 0.736010671 0.915401626 0.950155999 1.285989126 0.95911096 0.596850919 1.263516015 0.880171877 1.119452889 1.215597372 0.832495487 0.681318668 0.607458207 1.185793793 0.405607837 1.083536291 0.706282492 0.998563419 0.910302535 1.214541621 1.033622633 1.001436581 1.200180813 0.883264761 1.189325972 1.1872613 0.753391319 1.134307332 0.65288923 cadaverine 1.905079215 2.124050079 0.277653426 0.277653426 0.555983281 0.277653426 0.277653426 0.277653426 39.87515236 0.277653426 0.396583662 0.277653426 0.277653426 0.774136214 0.277653426 0.277653426 1 0.277653426 0.277653426 0.277653426 0.277653426 0.277653426 0.277653426 0.277653426 2.332946879 0.277653426 7.801442046 0.277653426 0.782577095 0.277653426 1.36991245 0.277653426 0.277653426 0.277653426 0.753667024 0.277653426 imidazole lactate 0.941712254 4.851634844 0.918717344 0.844437074 3.067114752 0.990665912 3.506718467 0.734923271 0.499734391 1.300258243 0.439281613 1.407435351 0.59577027 3.697823919 1.054802054 0.606631844 0.36770883 1.320049198 0.964122887 1.0556277 0.44568911 1.086720102 0.53180267 1.009334088 3.359570348 3.499417075 3.818378658 2.199770991 0.471587099 1.363792213 0.911011452 1.082980558 0.374934482 0.623237153 1.575749808 0.621406499 kynurenine 1.904541402 1.157592639 0.915752735 0.908281703 1.184261344 0.659619849 0.626423641 1.661214055 1.881672653 0.961244595 1.465123028 0.638504279 1.045827673 1.27219638 0.620832543 1.068134324 1.06669771 0.673833184 0.56652789 0.979582533 1.358848459 0.823386739 1.495261513 0.800292342 1.235434583 0.536459694 0.977231526 0.590327727 1.390095082 0.778875413 1.205850752 0.82200542 1.020417467 1.149579713 1.179716922 0.45750674 glycerophosphorylcholine (GPC) 1.200031005 1.295870808 1.162440181 0.828408936 1.22362472 0.983657177 0.944268523 1.122086991 1.005321938 1.101410986 0.994678062 0.862885206 0.626270712 1.161058554 0.765092858 1.213537788 1.047686369 1.040591431 0.951055114 0.969957965 1.036777775 0.957557997 0.940078038 0.78861626 1.196161637 0.735107344 1.151843737 0.98100285 1.203137586 1.032754241 1.334911673 0.863752563 0.913426409 0.786001381 1.112501167 0.901221918 N-acetylglutamate 2.50031067 1.104823218 0.780470606 1.322140765 1.83363241 0.693675761 0.663541517 0.882199768 1.389008432 0.720309627 0.770655633 1.251238334 0.993298056 1.540900201 0.818133669 1.091024074 1.667040314 0.970439666 0.788850013 0.710497816 1.204629859 1.231823406 1.238236024 0.737988595 2.287951203 0.724062969 1.316882291 0.957718778 0.977130543 1.066369646 1.834318572 1.006701944 0.817536043 0.748733208 1.460053154 0.657188978 5-aminovalerate 0.950407122 0.815237309 1.732583474 1.545415663 1.577460463 1.050160728 0.549768032 0.916654806 0.675578143 1.931062066 1.240343825 1.137872293 0.683906391 0.426956911 1.829638688 0.642129015 1.000462997 0.453294912 0.926279224 0.795393456 1.572105198 0.867339688 1.18163922 1.440125655 1.05471761 0.942990433 0.999537003 1.504996238 0.896208598 1.470352813 0.626517974 1.795043096 0.914924197 0.874874597 1.665668977 1.003479065 glycylvaline 0.729884965 0.969702561 1.43797604 2.049404144 0.8622179 1.386686511 1.119274975 1.03981855 0.714161674 1.001646538 0.798121417 1.176961364 0.623732894 0.739277881 1.073197765 0.998353462 0.811427149 1.50247327 1.133539175 0.654861373 0.92961223 1.554441636 0.864492643 1.714359585 0.846727762 0.814979849 0.983309623 1.279821745 0.912461857 1.311995643 0.95106324 1.501770579 1.037952248 1.553814508 0.827256168 1.101890064 1-methylguanidine 1.282511019 1.390785289 0.970261079 0.604410813 1.37958712 0.798285228 0.925581416 1.405246589 1.26221016 0.666096284 1.186741465 0.843339729 0.771230787 1.220927777 0.721255061 1.277550542 1.271421981 0.872448239 0.708334529 1.075296372 1.298921571 0.942886148 1.224882356 0.900688449 1.153821152 0.642637542 1.343063776 0.642826902 1.489679081 0.644202896 1.4107855 0.94157917 1.029738921 0.938523085 1.218193045 0.793632732 hexanoylcarnitine (C6) 0.802866427 1.223155447 1.216666486 0.598015307 1.044405826 1.047194777 0.926149557 0.765818669 0.556256406 1.752939778 0.425653214 1.545550392 0.873106587 0.941394382 1.46969343 0.77797517 1.081834388 0.96138633 0.904141722 0.562601981 0.927442848 2.034668244 1.188805464 0.937055287 1.471395825 1.159136618 0.866909961 1.705550153 1.018571477 1.683826762 1.45072055 1.800938844 0.603075711 1.155509859 0.972886869 0.981428523 acetylcarnitine (C2) 1.058728851 1.109301226 1.041313255 1.048015839 1.075780313 0.822991218 0.890814251 1.023645358 0.872400482 0.993461436 0.849503332 0.950909307 0.76228497 1.002106572 0.927603776 0.997893428 1.104996866 0.749040046 0.741809533 0.830802892 1.033601062 1.198431505 1.112811239 1.051320092 1.112953285 0.815588138 1.006308744 0.955831127 1.09070565 0.945182591 1.056602308 1.046072427 0.94984668 0.989022369 1.031258469 0.935960827 homoarginine 2.042040338 0.843435368 0.375168665 0.628978031 2.404775358 0.669590925 0.891335759 1.482527915 2.562501877 0.674155231 1.8073409 0.588161991 0.505059478 1.181876241 0.916769866 2.422382338 2.052724356 0.499670929 0.723809621 1.125714516 2.581256378 0.52698208 2.026787415 0.489719212 1.591225285 1.340564666 1.789126392 0.714678141 1.083230134 0.579809034 1.131529213 0.900022922 1.713712387 0.586810414 1.88800142 0.534904381 homocitrulline 1.328437033 0.521008264 0.766380128 1.783084368 0.507404028 0.993874808 1.017883121 1.196947895 1.163705676 1.889165421 0.82764788 0.496600129 0.976365778 0.805856401 0.775069326 1.176911673 0.909518729 0.424764412 1.496053442 1.125134346 1.221940324 0.989376219 1.513645603 1.476432876 0.939638379 1.465826117 1.588300658 0.693325152 1.006125192 0.761158692 0.776344005 0.441843535 1.352704241 0.541261418 1.076244446 1.016614776 N-acetylglycine 0.639197156 1.535437732 0.622808556 0.922769864 1.722174415 0.946047571 0.808071658 1.595688218 1.48114562 0.948382006 1.177499554 0.708120249 1.449427585 0.640879722 0.746537492 1.799720295 0.864692059 2.282533923 0.884154958 1.87564734 2.921322165 0.541091038 2.209624562 0.968160002 2.964962771 0.703370502 2.246573725 1.031839998 1.042405775 1.580386605 0.377702587 1.09786187 0.536317675 0.612748098 1.304736936 0.877881811 1-methylhistidine 1.220452159 0.557605753 0.643661363 1.30470757 0.73572714 0.592261497 1.59794983 1.156599162 1.152739276 2.329168332 0.725797794 0.690139238 1.215978139 0.77982795 0.784260135 1.732827015 1.099695801 0.559360581 0.900304199 0.711362682 1.363741104 0.853749059 1.482983559 0.857302762 1.313935647 1.521226372 1.537303105 0.815972408 1.341475885 1.27374886 0.697533529 0.7528757 1.405832903 0.567211533 1.317016412 0.772022296 butyrylcarnitine (C4) 1.019440604 1.140512988 1.109947205 0.843245672 1.075830692 0.906687779 0.871097112 1.001530776 0.851275451 1.076521094 0.752563642 0.97301373 0.778181969 1.059037895 0.998469224 0.983595067 1.150147785 0.867754907 0.85312732 0.825464901 1.023811189 1.395111862 1.127966586 0.948731026 1.173096016 0.78737914 1.025822597 0.991672706 1.116407272 1.122940083 1.209091795 1.142130239 0.914512514 0.916922535 1.054291363 0.957822487 isobutyrylcarnitine (C4) 0.980433748 0.776861249 0.718610256 0.869120006 1.466890411 0.719480617 0.636094399 1.308672411 1.153023963 2.093360408 1.178907551 1.050664813 0.669571611 1.298724742 0.94889225 1.641394301 1.011610456 0.662785137 0.208056879 0.768054356 0.959770106 0.767072242 1.020460035 0.905750162 1.446478034 0.625088189 0.636280108 0.400464106 1.274884353 1.517071061 1.558748034 1.116037077 1.348544139 1.628557189 1.003857336 0.996142664 trigonelline (N'-methylnicotinate) 0.426401511 7.48366175 5.610181401 0.761349324 3.350645428 0.461842114 1.013507577 1.503247417 1.849873313 2.345885553 0.239111263 0.224232315 4.642205153 0.225809909 1.740674056 2.041930108 15.15755864 0.576856005 0.37547265 1.082826863 1.207801522 2.710472321 0.983265225 0.759196814 3.383271637 0.769266223 0.293336466 0.986492423 1.755112257 0.543332715 0.25106834 1.905021391 0.562012614 0.607356573 3.641288592 0.66071237 glutamate, gamma-methyl ester 1.449990343 1.155200702 1.334740179 0.772931326 1.444802121 0.628137712 0.977487894 1.930222724 1.88322821 0.855146267 1.336373468 0.840645197 0.590924839 1.477871185 0.499080154 2.046875523 9.102820686 0.668832844 0.810315591 5.348804271 1.409157036 0.503278702 1.75213719 0.768491207 0.774504417 0.57151938 1.950133624 1.045593829 0.886301484 0.600792097 1.995900482 0.558411588 2.643164653 0.663163198 1.022512106 0.727240885 threonylphenylalanine 0.998021268 2.460812864 3.012654488 5.63299861 0.646354086 1.028125161 0.580737293 0.442133349 0.546253669 0.6660809 1.266173593 0.258182064 0.317566559 0.747166435 0.89191256 0.775149982 1.774551985 2.627129358 1.071999073 1.022660152 1.199159972 1.242680493 0.647982002 2.933248365 0.308356507 0.228421906 1.001978732 1.259414748 0.22572738 1.263092847 0.554268371 0.575700345 1.971347649 1.026783691 0.828097482 1.728197255 gamma-glutamylvaline 1.86236908 1.120326414 1.181171498 0.249189573 1.836388195 0.39579649 0.572968454 1.81818249 0.852666298 1.061319811 0.968797114 0.712507847 0.249189573 1.537856024 0.535066349 1.042776755 1 0.249189573 0.249189573 0.848665895 1.770390233 0.71768733 2.12811768 0.543538709 1.048693022 0.713373833 1.107507908 0.782937466 1.342062751 0.258901311 1.482131647 0.689134918 1.664862964 0.684662831 1.603486637 0.487716649 propionylcarnitine (C3) 1.027291183 1.032568221 0.813786911 1.070548835 1.434963827 0.714295152 0.781040719 1.449674164 0.837605837 0.925101206 0.977890794 0.744800917 0.578994922 1.360760354 0.720931378 1.265911287 1.147454767 0.749253718 0.690814375 0.99389455 1.159037375 1.00610545 1.122113547 0.90067802 1.248547966 0.651723733 1.271348081 0.899681385 1.444740729 0.806233031 1.212746288 0.87066125 1.156345784 0.735718097 1.266867721 1.059583624 pro-hydroxy-pro 1.20947065 1.033940709 0.730467704 0.776048266 1.021144084 0.976988921 1.055988806 0.978855916 1.492466805 0.797374998 2.693655154 0.918958575 0.469058243 1.243690114 0.640684938 1.255540974 1.247819335 1.159956007 0.761902543 1.104230201 1.918415582 0.489918621 1.273795211 0.892043687 1.465774515 0.90626616 1.226560801 0.946711641 0.668012839 0.827767966 0.926553272 0.880498703 1.116034246 1.540832666 1.129303978 0.543948939 1-methylhistamine 1.3417454 0.644279649 0.936360096 0.366394113 1.423906862 1.054971411 0.598925725 1.246649313 2.097476359 0.573314894 1.474770424 1.136336596 0.750979718 1.382876802 0.330887812 2.628860669 1.110231104 0.961934128 0.678735573 1.21688341 1.433591758 0.762037455 0.723450631 0.490281898 1.277272962 0.905811124 1.445834771 0.362578285 1.038065872 0.543467088 1.310840821 0.595397224 1.23025995 0.614970196 1.890705762 0.438441972 1-methyl-4-imidazoleacetate 1.832206325 0.997113917 1.002886083 0.487135936 1.459275857 0.435761887 0.399232688 1.758384283 1.864864993 0.554143615 2.112405063 0.544781509 0.667393849 1.897464554 0.278390859 3.042128799 1.285819398 0.40558506 0.367309128 1.709175476 1.816248622 0.697347834 1.226165524 0.350455299 1.680473622 0.493126869 1.922480673 0.372583296 1.19528552 0.668345686 1.33393913 0.43094971 1.999033896 0.324305264 1.971385109 0.2907396 N-acetylglutamine 1.335041075 0.750721978 0.476120258 0.603754773 1.655110053 0.638617846 0.606013663 1.088817095 1.117454735 1.213752323 1.148060742 1.013653349 0.574148532 1.354986796 0.726205085 1.348502817 1.589809543 0.370461621 0.514856645 1.05983066 1.19716499 0.827020454 1.28142338 0.661864502 1.986583787 1.120959201 0.986346651 0.838632264 1.383072384 0.539845371 1.671623941 0.86378956 0.931227005 0.573555828 1.274492773 0.458651322 N-acetylasparagine 1.209915644 0.836887619 0.643829017 0.890477514 1.374440238 0.582175727 0.971156224 1.421423709 1.245864065 1.196097392 1.13293884 0.740672209 0.553870218 1.3413398 0.791632019 1.95316258 1.254961591 0.375614531 0.472026638 0.946724584 1.221772816 0.695103307 1.194913677 1.071459868 1.028843776 0.919768863 0.951254502 0.64702917 1.709885021 0.41955921 1.432462292 1.251277352 1.093261423 0.625427845 1.218361833 0.741805277 glycylleucine 0.859374301 1.06922379 1.482828187 1.740566883 0.98939341 1.196601299 0.650980122 1.231118124 0.871533135 0.590908658 1.051404125 0.831045051 0.523313657 0.883995704 0.684799757 0.999444499 0.893213176 1.28246519 0.890774299 0.72821289 1.03300599 1.42210129 1.000555501 1.565958876 0.936194234 0.487320887 1.148212953 0.859707107 1.035207358 1.095677366 1.283238227 1.218688807 1.16728158 1.334128957 0.949637513 0.812895997 gamma-glutamyl-epsilon-lysine 1.625953256 0.449558037 0.449558037 0.831504506 1.450783827 0.613879889 0.983760625 1.756232263 1.888000412 1 1.08552881 0.756223768 0.919940305 1.34083267 0.615775728 1.98182532 1.804257326 0.486158598 0.91027217 0.94219561 1.688618651 0.974176474 1.125612424 0.622052537 2.194912075 1.170535107 1.864542438 0.573710246 1.866221057 0.920127308 1.436242965 0.902722148 1.50860424 0.492349379 1.866080939 0.715160833 N-acetylarginine 1.287133248 1.335596968 0.716887563 0.811137065 1.178590088 0.738389942 0.703705222 1.076531692 1.124082461 0.898352393 1.146485295 0.760269137 0.528369035 1.42130698 0.778156026 1.260531542 1.320237289 0.777188017 0.654263341 1.124040679 1.635208514 0.719819315 1.420170673 0.752685552 1.189927003 0.734428094 1.317373091 0.900192352 1.191801325 0.794631317 1.081648982 0.923468308 1.106094827 0.906854786 1.352258519 0.868749038 gamma-glutamylglycine 1.652962274 1.312486741 0.775495305 0.632299094 1.87746193 0.614096955 0.835942545 1.555678139 1.707883511 0.655636667 1.461703769 0.8373356 0.422480197 1.388522363 0.545015834 1.449839698 1.662863768 0.562835396 0.452980412 1.657502124 1.805663849 0.563270791 1.938310512 0.639779683 2.396327326 0.655370149 1.462926558 0.620728993 1.259302566 0.737438055 1.331216358 0.579642049 1.1626644 0.565270896 1.536439809 0.376302297 stachydrine 3.318969891 0.892867025 1.751127264 0.399480165 2.673703671 1.064232795 0.744513554 0.627911501 3.324343845 1.970144947 4.539481585 0.339829229 4.688017882 2.472436759 1.575528801 0.611490717 0.896864065 0.871060884 0.935767205 2.22911014 4.480465303 0.628659866 3.161338682 0.384612178 5.359995824 0.74646338 2.920474652 0.675834317 0.446903351 0.558971202 2.296188829 1.733258565 0.465384209 0.708333517 3.688236843 0.39608918 nicotinamide riboside 0.714347095 0.870278234 2.721291812 0.812262894 1.1297584 1.244206499 3.222540238 0.2484063 0.832522419 1.297952434 0.544578856 2.237287426 2.183179341 0.756245666 2.66366165 0.623910865 0.392765353 2.024253652 0.44202522 0.70343337 0.901576037 1.400157525 0.959050243 1.19338394 0.974645764 2.460286633 0.49049275 1.89433668 0.525546039 1.20607388 1.451790214 2.572934444 0.439995709 1.025354236 0.688488883 1.053432454 ophthalmate 1.392438547 0.894596452 1.548630361 0.604963798 2.538348094 0.26132644 0.314426841 3.456606536 2.080292323 0.770921482 1.551991517 0.497170535 2.046344895 1.19645817 0.239222968 2.103390733 1.08244911 0.706395427 0.246691622 1.610994781 4.103535451 0.495031092 2.533529126 0.538700938 1.292376706 0.51274341 1.215353038 0.478647907 2.365096312 0.52591538 0.91755089 0.309077861 3.775456795 0.431210911 3.643683198 0.257358064 gamma-glutamylmethionine 2.3093528 0.925874512 0.338332819 0.730006407 1.907544059 0.54967602 0.65158819 1.580217166 1.830963809 0.71389016 1.732183834 1.230213414 0.279974175 1.758353723 0.329881556 1.316004368 1.335368118 0.392256091 0.366015625 1.074125488 1.689995114 0.586663963 1.794208469 0.866128199 1.6404764 0.868695785 1.517280009 0.788944571 1.308187298 0.711526352 2.146447801 0.802687068 1.180408418 0.840757512 1.371161234 0.292728604 gamma-glutamylthreonine 1.299104557 1.008702361 1.145687972 0.645864693 1.291457592 0.641923123 0.773304612 2.099985369 0.81980342 1.543521396 0.93681815 0.789035277 0.62129029 1.215712362 0.67277949 1.682868223 1.200211846 0.991297639 0.584808979 0.698427372 1.626727828 0.882576482 1.194685537 0.63785223 1.110084514 0.7231437 1.30311572 1.297842027 1.76441594 0.628623815 1.480282009 0.948054339 2.114837633 0.790972362 1.12937536 0.792742863 valerylcarnitine (C5) 1.00097319 1.048409985 0.739853403 0.786112515 1.652058592 0.847278838 0.748684421 1.396755982 0.667175518 1.289225857 0.620734899 1.0739939 0.653068325 1.40260652 0.953218566 1.280890549 1.010696411 0.782249175 0.676913795 0.75032331 1.048487007 0.99902681 1.093584499 0.820202313 1.506987194 0.744349064 1.159825014 0.998250109 1.284271974 0.948134636 1.53992106 1.279812611 0.955774508 0.754441594 1.333806541 1.006111438 methylurea 1.192102693 0.679936932 0.59119558 1.41056352 0.877880324 0.59119558 1.041849569 1.675012261 0.59119558 1.630159251 0.59119558 1.396304268 1.25645983 0.59119558 0.59119558 0.86673395 0.59119558 0.59119558 0.59119558 0.59119558 1.458115979 0.670460487 0.59119558 1.163948978 1.053490436 0.757588654 1.057389641 0.704564339 0.59119558 0.59119558 0.958150431 0.633081628 0.592808765 1.232797091 0.878107305 0.832938144 N1-methylinosine 1.151210837 1.145174051 1.004893348 0.807133919 0.878314018 1.041239061 1.289818286 1.400071305 0.772538163 0.934312666 0.97177767 1.085701056 0.76438211 0.930378102 0.819554073 1.145492225 1.371506654 1.037935163 0.886796768 0.802631186 1.227586834 0.887455843 0.995106652 0.797159728 1.06996564 1.105098314 0.509967799 0.825309616 1.236117878 1.130503951 0.908282044 1.09828882 1.018208367 0.924687898 1.06722707 0.972692421 N2,N2-dimethylguanosine 2.166756079 1.040210567 0.420345859 0.396707377 1.47090874 0.870432618 1.119403673 0.717553669 0.396707377 0.396707377 0.752638373 0.880478973 1.360264717 0.978478084 0.396707377 1 1.377494824 0.751821085 0.396707377 0.881153759 1.287341677 0.721904155 1.105907944 0.486562948 1.570739415 0.919054964 0.396707377 0.396707377 1.167585941 0.396707377 1.439189586 0.633180214 1.079800833 0.396707377 1.112341467 0.396707377 N4-acetylcytidine 0.411565612 0.411565612 1.005638856 1.360851335 1 1.735962438 0.934810192 0.907050663 0.654905901 0.411565612 1.497111334 1.579501101 1.547191199 0.716514666 0.697134521 0.553857351 0.411565612 1.129658255 1.250476614 0.919033633 0.711449035 0.411565612 0.551954116 2.020504051 1.073163427 0.411565612 0.411565612 0.411565612 1.017521995 0.411565612 0.941614819 1.183216112 0.411565612 0.411565612 0.411565612 0.632057426 cysteine-glutathione disulfide 2.016475859 0.900160729 1.121448099 1.428178878 1.179418964 0.836276792 0.46537337 0.978019449 1.117276125 0.810771039 0.608051864 0.667386953 0.689952941 1.122736133 0.5457485 1.314380277 1.052814058 1.251554368 0.896914529 0.913145767 1.021980551 1.567830158 2.495255467 1.585537508 1.534809437 0.575135126 1.591780495 0.667193125 1.271528236 0.80408577 3.454331762 0.918685319 0.850701045 0.962782508 1.445314328 0.844171988 7-methylguanine 1.130636352 1.170845554 1.176412993 0.408792202 1.114512537 0.839003683 0.878642468 1.051007417 1.07354327 0.799905911 1.275158959 1.220599672 0.817979139 1.039152902 0.762174639 1.151838784 1.132975353 0.807175778 0.496993553 0.717552797 0.975640432 0.871052109 1.400936482 0.745348094 1.223975125 0.94465198 1.024359568 0.780071449 1.447730464 0.851261017 1.408520226 1.147339405 0.843648606 0.8881374 1.14850523 0.682634647 N-glycolylneuraminate 1.458730765 1.253865137 0.884354319 0.924281827 1.300779123 0.985326503 0.49260209 1.228182996 1.208491853 0.705261366 0.922845339 0.713145952 0.882247069 1.247732503 0.742432991 1.297693693 1.014673497 0.893697925 0.984943842 1.045855734 1.365814579 0.876692248 1.073864823 1.020532112 1.568785412 0.469547474 1.388591152 0.665718531 1.629928268 1.23195448 1.912585118 0.929519171 0.683546667 0.866636837 1.420295675 0.607872353 4-hydroxybutyrate (GHB) 1.123484469 0.860769961 1.02935738 0.957423613 1.839676194 0.897270804 0.871670675 1.26450012 1.212528662 1.419828948 1.746064554 1.094927897 0.780749057 0.97064262 0.488695041 1.60844888 1.410887815 0.797109731 0.827802252 0.763992434 1.858126831 0.665305793 1.441057738 0.779659263 1.887258495 0.878908618 2.442377622 0.949057252 1.463167518 0.806476368 2.44328902 0.802248215 0.86666268 1.512856 1.237722706 0.802296335 2-methylbutyrylcarnitine (C5) 0.892755784 1.19221546 0.99383799 0.814608427 1.701706411 0.798580422 0.514664017 1.408494464 1.00616201 0.960253153 1.07263207 0.859598136 0.713019003 1.556818623 0.648967494 2.011390252 1.393213208 0.908801436 0.595910417 1.155728592 1.408599055 1.596933928 1.306224253 0.91796226 1.457144483 0.572942833 1.432033123 0.923942449 1.535705985 0.770037909 1.846000577 0.945742753 1.276348003 0.844993827 1.539307114 0.762592527 malonylcarnitine 0.833021103 0.895891452 1.051947471 1.625747822 1.196724653 0.696937993 1.371748115 0.918728346 0.709252778 1.040743011 0.707856222 1.349510965 0.791833276 0.944806598 1.222384838 0.983703207 0.733911917 0.918360879 0.704868173 0.817182996 0.97305231 1.431236885 0.832190455 1.343750074 1.153047014 1.488939837 0.862146541 1.220474803 1.061897118 1.031889973 0.974383024 1.191947128 1.016296793 0.957580298 1.223176926 1.120428279 glutamine_degradant* 1.023685553 0.89947147 1.249492089 0.676269459 0.831862834 1.20538761 0.667808509 1.251410044 0.698035756 1.612751705 1.008620246 0.752090795 2.956075525 1.09715712 0.904613916 1.595626583 1.014304709 1.284892029 1.123365525 0.751484994 1.31681415 0.542626161 1.178389932 0.69464559 0.836504298 0.857624861 1.146830112 0.991379754 1.151149875 0.805477623 1.355214941 0.917660153 1.077517006 0.7934849 0.872294547 0.680330419 2'-deoxyguanosine 5'-monophosphate (dGMP) 0.888516224 1.533472181 1.245679046 0.498444727 0.498444727 1.163903239 0.840947409 0.73374627 1.326922904 1.171431663 0.855544436 0.950348471 0.660562783 1 1.426532507 0.708997142 1.01006194 1.364691244 1.095615482 0.538223653 0.960572701 1.513384364 0.597269932 1.03524384 0.919594637 0.883647544 0.498444727 0.498444727 1.270906025 0.960680894 0.804801962 1.451101314 0.962033305 1.872954478 1.155229775 1.273664945 homostachydrine* 3.633652907 1.637933446 0.753864984 0.116123245 3.141710337 0.10663451 0.172239045 1.081063791 2.599127694 2.065345686 3.392602545 0.14755988 2.186254688 2.841730322 0.770143091 0.937346259 1.513836342 0.177171413 0.06517863 1.972712932 3.37404364 0.500533417 2.465179669 0.138393811 2.924560845 0.15331595 2.59844952 0.529507747 0.932155104 0.577818055 4.582709777 1.062653741 0.816867382 0.300888408 2.804259721 0.228426334 glutarylcarnitine (C5-DC) 0.939779987 0.917978473 0.871173705 0.660482116 2.138518931 0.646964477 1.001607053 1.051251456 0.730990273 1.37596623 1.00570666 1.126423591 0.992038294 0.94345115 1.314344948 1.120194303 0.998392947 0.733520509 0.503206366 0.828355091 1.086799949 1.284832233 0.765001436 0.882472581 0.788083231 0.980063761 1.100671301 1.041984513 1.279426622 1.001963654 1.455569392 1.609878879 1.021626282 0.806767935 1.072541038 0.946724825 beta-hydroxyisovaleroylcarnitine 0.968824995 1.192706489 0.739767409 0.762903402 1.397127673 0.448030073 0.553089921 1.62066457 1.170181341 1.079022331 1.072126321 0.879689836 0.298416202 1.136732484 0.495971355 1.144799308 0.980082522 0.3156656 0.394606881 0.888724951 1.302312059 1.069912966 2.068549679 0.751798127 1.938360793 0.604173032 1.116987647 0.415795118 1.113103549 1.14265027 1.274690624 0.68787691 1.019917478 0.592470736 1.271180029 0.896118692 2-methylmalonylcarnitine (C4-DC) 1.033259561 0.954741065 1.447246563 1.154390335 1.265919803 0.927945943 1.004873133 1.13795795 0.90568077 1.048848549 0.971770328 1.16197153 0.715729469 0.729171187 0.664942913 1.223953044 0.995126867 1.118661918 0.870145677 0.719020127 1.103207333 1.027151207 1.51510164 0.929152462 1.035777887 0.799034163 1.250734575 0.824498782 0.938571414 1.185244999 0.85793304 0.848008698 1.14236364 0.728245202 1.359719844 0.993463669 tiglylcarnitine (C5:1-DC) 1.013486446 1.385548811 0.725262145 0.692658715 1.494359545 0.786752419 0.613366341 1.370164725 0.856875135 1.135445192 0.831383323 0.861204257 0.406751151 1.529945861 0.774455334 1.29259171 1.127051861 0.684779713 0.655922422 0.7422043 1.047889368 1.404653841 1.45007346 0.712960665 1.113402326 0.516357041 1.119241437 0.688184065 1.301195736 1.073598506 1.875117853 1.110664879 0.986513554 0.81967604 1.324814214 0.780930016 N-acetyl-aspartyl-glutamate (NAAG) 0.808495738 0.8569549 0.812536896 0.468270718 0.979169159 0.421567114 1.343179082 1.161942418 0.549247715 1.396748168 0.723235472 1.751809092 1.113764917 1.043891337 1.046395417 0.911620726 1.183742192 1.086263924 0.420528731 0.841785729 1.606544466 0.441370666 0.865637672 0.519175602 1.385947152 0.884044012 1.333039776 1.153594841 1.129156426 0.872436115 0.725170443 1.200962566 1.475791158 1.020830841 1.137288417 0.956934354 glycerophosphoglycerol 1.02677204 1.018565945 0.998461036 0.791569673 1.206152725 0.69513205 0.958204015 1.1150718 1.04934476 1.230826624 1.001538964 1.094181286 1.028925095 1.08381349 1.018760594 1.262756508 0.899274962 0.691909713 0.669000505 0.702074213 0.934601503 0.928111963 0.844120414 0.82504927 1.335060248 1.008509635 1.024159353 0.949926884 1.265682549 0.900228812 1.236788767 1.221903623 0.816023921 0.615090728 0.955664 0.891745582 glycerophosphoethanolamine 1.342862448 1.394014225 1.010738465 0.752409901 1.509478786 0.78772238 0.846569026 1.200226283 1.095376806 1.11543978 1.157347859 0.741371377 0.616796817 1.102362926 0.709752406 1.306339133 1.15128694 0.793908883 0.778034519 0.989261535 1.121310723 1.058766711 0.957912665 0.759382893 1.441254759 0.720966799 1.26414604 0.778115946 1.311058744 0.922626493 1.274343278 0.85737814 0.984121536 0.697439005 1.417509663 0.64848181 glycerophosphoinositol* 1.103669986 0.803925168 0.763516583 0.863833515 1.408143072 0.805392611 0.848930928 1.140271887 0.928839049 1.160975833 0.967280895 1.327146816 0.78959996 1.229901951 0.919852081 1.114138724 1.142212479 0.759812696 0.775963522 0.920596727 1.110133612 0.871147448 1.032719105 0.872565462 2.207661613 1.055730056 1.082165161 1.046835497 1.074100135 0.864631887 1.41065961 1.24138719 0.962790097 0.804857139 1.266944049 0.820904811 deoxycarnitine 1.149596969 1.060846216 0.883120743 0.9437093 1.004432144 0.984314178 0.792409302 1.354066836 1.186612102 1.242183568 0.96950232 1.017306854 0.817074828 1.14867379 0.975918326 1.145731112 1.214765158 0.903386458 0.950298897 0.87215391 1.367399604 0.952404781 1.106018482 0.883472813 0.981398308 0.78079428 1.216209386 1.001190997 1.026420446 0.998809003 1.087476624 1.059122898 0.979000736 0.942780605 1.016401842 0.702281064 tryptophan betaine 4.337842984 0.24007854 0.24007854 0.24007854 0.24007854 0.24007854 0.24007854 0.24007854 1.301934391 1.300170113 1.372643533 0.24007854 0.24007854 1.012032898 0.24007854 0.587309307 0.24007854 0.24007854 0.24007854 0.592335221 0.24007854 0.24007854 0.24007854 0.24007854 0.352660317 0.24007854 0.987967102 0.24007854 0.24007854 0.24007854 1.251683063 0.24007854 0.24007854 0.24007854 0.472006245 0.24007854 N6-carboxymethyllysine 1.090879758 1.000900639 1.08833396 0.915126706 1.124666143 0.65674895 0.685220082 1.239888003 0.974509554 1.151536006 1.039977827 0.787907349 0.493522875 1.239301205 0.697963301 1.305230219 1.285987129 0.785061739 0.509288265 0.727610635 1.34942185 0.999099361 1.12225021 0.891353365 1.069787292 0.678944669 1.308306099 0.652011878 1.331380813 0.814457559 1.30708701 0.892944213 1.074746618 0.817569113 1.218667074 0.771399243 glycylisoleucine 0.802525962 0.839417281 0.91817645 1.632598652 1.295275998 1.287241091 1.400855998 0.971570586 0.84981936 1.095048488 0.768084546 1.154299172 0.751571721 0.688534762 1.066479633 1.005143328 0.68136853 1.447681032 1.200157456 0.60879016 1.091326931 1.09308096 0.956473528 1.277726367 1.027078364 0.731489457 0.994856672 1.129890882 0.822515487 1.794282893 0.972587376 1.296940624 0.875108334 1.167223877 0.924820944 0.942963035 methylphosphate 1.381878724 0.893132106 1.865506912 1.287658551 1.181098561 1.240149424 1.055611976 0.930688874 0.85657381 1.263458774 0.995943754 0.945802203 0.620804089 0.93069837 1.244768619 1.282430428 1.657022697 1.501205284 1.434510061 0.997924904 1.290988375 0.978401978 0.939561751 0.749048295 0.900006197 0.638908572 1.449583661 1.281872081 0.770686482 0.564730135 1.17314431 0.833113973 1.271241122 0.626118939 1.002075096 0.85488414 dimethylarginine (SDMA + ADMA) 1.343927855 0.732237929 0.610164512 1.089163736 1.250917362 0.740149509 0.887333759 1.324799649 1.714229731 0.986767197 1.872110341 0.642953121 0.615164848 1.168848934 0.560633335 1.458703934 1.38529285 0.670723004 0.775844092 1.091010892 1.581765574 0.534533546 1.047064841 0.70473549 1.266139785 1.013232803 1.460989211 0.622605714 1.160620148 0.658924868 0.954756214 0.582064407 1.383162127 0.595087711 1.262728724 0.441640618 N-methylalanine 0.882107901 0.986792959 1.790903659 2.233623541 0.948716784 1.220547139 0.871415946 0.716215602 0.828479997 0.872940447 1.176643326 1.21793663 0.350464848 0.727185876 0.781455615 0.868266976 1.25561748 0.83148924 0.934606629 1.013207041 1.108341815 1.017763505 1.519468628 1.838098441 1.163152287 0.737040605 1.095658466 0.724126649 0.584591634 1.890238195 1.05109805 0.930271684 0.653261205 1.092737831 1.36795685 1.068813843 alanylleucine 0.988012204 1.564555762 1.837298526 2.161069662 0.894239917 1.11655158 0.713066026 1.026758348 0.910114378 0.811908827 1.176471542 0.510664109 0.397844894 0.913424207 0.783900577 0.899140931 0.680658833 1.663636541 0.978834732 0.764847343 1.225466849 1.518305029 1.060983871 1.839049913 0.834124584 0.444341811 1.302831032 1.011987796 0.974191343 1.652655292 1.086563626 1.021157062 0.939327114 1.245335484 1.102388041 0.979926272 succinylcarnitine (C4-DC) 0.829491376 1.068989763 1.65421984 1.95006612 0.91561962 1.15737944 1.005189114 1.517587106 1.408612178 0.40245288 1.988351827 0.553518002 0.721122205 0.910807428 0.423946742 1.889948134 0.911363909 1.771139776 0.990675213 1.406087834 1.449641944 1.202893252 0.750371392 1.447624133 0.859629449 0.601886541 1.65697314 0.646118419 0.994810886 0.868490459 0.650526873 0.46835674 2.214168409 0.96002878 1.320971052 1.739758978 O-methyltyrosine 1.125496501 1.260290361 1.551854953 1.927930606 0.298107706 1.05129126 1.484221367 1.083243349 0.538523744 0.338091818 0.730519311 0.298107706 0.389192802 0.528151326 0.74369592 1.440881263 1.299541911 2.112203348 1 1.019940919 0.852174616 0.700826749 1.269033541 1.342151831 0.298107706 0.533911931 1.305809125 0.808263684 0.298107706 0.298107706 1.295084697 0.538959 0.785651766 0.591132665 0.298107706 0.747230296 5-methylthioribose** 1.128215603 1.376754705 1.302724049 0.661545384 0.910090407 0.524004902 0.621984216 1.50519529 0.700277674 2.01729987 1.109062598 1.232559516 0.558657928 0.675233714 0.888977697 1.534265229 1.50732669 0.830458902 0.313499464 0.945714404 0.313499464 0.313499464 1.644304719 0.762952701 1.513649846 0.636377092 1 1.23153526 1.435895159 1.289124527 1.256833804 0.973037779 1.111916307 0.693279575 0.826178339 0.313499464 cysteine sulfinic acid 1.133925272 0.560927563 1.15751283 1.59425222 1.143778058 1.011964098 0.895414566 1.009958834 0.827502322 1.071919558 0.45272687 1.076341422 0.983514418 0.837088383 0.919689827 1.002075962 0.962070306 1.213351715 1.426825545 0.755563482 0.859499777 1.769446078 0.813410844 0.997924038 1.156918321 0.766640637 0.960508514 1.298041976 1.030657399 0.869651425 1.550377433 0.779854811 0.700232341 0.849007491 1.243674903 1.116938373 ergothioneine 2.070833608 1.087230566 0.407713248 2.555515396 0.2102123 0.435172293 0.287342678 0.056037837 1.531743735 0.626040612 0.935977335 0.744224827 0.520774174 3.182850151 0.949152405 1.05453106 0.733260026 0.401039972 0.366741389 1.201965054 1.15818225 1.626696602 1.271695147 2.207731636 1.207955581 0.338122418 1.442988008 0.543406809 0.502816145 0.988125188 2.161228435 1.042221935 1.011874812 0.498682562 2.605233624 1.082454072 S-methylmethionine 1.362498768 2.06378524 0.736634359 0.612167032 1.659216193 0.401239365 0.632166444 1.252958611 1.213562124 1.08478839 1.383168287 0.65160001 0.261876621 1.413752445 0.741390504 1.526709483 4.181102235 0.368896059 0.292220034 0.91521161 1.53247221 0.900183971 1.106509512 0.711112017 1.261833021 0.716497039 1.325279416 0.688929308 1.285604745 0.807379893 1.769445413 0.871423413 1.284949804 0.415007829 1.602375608 0.364839402 piperidine 0.595993977 0.661588501 5.496607587 0.783950854 0.431357544 1.698739101 0.92821024 0.856592457 0.552930163 8.916487734 0.793166642 1.614437275 0.681851129 1.001938297 1.185378955 0.729716684 0.681878071 1.883045773 1.415291848 0.649989862 1.025922161 4.044022203 0.673357893 0.597872265 0.386290526 1.011194674 0.691089661 0.998061703 1.032670771 1.711054345 1.335918429 1.225132671 1.084100805 1.410872902 0.706589037 1.159143454 5-(galactosylhydroxy)-L-lysine 0.919677833 0.917080404 1.02218118 1.197387812 0.961990957 1.037711336 1.203588053 1.282907493 0.931774199 0.869453904 1.018563199 1.009077865 0.580165105 0.89443953 0.774737838 1.337233489 1.065910131 1.095046608 0.885443441 0.84653393 1.433832894 1.103234323 0.879876295 1.265204891 0.982326324 0.8740485 1.046156261 0.778021523 0.988746563 1.010355939 0.702947062 1.043553673 1.15085973 1.447775073 0.976178775 0.990922135 formiminoglutamate 1 1.271233934 1.60419227 1.470937324 0.897727378 1.460311117 0.939576153 0.656653392 0.503629081 1.00462471 0.489177439 1.171768016 0.81160197 0.433729429 0.700317862 1.196575589 1.0462009 1.656399287 1.005356994 0.640023378 0.943637212 1.394710459 0.751605481 1.141372444 0.85320126 0.433729429 0.794923445 0.966284893 1.658836384 1.149813348 0.909596389 1.463919407 1.199534757 1.660834573 0.660587398 0.923583711 4-hydroxyglutamate 1.599308398 1.108870608 1.054790561 1.538285313 1.133865543 0.762415745 0.818581405 1.057043671 0.98883981 0.556453378 1.376742176 1.105050587 0.680190731 1.55446232 0.467528468 1.01116019 1.546789858 1.053537032 0.651024571 0.794137591 1.116634923 0.821742243 0.664424363 0.928692034 1.032859208 0.753306047 1.409220462 0.562153692 0.955556456 0.388842512 1.342853669 0.666461347 1.243862706 0.866415421 1.159627724 0.730575029 S-methylcysteine 0.759445233 0.646842125 1.138586727 1.36755053 0.617218987 1.091739459 1.259785829 0.62210025 0.87815442 1.229357218 0.672702962 1.523244604 0.833365511 0.734488223 1.128348288 0.735091631 0.999580229 1.323633091 1.038422911 0.837584225 0.726893552 1.138785363 0.94704494 1.395332801 0.585194217 1.518284915 0.86672545 1.144247106 0.720981395 1.29615938 0.635769715 1.146821233 0.687315252 1.245498813 1.01967569 1.000419771 nicotinamide N-oxide 1.074707501 0.712185977 1.333442153 1.360146686 0.650940897 1.311048679 1.52538593 1.123764451 0.357107915 0.651287384 0.988579448 0.921242807 0.548207506 0.677332992 1.108849488 1.183880945 0.785164549 1.495900488 1.090926297 0.726158616 1.196638876 1.23896136 0.866470825 1.494569618 0.870370305 0.92089632 0.582570803 0.40863033 1.016600832 1.098214541 0.790329809 1.011420552 1.389129421 1.076614181 0.805712429 0.670286087 argininate* 1.480151331 1.229361359 0.880165294 0.577076472 1.131894895 0.471615991 0.577349218 1.17100897 1.108994187 0.493850336 2.802306795 0.557804554 0.441743215 1.803546523 0.722546634 1.532353795 1.478669076 0.804198298 0.423588328 1.207309106 0.891005813 1.215519078 1.50700906 0.758459143 1.467812405 0.556598431 2.189636407 0.886230034 1.223397432 0.854798416 1.441970633 0.850411827 1.125380267 0.754311434 1.374163073 0.790349244 2-oxoarginine* 2.107583425 1.04635736 1.021426952 1.538587714 1.293426797 0.776495675 0.508096738 1.021162576 0.98161433 0.279300081 3.733050304 0.585981349 0.368313545 3.698469228 0.456136356 1.793190886 2.128633112 0.606957705 0.530283046 1.065840091 1.016280315 1.289746769 0.946788176 0.816688457 1.125440344 0.473349704 1.604008086 0.863816751 0.983719685 0.964970258 1.102729145 0.894306762 1.410253714 0.862861526 1.503223161 0.52099903 1-methyl-5-imidazoleacetate 3.632748358 1.690376149 2.893749476 0.939458075 0.730548238 1.410456372 0.487733261 0.588680822 0.443579098 0.825482495 1.996304143 0.603246644 1.913855965 0.988774518 0.636109488 0.735709826 1.666891897 2.03188777 0.802836794 0.958316441 0.983105643 1.450347097 1.167849992 1.066016756 0.758081786 0.558231061 1.177725478 0.653062059 1.084988084 1.011225482 5.305031924 1.042183224 1.187326529 0.703100625 1.150852376 0.621605345 S-methylcysteine sulfoxide 0.426116195 0.760027205 1.142641261 1.630375484 0.814605822 1.386223777 1.370888373 0.744655431 0.306358928 1.592061523 0.740156464 1.975284777 0.672084582 0.636060112 1.615276485 0.716579621 1.182426387 1.75235132 1.214704748 0.644177893 1.028364951 1.347775248 0.849050016 1.674226774 0.642210277 1.172270069 0.717554337 1.595371192 0.952913599 1.54486965 0.604794655 1.743749818 0.914563269 1.763369606 0.600888519 0.971635049 N-methyl-GABA 1.170956701 0.456519038 1.878966523 0.968789552 1.418144507 1.165646495 0.488408422 0.573197174 1.485200768 1.125846715 2.664824604 1.315954128 0.594019057 1.026132783 1.660098546 0.200886208 0.941881657 0.826176243 0.227484362 0.815947069 2.401915718 1.076215531 1.586322696 0.316063887 2.77630876 0.505076893 0.509162817 1.474876536 0.662113157 0.909687456 0.446042733 1.139912758 1.611789074 0.973867217 2.313233439 0.219223948 leucylglutamine* 0.874442975 1.370154082 3.054387052 3.057054256 0.977952203 1.217356452 0.890747683 0.603182211 0.502702151 0.671553341 0.61222481 0.426752215 0.608447992 0.660092514 1.0929257 1.022047797 1.416215041 2.787100295 1.440025582 0.80757819 1.094002359 1.144181458 0.952427083 2.017535823 0.741547427 0.407125001 1.256854242 1.1194297 0.554601442 1.20196417 0.953744388 0.734402834 1.445461571 1.035706668 0.865934541 1.455860225 leucylglycine 0.684554904 1.06963778 5.166077005 5.528294671 0.810110036 2.083543145 1.063396844 0.439268845 0.44830731 0.580657418 0.587078858 0.720067279 1.021669238 0.518185505 1.563090398 0.737561699 1.546664849 4.535209101 2.407201097 0.717429755 0.978330762 2.121317882 0.971175591 3.410484458 0.638035927 0.474971242 0.942463479 1.276570415 0.361877238 1.312172188 0.676618498 1.040193646 1.453229932 1.723960888 0.698236693 1.744536975 valylleucine 0.970836303 2.078634044 2.688365905 3.852141749 0.910384592 1.263258068 0.674991479 0.743149486 0.806547795 0.608295601 1.202022347 0.396105113 0.446946584 1.029163697 0.95038591 0.88264947 1.202229763 2.395795522 1.222143782 0.829108062 1.150288979 1.314331105 0.785161151 2.684490674 0.546915163 0.307958221 1.119355721 1.205400775 0.581741904 1.377436124 0.729162055 0.774079678 1.290556624 1.036694947 0.932186904 1.332927527 carboxyethyl-GABA 8.506405088 0.973246383 1.108549394 0.325301032 1.096126535 0.836193269 0.500299813 1.174456536 0.727359841 0.325301032 1.430683028 0.325301032 0.325301032 2.016594415 0.898118209 1.026753617 0.94522179 0.325301032 0.325301032 1.377634837 0.325301032 0.325301032 0.662680641 0.325301032 1.394051373 0.325301032 0.621401172 0.325301032 0.867104097 0.325301032 0.325301032 0.325301032 1.202733603 0.807285017 1.134422222 0.325301032 trimethylamine N-oxide 2.306168522 1.810873654 1.987588241 1.863663884 0.846492245 0.431748209 0.840688927 2.970175066 0.836383135 1.696530247 0.853242387 1.374400989 0.630912815 0.705251327 0.714948215 1.003577962 0.996422038 0.431748209 0.431748209 0.661014711 0.794877493 1.869312619 0.431748209 1.509838589 1.253648812 0.752663343 1.105683516 0.653581826 1.312474236 0.825613825 1.711399237 0.822660638 3.502747076 1.190775236 0.713988509 0.431748209 N6-methyllysine 1.034511299 1.112966603 0.997061038 0.709167904 1.73586744 1.035022704 0.949673025 1.294076265 0.647043322 1.260327943 1.845045403 0.839441604 0.411463088 1.644104578 0.497712657 1.145369708 0.645762826 0.813818648 0.846953404 1.328882392 1.21979382 0.813413535 0.977514568 0.765561937 1.275063751 1.230306666 2.481543927 1.950454044 0.817713988 0.92206466 0.897420063 0.608919285 1.244211163 0.471722518 1.002938962 1.032467799 imidazole propionate 1.098856588 0.827261789 4.648402096 2.453719387 0.681617698 1.706289928 1.370412575 0.248565108 0.612036484 1.434650107 0.9304902 1.716076848 1.331460508 0.439914613 2.074300796 0.39434116 0.732267805 3.469809431 1 0.507511741 0.650317873 1.672489036 0.699472928 2.192898894 0.818747914 1.196019406 0.418367553 1.052916748 0.248565108 1.699845527 1.347718222 2.418903163 0.400770037 0.99440326 0.903115079 0.553330487 phenylalanylglycine 1.02588092 0.921663195 2.017830043 3.670240069 0.79650472 1.475477215 0.939927387 0.704835855 0.766009038 0.863223437 1.198512964 0.376529189 0.732618306 0.737616224 1.133233329 0.939340732 0.913785761 2.014990512 1.936448992 1.190571638 0.976692772 1.656713223 0.883254553 2.318345072 0.600258409 0.648297696 1.172992507 1.383697517 0.676053199 1.342260096 1.023307228 0.74111988 1.329526444 1.685316425 0.905298101 1.691701351 tryptophylglycine 0.820420563 1.107461686 1.553109248 1.671505066 1 1.276469765 0.608354831 1.216527214 0.903743996 0.740470291 1.127233923 0.611076696 0.366921386 0.807275844 0.385548022 0.834717249 0.387828618 1.522882334 0.863147265 0.683707846 1.005713158 1.651546138 0.800966548 1.727626822 0.922188184 0.417735188 1.515894163 0.366921386 1.250736155 1.215808031 1.337074218 1.210703739 0.950656387 1.566145771 1.020866924 0.657541454 valylglutamine 0.930097965 0.867418371 1.50818667 1.933060303 0.826912726 1.674632723 0.835446081 0.844461987 0.858975832 0.826520706 1.160329197 0.840639881 0.797491692 0.925890838 0.945560076 1.006024526 1.035136504 2.122248944 1.471960711 0.911485499 1.216945243 1.243482503 0.884954198 1.468406983 0.947456702 0.688337505 1.265159522 1.154348991 0.829587246 1.454312499 1.092357797 1.025442034 1.463967993 1.326190246 0.952504914 0.993975474 valylglycine 0.923633837 0.88222451 1.905432042 2.42628643 1.073481458 1.497209852 0.885764791 0.805193101 0.709478504 0.68714174 0.84106785 0.727099122 0.738925176 0.766389618 0.781799403 0.816009271 0.999182333 1.85959102 1.331472692 0.736335403 1.017049352 1.683904568 0.94985413 1.823976955 1.055344719 0.600130711 1.108992223 1.000817667 0.901482143 1.344453616 1.13199727 1.065945502 1.150954299 1.608397946 0.883935706 1.168337171 prolylglycine 1.83327221 0.990292571 0.859935634 0.910527092 1.713535798 0.793500945 0.604956619 0.964258585 1.154245661 0.642211502 1.316530832 1.140543077 0.58829748 1.592535241 0.649194499 1.009707429 1.953425869 0.942106873 0.634241282 0.780365443 1.408763203 0.965367546 1.129623833 0.945438035 1.823367729 0.561866338 1.394159509 0.935365768 1.211938209 0.786873533 2.205563726 1.170115244 1.148651679 1.112362303 1.01306213 0.62307115 (R)-3-hydroxybutyrylcarnitine 1.20602899 1.333328413 1.163117381 0.614629112 1.133510384 0.802617182 0.933326704 0.743635764 0.598331204 1.337401236 0.551742809 1.276336271 0.538991201 0.97521288 1.262978089 0.771587474 1.245481163 0.582351328 0.658912728 0.617217982 0.977942224 1.768869497 1.599619434 0.870727676 1.432951943 0.984027755 1.137790213 1.232322112 1.131855026 1.232261525 1.749999062 1.557722074 0.495071184 0.884790869 1.015972245 0.818051285 N-acetylcarnosine 1.230965364 0.996169879 1.490711393 1.006855059 0.848928463 0.823348022 0.881333914 0.942467774 1.003830121 0.911509781 1.191607242 1.240058511 0.427377714 1.038531962 0.74609067 1.0075391 1.0048842 1.108976022 0.840937493 0.65922962 1.222343174 1.124996421 1.058633552 1.122999104 1.152955651 0.765675284 1.119387925 0.954106397 1.150240936 0.965850948 0.896772136 1.138280466 0.822374168 0.878917327 0.968886564 0.802245269 histidine betaine (hercynine)* 2.20215833 0.885512777 0.078965212 2.212503436 0.078965212 0.17643083 0.078965212 0.078965212 1.320279043 0.607635574 0.673314552 0.537527562 0.382345341 2.454415551 0.732377727 1.015643385 0.730752389 0.078965212 0.078965212 0.984356615 1.144183772 1.6515535 1.286828481 1.593859008 1.158537378 0.078965212 1.563843375 0.347404706 0.606077435 0.828172053 3.345709569 0.782448437 1.204083676 0.361434459 2.895524925 1.150351297 2,8-quinolinediol 0.381397353 0.381397353 1.007919084 1.141390522 0.381397353 1.008285181 2.058696091 0.381397353 0.381397353 2.177019143 0.381397353 1.000769027 0.381397353 0.381397353 0.593316271 0.381397353 0.381397353 0.529735908 0.543864133 0.381397353 0.381397353 0.535039852 0.381397353 1.419503827 0.381397353 1.544664413 0.381397353 0.533155791 0.381397353 0.999230973 0.381397353 0.646094536 0.381397353 0.496782698 0.381397353 2.265172663 dimethyl sulfone 0.796000605 0.955013644 0.830134587 0.913527325 1.159594991 0.758120239 0.601191036 0.435300502 0.63991041 0.878311557 1.024400287 1.080289 0.559684485 1.340379422 0.502080861 0.480510594 1.478087583 1.241276389 0.94187869 1.252114481 1.498919999 1.070186379 0.911987357 0.285188099 1.365391413 0.975599713 1.817836261 1.200595756 1.514830229 1.028598903 1.116347347 0.355645817 1.182939673 1.032954609 1.54255799 0.884741579 o-Tyrosine 0.724049291 1.234701724 1.046561238 1.777991826 0.930101693 0.84422147 0.295046295 0.703379044 0.789993713 0.295046295 1.140021225 0.621545402 0.941827866 1.090381971 0.295046295 1.341740636 1.239540983 1.211381293 0.295046295 0.295046295 1.28874884 1.24508379 1.107773358 1 0.295046295 0.45370081 1.193919789 0.672413486 0.640017066 0.658184493 0.295046295 0.830195698 1.311210041 1.520130109 0.490136681 0.295046295 2-aminoheptanoate 0.846279589 0.665224706 1.272870563 3.202766573 1.005497206 0.930985059 0.385696439 1.154787809 0.736097309 1.257916171 1.179809947 1.352821459 0.316278788 0.713928781 0.44516759 0.316278788 1.167436362 1.026762884 0.822640954 0.316278788 1 1.508278285 0.547209069 3.269880551 1.091278734 0.524412661 0.44345066 0.430070301 0.513084822 1.279980774 1.454141957 0.964505241 1.061491196 1.809195641 0.884723224 0.316278788 benzoylcarnitine* 2.860952222 2.173357257 0.247459465 0.523320012 3.034460284 0.134180882 0.216523499 2.875909789 2.413862356 0.385709016 3.139770468 0.491304276 0.074012472 3.734037117 0.22665757 3.60100014 2.394149031 0.136242684 0.067986137 1.385154531 2.400519511 0.382955991 3.205736138 0.614845469 1.826055124 0.382281568 3.057344382 0.315488804 3.267047519 0.243137987 2.968860227 0.477079934 2.646140248 0.22016522 2.711641902 0.18703478 methionine sulfone 1.272900574 1.813447881 0.731791604 0.361216839 1.493078419 0.370812196 0.348151223 1.850039983 1.82579546 0.837683421 1.652494306 0.499718024 0.590612518 1.696352238 0.315908064 3.341148519 2.417384822 0.414922587 0.312434869 1.162316579 1.82352298 0.535271441 1.607293969 0.398291576 1.646104656 0.432372947 2.232069866 0.368898713 3.795130842 0.373696434 3.292156455 0.62204151 3.078252739 0.580677079 1.594201406 0.418884723 fructosyllysine 1.063908969 0.813792824 1.627149161 1.138150911 1.077473837 1.047117857 0.708739251 0.955306822 1.064386567 0.79337747 1.083455442 0.505413966 0.457492661 0.914223719 0.522501858 2.617688017 1.10293591 0.880182896 0.649016882 0.82079514 1.077342481 1.910831315 0.831259387 0.92389459 0.845530498 0.841285345 1.222155607 0.613885412 1.144977812 1.39175339 1.044693178 0.952092862 2.753337352 1.27226574 2.438104568 0.858040097 N-methylpipecolate 6.219999685 0.347604759 1.13226246 0.555986084 1.53264649 0.613911515 0.517316299 1.000851541 3.161288671 0.999148459 2.329381791 0.346598662 0.59248321 8.053789798 0.56885173 1.658158644 1.100643233 0.409809058 0.555491403 3.30785652 1.54306088 0.36040494 4.842139641 0.346598662 2.445647102 0.436837349 2.498740409 0.41051244 0.580534078 0.682689411 4.390888122 0.439656785 1.263850086 0.346598662 3.360180487 0.788816467 O-sulfo-L-tyrosine 1.162903504 1.043034062 1.10827439 0.986760648 1.296431596 1.039701614 0.835556335 0.933090708 1.550168952 0.582613724 1.433884082 0.584948629 0.725322488 1.077942543 0.640454704 1.106564318 1.400181421 0.67917796 0.779392541 1.156096104 1.473867968 0.703551961 0.957130368 1.013239352 1.172221202 0.520886716 1.132516847 0.363631381 1.164893107 0.63335681 1.021543066 0.780828563 0.931139472 0.985867245 1.718632929 0.520431793 N-acetylmethionine sulfoxide 1.167242644 1.532109758 0.769294955 0.773144487 1.239138235 0.69740817 0.751786955 1.330858683 0.821923885 0.719379607 0.930055129 0.616327836 0.541124503 1.036744258 0.7493483 1.26178327 1.094136578 0.945153117 0.711905694 1.031466701 1.150702356 1.049338985 1.370178225 1.005347447 1.396150932 0.425731149 1.348876679 0.653811783 1.499011756 0.955840133 1.680218477 0.994652553 1.111503408 0.844052066 1.160326927 0.692049878 methyl glucopyranoside (alpha + beta) 0.975439925 1.926147341 2.9508999 1.486285961 1.185238772 0.580932438 0.6419641 0.696242805 0.997851404 0.369086851 1.056223589 0.399691706 0.377094159 1.184343724 0.741649631 0.828801286 1.636864093 1.873201584 1.102063502 0.442158348 1.242579566 2.386708703 1.175916161 1.240866464 0.38126784 0.424915047 1.277887431 0.30104719 1.511589504 1.091205836 0.804153791 0.522568273 1.191030917 1.002148596 0.573662982 0.714673087 phenylacetylcarnitine 1.092945862 1.556665952 0.312573364 1.583938403 2.251860397 0.270001785 0.626814018 2.044028501 0.89863045 0.82504606 1.402361414 1.012177758 0.17096697 1.200120817 0.429628531 1.904708736 1.420961424 0.105776458 0.203194032 0.96307979 1.73411654 0.421732856 2.194742229 1.364087023 0.987822242 0.737143594 1.229108214 0.747863183 2.233475641 0.298519195 1.050187345 0.55595783 1.395027851 0.362975912 1.69462032 0.408904105 adipoylcarnitine (C6-DC) 1.188162097 1.779065725 2.028899396 1.166948174 1.433753842 0.965760907 0.804258666 1.176905379 0.929291932 0.684609095 1.016029823 0.441198942 0.792289417 1.060070523 0.294649142 1.212547001 1.582911251 0.841322133 0.413588328 0.902592372 1.244255747 1.643509735 0.929941152 1.267949582 0.772502704 0.335483449 1.487059604 0.510882209 1.609420875 0.620960888 1.472918419 0.487625122 0.818724997 1.033439641 1.140805547 0.983970177 4-hydroxyphenylacetoylcarnitine 0.715172877 1.108447135 0.822702615 2.096728208 1.056211445 0.698079364 1.10962826 1.21537391 0.562736704 1.815087585 0.92083296 1.84747454 0.301386843 0.75485216 1.020675192 0.853031558 1.011496261 0.376356564 0.542828443 0.51511473 0.756603178 1.160013173 0.891120759 1.840921861 0.884067081 1.106589193 0.948215981 1.270732443 1.272956353 1.620257141 1.352855602 1.245353972 0.810114792 1.001431073 0.855350817 0.998568927 thioproline 0.883616615 0.798532191 0.87519194 1.274819268 1.203675255 1.205753005 0.846284709 0.930042019 0.821802721 1.006870346 0.987575847 1.671988488 0.621516894 0.993415688 1.014269782 0.977392307 0.947409975 1.233545172 0.909432017 0.951364135 1.317276831 1.116272049 1.102080527 1.175775172 1.127367693 1.006584312 0.895030514 1.263514184 0.746949449 0.963649096 1.348577997 1.410691875 0.825043327 1.255721879 1.196597134 0.637329395 (S)-3-hydroxybutyrylcarnitine 1.625263363 1.6748458 2.249455526 2.116364556 1.856355003 0.59274412 0.597005563 0.730459579 0.725691558 1.522185889 0.397050076 1.119491625 0.37940638 1.066959497 1.066503885 1.02095022 1.726179805 0.582626016 0.394340291 0.758455945 1.028937228 0.757835519 3.292664356 0.745473665 2.414248446 0.750911539 0.788704945 0.792088709 1.497319023 0.97904978 3.249280325 1.206808603 0.650381076 0.750503248 1.201502753 0.431255754 methylsuccinoylcarnitine 0.982352912 0.841245563 1.185952675 1.248754709 0.995525375 0.768450242 1.004574942 1.58964359 0.396526314 1.162416619 0.606509198 1.004474625 1.562278157 0.668102477 1.084320608 0.906636018 0.671358438 0.870124418 0.783364006 0.772654878 1.048741581 1.596112167 0.671338622 1.164810599 0.839424999 1.338577879 0.858100025 1.033446365 1.831060311 1.394368883 0.722460561 1.34480619 0.506866128 1.0331739 1.449427947 0.879936887 succinylglutamine 1.324256915 0.785428421 0.639288335 1.020027751 0.956561626 0.610453649 1.13398468 1.392447594 1.214680519 0.765635751 0.986434109 0.882660199 0.690765332 1.437588872 0.834405532 1.186562543 1.67417779 0.869833953 1.431144214 0.858859685 1.697875097 0.988876657 0.597208844 0.881920554 1.022940461 1.370143571 1.143043897 0.77966607 1.418879868 0.390154121 1.011123343 0.78980322 1.628371405 1.334594743 2.47407229 0.758118894 2'-O-methylcytidine 0.688236996 0.667101238 0.896187371 0.667101238 1.114385385 1.11265252 1.008947178 1.164355637 1.143258893 1.193209638 0.667101238 1.782699304 0.667101238 0.742362224 0.991052822 1.021616929 0.740196955 0.667101238 0.884915616 1.354401901 1.837965687 1.078450369 1.288195381 0.667101238 0.72816443 1.3860649 0.84861322 0.775107857 0.786204049 0.865499719 1.815045045 0.667101238 0.894672332 0.667101238 0.87662192 0.667101238 gamma-glutamyl-alpha-lysine 1.884246402 1.184376554 0.295838146 0.651432072 1.504470087 0.516640997 0.340183657 1.402355971 0.989764122 0.96677135 2.063964961 1.104711139 0.496321854 1.471535031 0.698859717 0.724376715 2.022763553 1.009112641 0.295838146 1.590881744 1.811313792 0.714247325 1.398146588 0.880723476 1.175713128 0.394761435 1.225509778 0.887822673 1 0.755474804 1.448859717 0.48287369 1.184679373 0.822185189 1.41269232 0.362705155 glycerophosphoserine* 1.110046472 1.272528067 1.020601463 0.788525429 1.504769367 0.754117562 0.754354854 1.043398386 0.814198677 1.316841412 0.958846493 0.977719479 0.771879314 1.090629672 0.88607641 1.015529878 1.197708783 0.722118237 0.777834444 0.768716476 1.211403743 1.167761862 0.984470122 0.695031235 1.949878783 0.892578955 1.115799124 1.047689266 1.136281541 0.931586223 1.195134976 1.108064897 0.793456159 0.705818657 1.227672911 0.746852318 N,N,N-trimethyl-5-aminovalerate 0.656397713 0.564159977 1.279843428 1.583968852 0.585074887 1.446153754 1.346153173 0.69562408 0.720420802 1.586676742 0.968807864 1.218617582 1.097697954 0.537896036 1.39331056 0.882967522 0.823252606 1.492611035 1.423485452 0.547794347 0.842539141 1.369605715 0.620472849 1.517805552 1.031192136 1.273794685 0.649110501 1.473092013 0.649609737 1.51499257 0.601977551 1.45546683 0.722269145 1.222879831 0.645906006 0.826225801 (N(1) + N(8))-acetylspermidine 0.919521556 1.035189207 0.993772922 0.881326339 1.443320231 0.825739911 0.622909781 1.643406062 1.445069449 0.379259647 1.683245686 0.545881523 0.6089237 1.260708692 0.368141211 1.9289288 1.191914608 0.808717462 0.667156644 1.006227078 1.879673944 1.165765801 1.140297636 0.894897004 1.427665458 0.49740573 1.374465432 0.516301383 1.346880565 0.899467214 1.320155289 0.592296855 1.339771208 0.654699931 1.489131612 0.507170551 butenoylcarnitine (C4:1) 0.159103919 0.159103919 6.829123479 5.47428643 0.284683774 1.297054575 1.289912227 0.440637919 0.159103919 2.101939385 0.183270495 1.540998126 0.412931066 0.665630474 0.948187507 0.653629578 1.020095901 1.415372785 0.771288652 0.159103919 0.159103919 1.768932759 0.802245694 1.212082773 0.159103919 1.275271357 0.159103919 1 0.159103919 1.735576052 0.337826553 1.179335423 0.550391662 1.296969609 0.325000021 0.739305144 isocaproylcarnitine 0.976739747 0.885801742 0.612587888 0.425491857 1.616619483 0.810510227 0.505189558 1.015757005 0.880073849 3.032288689 0.645882468 1.397480628 0.59220582 1.456219349 1.164744814 1.654461394 1.148018756 0.91089563 0.45025685 0.698909356 1.044564023 0.425491857 1.329275469 0.54916301 2.209914226 0.948950706 0.693509033 0.696313294 1.279123289 1.917031807 2.216738657 1.410418885 1 1.301327651 1.185425065 0.699618223 hydroxyasparagine** 0.885761247 0.649280274 1.314473782 1.33470108 1.063196155 1.28077333 1.306774837 0.697695392 0.705753517 1.185075291 1.180218553 1.427603762 0.861063719 0.893136149 1.019036539 0.890485244 0.938228852 1.510457213 0.763015394 0.739641367 1.391264118 1.121551189 1.162837366 1.331866682 0.962344664 1.336075334 0.989896111 0.815646973 0.733289347 0.678967279 0.755082201 1.299013426 0.8582098 1.29143551 1.010103889 0.981966823 3-hydroxybutyroylglycine** 1.224263585 1.009438538 0.833347213 0.784162761 1.129539946 0.631049649 0.826872276 1.135612239 0.90641733 1.276471735 0.951395048 1.037296564 0.498791637 1.175449155 0.822416571 1.318120981 1.11717644 0.774052004 0.908003012 0.829669325 1.263346723 1.033353394 1.075243025 1.217450393 0.990561462 1.123043547 1.269905795 0.916427641 1.234782997 0.85112367 1.438886881 0.892795238 0.906503182 0.812611446 1.141404654 0.823880343 N,N,N-trimethyl-alanylproline betaine (TMAP) 0.834963542 1.398171792 1.068162247 1.077570727 0.82536492 1.407230862 0.824447132 1.179662564 0.830926689 1.091570059 1.106666003 0.796220566 0.91083724 1.045844939 0.736229564 1.164922602 0.876198497 1.624134418 1.184785795 0.799765049 0.887301752 1.172571792 0.962293823 0.974185069 0.913476386 0.624916395 1.139924636 0.8338837 1.042748042 1.109296782 1.025814931 0.900023347 1.183653457 1.690382049 0.868301056 0.951107907 3-formylindole 0.865879769 0.933902292 2.19259413 1.94435729 0.956557974 1.735590181 1.45023412 1.321623521 1.007216359 1.003459932 1.293109687 1.014358872 0.483943955 0.996540068 1.168164286 0.937326102 0.596329057 1.538747725 1.109909706 0.530138763 0.559782115 2.631430139 0.718256495 1.378091486 0.708954314 0.910704412 0.812851395 1.360711322 0.940350229 2.596043041 0.752400162 1.907638985 0.459301941 1.427914507 0.787704414 0.834034586 3-amino-2-piperidone 1.207158995 0.925490375 0.560309209 0.59157242 1.530631637 0.518904811 0.599130745 1.184461248 1.397575298 1.320170971 1.274255379 0.55418997 0.399170487 1.432478464 0.59363298 1.592383054 1.328419822 0.412054679 0.400286348 0.793902506 1.43300444 0.564201867 1.269864661 0.396512695 1.443590796 0.747978099 1.386675266 0.676726068 1.100253034 0.760928405 1.317257538 1.074509625 1.217653525 0.631899157 1.868166039 0.430407987 N,N-dimethylalanine 1.986768024 0.231515023 3.572813098 1.460194188 0.840003763 0.933300144 1.068929689 0.330879095 1.50599553 1.690765481 1.416706701 1.007389135 2.018743335 0.894447287 0.765676998 1.206451267 0.865920339 0.806941575 0.680049665 0.680498984 1.4603414 1.404948557 1.269907288 0.889053925 0.863628966 0.231515023 1.679007084 0.759571964 0.668513419 1.17030087 0.754531263 1.542202385 0.231515023 0.998198307 1.001801693 0.458227819 3-hydroxyhexanoylcarnitine (1) 0.602861092 1.423027813 0.948108353 0.272798862 1.082546389 0.928815369 0.863860144 0.820717455 0.791773251 2.049159163 0.414176537 2.058447335 0.991016083 0.989153085 1.503531115 0.750943449 1.024914091 1.008983917 0.752930055 0.763755855 1.054129949 1.544876566 1.629268271 0.421316609 1.843895165 1.237871625 1.04688658 1.576604693 0.806472608 2.092507326 1.139913336 1.811205355 0.480849514 0.878183357 1.103613011 0.691167672 3-hydroxyhexanoylcarnitine (2) 0.528103217 1.06735564 0.623356087 0.173123753 1.025089341 0.777705566 0.91862931 0.863182578 0.774707572 1.825839718 0.384117352 1.82559825 0.714412976 0.81356666 1.076921975 1.00960541 1.100572701 0.648516807 0.677422038 0.654753243 1.131674871 1.184726707 1.755879299 0.394048135 1.950413569 1.125773696 1.055493059 1.213609164 1.020693966 1.564285249 1.122002755 1.41911572 0.451265567 0.668144278 0.99039459 0.691733873 N-(ADP-ribosyl)-arginine (1)* 0.64956428 1.401589516 1.216915119 0.64956428 1 0.668011095 1.569036075 0.780953657 0.64956428 0.821743955 0.676681424 1.183883782 0.64956428 0.64956428 1.063939381 0.777682782 0.64956428 1.887937957 0.64956428 2.084661089 1.495294648 2.176524976 0.725842376 0.906136217 0.64956428 0.707650285 0.784197208 1.045134718 0.64956428 1.929906686 0.715718618 0.986943826 1.354777495 1.12042212 0.902865342 0.64956428 carboxymethylarginine 1.194076632 0.944165024 1.292737854 0.580742364 1.244917071 0.66737911 0.653730136 1.154324193 0.725096594 2.054653233 1.131262681 1.422344183 0.643712394 1.34295079 0.635108921 1.286023259 1.15860841 0.905670775 0.520524426 0.379642164 1.019879405 1.248930538 1.036442921 0.831437554 0.379642164 0.899236486 1.067964567 0.585332369 1.094979025 1.903081133 1.025823159 0.89715649 0.931519416 0.840114288 0.998582545 1 hydroxy-N6,N6,N6-trimethyllysine* 1.820354431 0.640841115 0.193967462 0.586188264 1.55953872 0.537349852 1.024456346 1.689966623 0.909219152 1.624869219 0.37430086 0.735324088 0.433047607 2.146402433 1.150652326 2.12452773 2.630935183 0.314693519 0.89306382 0.64171566 1.905057027 0.573471151 1.253037983 0.337160706 1.257456253 1.325854311 1.746207346 1.259508005 1.367239692 0.60759687 1.321808548 0.827041427 0.975543654 0.451057628 1.567059656 0.915840506 leucylhydroxyproline* 1.457448836 1.049128548 0.625158733 0.777583146 1.388955392 0.789684333 0.809483938 1.276530636 1.657102354 0.594433583 2.289736798 0.781454841 0.329777142 1.288218528 0.373089582 1.230738427 1.436940419 0.86732594 0.612986879 1.095216273 2.042068273 0.329777142 1.56720966 0.772698558 1.539925778 0.51667848 1.216324503 0.615387416 0.792671619 0.822709372 1.138064024 0.858657456 1.150212322 1.489002717 1 0.43764923 isoleucylhydroxyproline* 1.236665711 0.902246993 0.909292045 0.99284869 1.122384488 0.989521213 1.184331455 0.956019371 1.164718846 0.70017045 1.696186502 1.308475751 0.483287652 1.192843741 0.524597275 1.00715131 1.221280133 1.379386236 0.764862658 1.175443627 1.424981114 0.65968469 1.612795794 1.399170605 1.245882502 0.984642078 1.288976677 0.895268898 0.574995597 0.808606026 0.819715083 1.024271951 0.865190602 1.616769553 0.990147116 0.568058259 1-methyl-5-imidazolelactate 1.056527638 0.951005814 1.394645744 1.548673248 0.822435145 1.207526326 0.996534314 1.003465686 0.778280619 1.117195286 1.028062705 0.978787213 0.98693272 0.852282383 1.078487214 0.917353151 0.89612381 1.655132834 0.948965408 0.755593 0.558638918 1.121330693 0.871536877 1.574482978 0.946912395 1.111121538 1.116834718 1.416598195 0.958706011 1.350689097 1.410163878 1.225712928 1.034821961 0.870233832 0.962489181 0.738873008 3-hydroxyoctanoylcarnitine (1) 0.963408364 1.570449064 2.246405803 2.327333657 1.663014825 0.757375348 0.877054161 0.650297257 0.899558788 4.703228701 0.756286339 2.953425003 0.655602086 0.934065883 2.004580381 0.897516312 1.224485408 0.847529399 0.479925779 0.479925779 1.359017742 0.916875432 3.092776085 0.532548748 4.514521677 2.107970798 0.875717437 2.718339285 1.004720597 1.648759558 2.256604162 1.438300398 0.703102507 0.995279403 0.979813607 0.479925779 3-hydroxyoctanoylcarnitine (2) 0.628006919 1.041244671 0.797337255 0.573066584 1.089906122 0.868473303 1.20227345 0.835000378 1.137244273 2.17798007 0.724185325 3.544993801 1.66374111 0.926031947 1.459166408 0.936333543 0.932689941 0.902681436 0.750846725 0.792662702 1.146036221 0.952774073 1.814503375 0.674212268 2.515221627 1.941202932 1.13698663 2.014194165 0.958755329 1.973351802 1.086831374 1.63857276 0.56256091 1.053935224 0.946782633 0.953182983 N,N-dimethyl-pro-pro 1.197281953 0.995463615 0.446537462 0.565632471 1.44270418 0.761546042 0.43054199 2.060756476 1.530799633 1.2287212 1.151238946 0.496766964 0.476941858 1.691716288 0.375637764 1.884761295 1.534969237 0.760916824 0.649273598 1.004536385 1.590930165 0.617001492 1.314789145 0.439997781 1.315727347 0.703038875 1.685618045 0.475990885 1.356868764 0.631572011 1.492192144 0.438322039 1.745716094 0.733979622 1.734695949 0.465008642 oxindolylalanine 1.099328642 0.832881626 1.609655529 1.693330962 1.359571923 1.275581869 0.822520556 1.498991765 0.772511782 0.817708269 0.867806769 0.48928753 0.60038979 0.948963546 0.844462874 1.25140565 1.083823135 0.906152101 1.308663174 0.723094464 1.003549323 1.246549345 1.276707778 0.996450677 1.176154478 0.960086821 1.30169983 0.537571407 1.370045441 0.636455386 1.057624409 0.690097429 1.276174883 1.141034953 0.717873546 0.705764856 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PLATFORM KEGG PUBCHEM INCHIKEY SMILES putrescine Pos Early C00134 1045 KIDHWZJUCRJVML-UHFFFAOYSA-N NCCCCN spermidine Pos Early C00315 1102 ATHGHQPFGPMSJY-UHFFFAOYSA-N NCCCCNCCCN 5,6-dihydrothymine Pos Early C00906 93556 NBAKTGXDIBVZOO-UHFFFAOYSA-N O=C(NCC1C)NC1=O guanine Pos Early C00242 135398634 UYTPUPDQBNUYGX-UHFFFAOYSA-N NC(N1)=NC2=C(NC=N2)C1=O N6,N6,N6-trimethyllysine Pos Early C03793 440120 MXNRLFUSFKVQSK-UHFFFAOYSA-N C[N+](C)(CCCCC(C([O-])=O)N)C N-acetylputrescine Pos Early C02714 122356 KLZGKIDSEJWEDW-UHFFFAOYSA-N CC(NCCCCN)=O adenosine 5'-diphosphate (ADP) Pos Early C00008 6022 XTWYTFMLZFPYCI-KQYNXXCUSA-N NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](COP(OP(O)(O)=O)(O)=O)([H])O3 5-methylthioadenosine (MTA) Pos Early C00170 439176 WUUGFSXJNOTRMR-IOSLPCCCSA-N NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CSC)O3 adenosine 5'-diphosphoribose (ADP-ribose) Pos Early C00301 192 SDMADEZQMYCSNO-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(OP(O)(OC4OC(C(C4O)O)CO)=O)=O AICA ribonucleotide Pos Early C04677 65110 NOTGFIUVDGNKRI-UHFFFAOYSA-N NC(C1=C(N(C2OC(C(C2O)O)COP(O)(O)=O)C=N1)N)=O arginine Pos Early C00062 6322 ODKSFYDXXFIFQN-UHFFFAOYSA-N N=C(N)NCCCC(N)C(O)=O argininosuccinate Pos Early C03406 60150382 KDZOASGQNOPSCU-UHFFFAOYSA-N NC(C(O)=O)CCCNC(NC(C(O)=O)CC(O)=O)=N aspartate Pos Early C00049 5960 CKLJMWTZIZZHCS-UHFFFAOYSA-N NC(C(O)=O)CC(O)=O beta-alanine Pos Early C00099 239 UCMIRNVEIXFBKS-UHFFFAOYSA-N NCCC(O)=O carnosine Pos Early C00386 439224 CQOVPNPJLQNMDC-ZETCQYMHSA-N OC([C@H](CC1=CNC=N1)NC(CCN)=O)=O choline phosphate Pos Early C00588 1014 YHHSONZFOIEMCP-UHFFFAOYSA-N C[N+](C)(CCOP(O)([O-])=O)C creatinine Pos Early C00791 588 DDRJAANPRJIHGJ-UHFFFAOYSA-N CN(C(N1)=N)CC1=O cysteinylglycine Pos Early C01419 439498 ZUKPVRWZDMRIEO-UHFFFAOYSA-N NC(C(NCC(O)=O)=O)CS 2'-deoxycytidine 5'-monophosphate Pos Early C00239 13945 NCMVOABPESMRCP-UHFFFAOYSA-N NC1=NC(N(C2CC(C(O2)COP(O)(O)=O)O)C=C1)=O dihydroxyacetone phosphate (DHAP) Pos Early C00111 668 GNGACRATGGDKBX-UHFFFAOYSA-N OCC(COP(O)(O)=O)=O homocysteine Pos Early C00155 778 FFFHZYDWPBMWHY-UHFFFAOYSA-N O=C(C(CCS)N)O gamma-glutamylglutamate Pos Early C05282 92865 OWQDWQKWSLFFFR-UHFFFAOYSA-N O=C(O)C(N)CCC(NC(C(O)=O)CCC(O)=O)=O glycine Pos Early C00037 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(O)=O guanidinoacetate Pos Early C00581 763 BPMFZUMJYQTVII-UHFFFAOYSA-N NC(NCC(O)=O)=N histamine Pos Early C00388 774 NTYJJOPFIAHURM-UHFFFAOYSA-N NCCC1=CNC=N1 hypotaurine Pos Early C00519 107812 VVIUBCNYACGLLV-UHFFFAOYSA-N NCCS(O)=O isoleucine Pos Early C06418,C00407,C16424 6306 AGPKZVBTJJNPAG-UHFFFAOYSA-N NC(C(O)=O)C(C)CC citrulline Pos Early C00327 9750 RHGKLRLOHDJJDR-UHFFFAOYSA-N NC(C(O)=O)CCCNC(N)=O saccharopine Pos Early C00449 160556 ZDGJAHTZVHVLOT-UHFFFAOYSA-N NC(C(O)=O)CCCCNC(C(O)=O)CCC(O)=O leucine Pos Early C00123 6106 ROHFNLRQFUQHCH-YFKPBYRVSA-N O=C([C@H](CC(C)C)N)O lysine Pos Early C00739,C00047 5962 KDXKERNSBIXSRK-UHFFFAOYSA-N NC(C(O)=O)CCCCN methionine Pos Early C00073 6137 FFEARJCKVFRZRR-UHFFFAOYSA-N CSCCC(N)C(O)=O nicotinamide Pos Early C00153 936 DFPAKSUCGFBDDF-UHFFFAOYSA-N NC(C1=CN=CC=C1)=O ornithine Pos Early C00077 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N O=C(O)[C@@H](N)CCCN glutathione, oxidized (GSSG) Pos Early D00031,C00127 65359 YPZRWBKMTBYPTK-BJDJZHNGSA-N O=C([C@@H](NC(CC[C@@H](C(O)=O)N)=O)CSSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)NCC(O)=O phenylalanine Pos Early C00079 6140 COLNVLDHVKWLRT-UHFFFAOYSA-N NC(C(O)=O)CC1=CC=CC=C1 proline Pos Early C00148,C000763 8988,145742,614 ONIBWKKTOPOVIA-UHFFFAOYSA-N OC(C1CCCN1)=O pyridoxal Pos Early C00250 1050 RADKZDMFGJYCBB-UHFFFAOYSA-N OC1=C(C)N=CC(CO)=C1C=O pyridoxamine phosphate Pos Early C00647 1053 ZMJGSOSNSPKHNH-UHFFFAOYSA-N NCC1=C(COP(O)(O)=O)C=NC(C)=C1O glutathione, reduced (GSH) Pos Early D00014,C00051 124886 RWSXRVCMGQZWBV-WDSKDSINSA-N O=C(N[C@@H](CS)C(NCC(O)=O)=O)CC[C@@H]([C@@](O)=O)N serine Pos Early C00065 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N OC([C@@H](N)CO)=O serotonin Pos Early C00780 5202 QZAYGJVTTNCVMB-UHFFFAOYSA-N NCCC1=CNC(C=C2)=C1C=C2O spermine Pos Early C00750 1103 PFNFFQXMRSDOHW-UHFFFAOYSA-N NCCCNCCCCNCCCN taurine Pos Early C00245 1123 XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(=O)(O)=O thiamin monophosphate Pos Early C01081 1131,3382778 HZSAJDVWZRBGIF-UHFFFAOYSA-N CC1=NC=C(C[N+]2=CSC(CCOP(O)([O-])=O)=C2C)C(N)=N1 urea Pos Early C00086 1176 XSQUKJJJFZCRTK-UHFFFAOYSA-N O=C(N)N glutamate Pos Early C00025,C00217 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N O=C(O)[C@@H](N)CCC(O)=O glutamine Pos Early C00064 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N OC([C@@H](N)CCC(N)=O)=O threonine Pos Early C00188 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N N[C@H](C(O)=O)[C@H](O)C tryptophan Pos Early C00078 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2 valine Pos Early C00183 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N N[C@H](C(O)=O)C(C)C nicotinate Pos Early C00253 938 PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(C1=CC=CN=C1)=O pyridoxamine Pos Early C00534 1052 NHZMQXZHNVQTQA-UHFFFAOYSA-N NCC(C(O)=C(C)N=C1)=C1CO adenosine Pos Early C00212 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3 betaine Pos Early C00719 247 KWIUHFFTVRNATP-UHFFFAOYSA-N O=C(C[N+](C)(C)C)[O-] cysteine Pos Early C00097 5862 XUJNEKJLAYXESH-REOHCLBHSA-N SC[C@H](N)C(O)=O dimethylglycine Pos Early C03626 673 FFDGPVCHZBVARC-UHFFFAOYSA-N CN(C)CC(O)=O alanine Pos Early C00041 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N O=C(O)[C@@H](N)C tyrosine Pos Early C00082 6057 OUYCCCASQSFEME-QMMMGPOBSA-N N[C@@H](CC1=CC=C(O)C=C1)C(O)=O pseudouridine Pos Early C02067 15047 PTJWIQPHWPFNBW-GBNDHIKLSA-N O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(C2=CNC(NC2=O)=O)[H] uracil Pos Early C00106 1174 ISAKRJDGNUQOIC-UHFFFAOYSA-N O=C(NC=C1)NC1=O cytidine Pos Early C00475 6175 UHDGCWIWMRVCDJ-XVFCMESISA-N OC[C@@H]1[C@H]([C@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O thiamin (Vitamin B1) Pos Early DG00125,C00378,D08580 1130 OHQKBYLHTFYNQF-UHFFFAOYSA-N NC1=C(C[N+]2=CSC(CC[O-])=C2C)C=NC(C)=N1 adenine Pos Early C00147 190 GFFGJBXGBJISGV-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2 asparagine Pos Early C00152 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N NC(C[C@H](N)C(O)=O)=O pyridoxine (Vitamin B6) Pos Early D08454 1054 LXNHXLLTXMVWPM-UHFFFAOYSA-N OC1=C(C)N=CC(CO)=C1CO trans-4-hydroxyproline Pos Early C01157 5810 PMMYEEVYMWASQN-DMTCNVIQSA-N O[C@@H]1C[C@@H](C(O)=O)NC1 sarcosine Pos Early C00213 1088 FSYKKLYZXJSNPZ-UHFFFAOYSA-N CNCC(O)=O pipecolate Pos Early HXEACLLIILLPRG-UHFFFAOYSA-N OC(C1NCCCC1)=O 3-ureidopropionate Pos Early C02642 111 JSJWCHRYRHKBBW-UHFFFAOYSA-N OC(CCNC(N)=O)=O 4-acetamidobutanoate Pos Early C02946 18189 UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(NCCCC(O)=O)=O 3-aminoisobutyrate Pos Early C05145 64956 QCHPKSFMDHPSNR-UHFFFAOYSA-N O=C(O)C(C)CN tyramine Pos Early C00483 5610 DZGWFCGJZKJUFP-UHFFFAOYSA-N OC1=CC=C(CCN)C=C1 gamma-glutamylglutamine Pos Early C05283 150914 JBFYFLXEJFQWMU-WDSKDSINSA-N O=C(N)CC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O N-acetylneuraminate Pos Early C00270 439197 SQVRNKJHWKZAKO-UHFFFAOYSA-N OC1(C(O)=O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1 phenethylamine Pos Early C05332 1001 BHHGXPLMPWCGHP-UHFFFAOYSA-N NCCC1=CC=CC=C1 N-acetylglucosaminylasparagine Pos Early C04540 123826 YTTRPBWEMMPYSW-VFFCQLMOSA-N O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(CC(N)C(O)=O)=O)[C@@H]1NC(C)=O cytidine 5'-diphosphocholine Pos Early C00307 13804 RZZPDXZPRHQOCG-OJAKKHQRSA-N O[C@]([C@@]1(O)[H])([C@](O[C@](COP(OP(OCC[N+](C)(C)C)(O)=O)([O-])=O)1[H])([H])N2C=CC(N)=NC2=O)[H] creatine Pos Early C00300 586 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(C(N)=N)CC(O)=O gamma-glutamylhistidine Pos Early 7017195 PXVCMZCJAUJLJP-YUMQZZPRSA-N O=C(O)[C@@H](N)CCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O N1-methyladenosine Pos Early C02494 27476 GFYLSDSUCHVORB-IOSLPCCCSA-N N=C1C2=C(N([C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C=N2)N=CN1C choline Pos Early C00114 305 CRBHXDCYXIISFC-UHFFFAOYSA-N [O-]CC[N+](C)(C)C S-adenosylmethionine (SAM) Pos Early C00019 34755 MEFKEPWMEQBLKI-YDBXVIPQSA-N NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](C[S+](CCC(N)C([O-])=O)C)([H])O3 gamma-glutamylleucine Pos Early 151023 MYFMARDICOWMQP-YUMQZZPRSA-N CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O nicotinamide adenine dinucleotide (NAD+) Pos Early C00003 5892 BAWFJGJZGIEFAR-JTDWVUTFSA-N NC1=NC=NC2=C1N=CN2[C@@H]3[C@@H](O)[C@@H](O)[C@H](COP(OP(OC[C@@H]4[C@@H](O)[C@@H](O)[C@H]([N+]5=CC(C(N)=O)=CC=C5)O4)([O-])=O)(O)=O)O3 nicotinamide ribonucleotide (NMN) Pos Early C00455 14180 DAYLJWODMCOQEW-TURQNECASA-N O[C@@H]1[C@@H](COP([O-])(O)=O)O[C@@H]([N@@+]2=CC=CC(C(N)=O)=C2)[C@@H]1O 3-methoxytyrosine Pos Early 9307 PFDUUKDQEHURQC-ZETCQYMHSA-N COC1=C(O)C=CC(C[C@@H](C(O)=O)N)=C1 S-lactoylglutathione Pos Early C03451 440018 VDYDCVUWILIYQF-UHFFFAOYSA-N NC(CCC(NC(CSC(C(O)C)=O)C(NCC(O)=O)=O)=O)C(O)=O carnitine Pos Early C00487,C00308 288 PHIQHXFUZVPYII-ZCFIWIBFSA-N [O-]C(C[C@@H](O)C[N+](C)(C)C)=O methionine sulfoxide Pos Early C02989 158980 QEFRNWWLZKMPFJ-YGVKFDHGSA-N O=C(O)[C@@H](N)CCS(C)=O anserine Pos Early C01262 112072 MYYIAHXIVFADCU-QMMMGPOBSA-N CN1C=NC=C1C[C@@H]([C@@](O)=O)NC(CCN)=O 5-hydroxylysine Pos Early C16741 3032849 YSMODUONRAFBET-AKGZTFGVSA-N N[C@@H](CCC(O)CN)C(O)=O 4-guanidinobutanoate Pos Early C01035 500 TUHVEAJXIMEOSA-UHFFFAOYSA-N N=C(N)NCCCC(O)=O cadaverine Pos Early C01672 273 VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN imidazole lactate Pos Early C05568 793 ACZFBYCNAVEFLC-UHFFFAOYSA-N OC(C(O)=O)CC1=CN=CN1 kynurenine Pos Early C00328 161166 YGPSJZOEDVAXAB-QMMMGPOBSA-N N[C@H](C(O)=O)CC(C1=CC=CC=C1N)=O glycerophosphorylcholine (GPC) Pos Early C00670 71920 SUHOQUVVVLNYQR-MRVPVSSYSA-N O=P(OCC[N+](C)(C)C)([O-])OC[C@H](O)CO N-acetylglutamate Pos Early C00624 70914 RFMMMVDNIPUKGG-YFKPBYRVSA-N O=C(O)CC[C@@H](C(O)=O)NC(C)=O 5-aminovalerate Pos Early C00431 138 JJMDCOVWQOJGCB-UHFFFAOYSA-N OC(CCCCN)=O glycylvaline Pos Early 2724807 STKYPAFSDFAEPH-LURJTMIESA-N CC(C)[C@@H](C(O)=O)NC(CN)=O 1-methylguanidine Pos Early C02294 10111 CHJJGSNFBQVOTG-UHFFFAOYSA-N N=C(N)NC hexanoylcarnitine (C6) Pos Early 6426853 VVPRQWTYSNDTEA-UHFFFAOYSA-N O=C(CCCCC)OC(CC([O-])=O)C[N+](C)(C)C acetylcarnitine (C2) Pos Early C02571 7045767 RDHQFKQIGNGIED-MRVPVSSYSA-N C[N+](C)(C)C[C@H](OC(C)=O)CC([O-])=O homoarginine Pos Early C01924 9085 QUOGESRFPZDMMT-YFKPBYRVSA-N N[C@H](C(O)=O)CCCCNC(N)=N homocitrulline Pos Early C02427 65072 XIGSAGMEBXLVJJ-YFKPBYRVSA-N N[C@H](C(O)=O)CCCCNC(N)=O N-acetylglycine Pos Early 10972 OKJIRPAQVSHGFK-UHFFFAOYSA-N O=C(O)C(NC(C)=O)[H] 1-methylhistidine Pos Early C01152 92105 BRMWTNUJHUMWMS-LURJTMIESA-N N[C@H](C(O)=O)CC1=CN(C)C=N1 butyrylcarnitine (C4) Pos Early C02862 439829 QWYFHHGCZUCMBN-SECBINFHSA-N CCCC(O[C@H](CC([O-])=O)C[N+](C)(C)C)=O isobutyrylcarnitine (C4) Pos Early 168379 LRCNOZRCYBNMEP-VIFPVBQESA-N CC(C)C(O[C@@H](CC([O-])=O)C[N+](C)(C)C)=O trigonelline (N'-methylnicotinate) Pos Early C01004 5570 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC(C([O-])=O)=CC=C1 glutamate, gamma-methyl ester Pos Early 68662 ZGEYCCHDTIDZAE-UHFFFAOYSA-N O=C(CCC(C(O)=O)N)OC threonylphenylalanine Pos Early 7010580 IQHUITKNHOKGFC-CSUXEGHOSA-N N[C@@H](C(C)O)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O gamma-glutamylvaline Pos Early 7015683 AQAKHZVPOOGUCK-XPUUQOCRSA-N O=C(N[C@H]([C@@](O)=O)C(C)C)CC[C@@H]([C@](O)=O)N propionylcarnitine (C3) Pos Early C03017 107738 UFAHZIUFPNSHSL-UHFFFAOYSA-N [O-]C(CC(OC(CC)=O)C[N+](C)(C)C)=O pro-hydroxy-pro Pos Early 11902893 ONPXCLZMBSJLSP-ALKRTJFJSA-N OC([C@H]1N(C([C@H]2NCCC2)=O)CC(O)C1)=O 1-methylhistamine Pos Early C05127 3614 FHQDWPCFSJMNCT-UHFFFAOYSA-N CN1C=C(CCN)N=C1 1-methyl-4-imidazoleacetate Pos Early C05828 75810 ZHCKPJGJQOPTLB-UHFFFAOYSA-N O=C(O)CC1=CN(C)C=N1 N-acetylglutamine Pos Early C02716 182230 KSMRODHGGIIXDV-YFKPBYRVSA-N OC([C@H](CCC(N)=O)NC(C)=O)=O N-acetylasparagine Pos Early 99715 HXFOXFJUNFFYMO-BYPYZUCNSA-N OC([C@@H](NC(C)=O)CC(N)=O)=O glycylleucine Pos Early C02155 92843 DKEXFJVMVGETOO-LURJTMIESA-N OC([C@@H](NC(CN)=O)CC(C)C)=O gamma-glutamyl-epsilon-lysine Pos Early 7015685 JPKNLFVGUZRHOB-YUMQZZPRSA-N N[C@H](C(O)=O)CCCCNC(CC[C@@H](C(O)=O)N)=O N-acetylarginine Pos Early C02562 67427 SNEIUMQYRCDYCH-LURJTMIESA-N O=C(O)[C@@H](NC(C)=O)CCCNC(N)=N gamma-glutamylglycine Pos Early 100099 ACIJGUBIMXQCMF-BYPYZUCNSA-N O=C(O)[C@@H](N)CCC(NCC(O)=O)=O stachydrine Pos Early C10172 115244 CMUNUTVVOOHQPW-LURJTMIESA-N C[N+]1(C)[C@H]([C@@]([O-])=O)CCC1 nicotinamide riboside Pos Early C03150 439924 BUCXGWMZJBKEMD-UHFFFAOYSA-N NC(C1=C[N+](C2C(C(C(C[O-])O2)O)O)=CC=C1)=O ophthalmate Pos Early 7018721 JCMUOFQHZLPHQP-UHFFFAOYSA-N O=C(NC(CC)C(NCC(O)=O)=O)CCC(C(O)=O)N gamma-glutamylmethionine Pos Early 7009567 RQNSKRXMANOPQY-BQBZGAKWSA-N O=C(O)[C@H](CCSC)NC(CC[C@@H](C(O)=O)N)=O gamma-glutamylthreonine Pos Early 76078708 GWNXFCYUJXASDX-JUZNGCLZSA-N CC(O)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O valerylcarnitine (C5) Pos Early 6426903 VSNFQQXVMPSASB-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CCCC)=O)=O methylurea Pos Early C16363 11719 XGEGHDBEHXKFPX-UHFFFAOYSA-N NC(NC)=O N1-methylinosine Pos Early 650095 WJNGQIYEQLPJMN-UHFFFAOYSA-N OC(C1O)C(OC1CO)N(C=N2)C(N=CN3C)=C2C3=O N2,N2-dimethylguanosine Pos Early 135501639 RSPURTUNRHNVGF-IOSLPCCCSA-N O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N(C)C)N1 N4-acetylcytidine Pos Early 107461 NIDVTARKFBZMOT-PEBGCTIMSA-N O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(N2C(N=C(NC(C)=O)C=C2)=O)[H] cysteine-glutathione disulfide Pos Early R00900 3080690 BNRXZEPOHPEEAS-UHFFFAOYSA-N NC(C(O)=O)CCC(NC(CSSCC(N)C(O)=O)C(NCC(O)=O)=O)=O 7-methylguanine Pos Early C02242 135398679 FZWGECJQACGGTI-UHFFFAOYSA-N O=C1C(N2C)=C(N=C2)N=C(N)N1 N-glycolylneuraminate Pos Early C03410 123802 FDJKUWYYUZCUJX-UHFFFAOYSA-N OC(C1(O)OC(C(NC(CO)=O)C(C1)O)C(C(CO)O)O)=O 4-hydroxybutyrate (GHB) Pos Early C00989 10413 SJZRECIVHVDYJC-UHFFFAOYSA-N OC(CCCO)=O 2-methylbutyrylcarnitine (C5) Pos Early 6426901 IHCPDBBYTYJYIL-UHFFFAOYSA-N CCC(C)C(OC(CC([O-])=O)C[N+](C)(C)C)=O malonylcarnitine Pos Early 22833583 ZGNBLKBZJBJFDG-UHFFFAOYSA-N O=C(CC(O)=O)OC(CC([O-])=O)C[N+](C)(C)C glutamine_degradant* Pos Early NPWMTBZSRRLQNJ-UHFFFAOYSA-N O=C(CCC1N)NC1=O 2'-deoxyguanosine 5'-monophosphate (dGMP) Pos Early C00362 135398597 LTFMZDNNPPEQNG-UHFFFAOYSA-N OP(OCC1OC(N2C3=C(C(NC(N)=N3)=O)N=C2)CC1O)(O)=O homostachydrine* Pos Early C08283 441447 XULZWQRXYTVUTE-ZETCQYMHSA-N C[N+]1(C)[C@@H](CCCC1)[C@]([O-])=O glutarylcarnitine (C5-DC) Pos Early 71317118 NXJAXUYOQLTISD-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CCCC(O)=O)=O)=O beta-hydroxyisovaleroylcarnitine Pos Early IGLHHSKNBDXCEY-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CC(O)(C)C)=O)=O 2-methylmalonylcarnitine (C4-DC) Pos Early 53481628 XROYFEWIXXCPAW-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(C(C)C(O)=O)=O)=O tiglylcarnitine (C5:1-DC) Pos Early 22833596 WURBQCVBQNMUQT-RMKNXTFCSA-N [O-]C(CC(C[N+](C)(C)C)OC(/C(C)=C/C)=O)=O N-acetyl-aspartyl-glutamate (NAAG) Pos Early C12270 188803 OPVPGKGADVGKTG-UHFFFAOYSA-N CC(NC(C(NC(CCC(O)=O)C(O)=O)=O)CC(O)=O)=O glycerophosphoglycerol Pos Early C03274 54575349 LLCSXHMJULHSJN-UHFFFAOYSA-N OC(CO)COP(O)(OCC(CO)O)=O glycerophosphoethanolamine Pos Early C01233 123874 JZNWSCPGTDBMEW-UHFFFAOYSA-N O=P(OCCN)(O)OCC(CO)O glycerophosphoinositol* Pos Early 167572 BMVUIWJCUQSHLZ-GFSNQTMESA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(CO)O)=O)([C@]1(O)[H])[H])O deoxycarnitine Pos Early C01181 22620 JHPNVNIEXXLNTR-UHFFFAOYSA-N C[N+](C)(C)CCCC([O-])=O tryptophan betaine Pos Early C09213 442106 AOHCBEAZXHZMOR-ZDUSSCGKSA-N O=C([O-])[C@@H]([N@+](C)(C)C)CC1=CNC2=C1C=CC=C2 N6-carboxymethyllysine Pos Early 123800 NUXSIDPKKIEIMI-UHFFFAOYSA-N OC(CNCCCCC(C(O)=O)N)=O glycylisoleucine Pos Early 259613 KGVHCTWYMPWEGN-MSZQBOFLSA-N OC([C@@H](NC(CN)=O)C(C)CC)=O methylphosphate Pos Early 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N O=P(O)(O)OC dimethylarginine (SDMA + ADMA) Pos Early C21189,C03626 123831,169148 YDGMGEXADBMOMJ-LURJTMIESA-N N[C@@H](CCCNC(N(C)C)=N)C(O)=O N-methylalanine Pos Early C02721 4377 GDFAOVXKHJXLEI-VKHMYHEASA-N C[C@H](NC)C(O)=O alanylleucine Pos Early 259583 RDIKFPRVLJLMER-UHFFFAOYSA-N NC(C)C(NC(CC(C)C)C(O)=O)=O succinylcarnitine (C4-DC) Pos Early 71464481 HAEVNYBCYZZDFL-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CCC(O)=O)=O)=O O-methyltyrosine Pos Early D00762 441350,2723935 MWZPENIJLUWBSY-UHFFFAOYSA-N OC1=CC=C(CC(C(OC)=O)N)C=C1 5-methylthioribose** Pos Early 6419710 OLVVOVIFTBSBBH-UHFFFAOYSA-N OC1C(O)C(O)C(CSC)O1 cysteine sulfinic acid Pos Early C00606 109 ADVPTQAUNPRNPO-UHFFFAOYSA-N O=C(C(CS(O)=O)N)O ergothioneine Pos Early C05570 5351619 SSISHJJTAXXQAX-UHFFFAOYSA-N S=C1NC(CC(C([O-])=O)[N+](C)(C)C)=CN1 S-methylmethionine Pos Early C05319 458 YDBYJHTYSHBBAU-UHFFFAOYSA-N NC(CC[S+](C)C)C([O-])=O piperidine Pos Early C01746 8082 NQRYJNQNLNOLGT-UHFFFAOYSA-N C1CNCCC1 5-(galactosylhydroxy)-L-lysine Pos Early 66995551 OWGKYELXGFKIHH-MYLOADSESA-N O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OC(CCC(N)C(O)=O)CN formiminoglutamate Pos Early C00439 439233 NRXIKWMTVXPVEF-BYPYZUCNSA-N OC([C@@H](NC=N)CCC(O)=O)=O 4-hydroxyglutamate Pos Early C03079 439902 HBDWQSHEVMSFGY-SCQFTWEKSA-N OC(C(O)=O)C[C@@H](C(O)=O)N S-methylcysteine Pos Early 24417,7058174,88180 IDIDJDIHTAOVLG-VKHMYHEASA-N OC([C@H](CSC)N)=O nicotinamide N-oxide Pos Early 72661 USSFUVKEHXDAPM-UHFFFAOYSA-N O=C(C1=C[N+]([O-])=CC=C1)N argininate* Pos Early 160437 BMFMQGXDDJALKQ-BYPYZUCNSA-N N=C(N)NCCC[C@H](O)C(O)=O 2-oxoarginine* Pos Early C03771 558 ARBHXJXXVVHMET-UHFFFAOYSA-N OC(C(CCC/N=C(N)/N)=O)=O 1-methyl-5-imidazoleacetate Pos Early 6451814 UJCGYTCAMOHYCG-UHFFFAOYSA-N O=C(O)CC1=CN=CN1C S-methylcysteine sulfoxide Pos Early 82142 ZZLHPCSGGOGHFW-UHFFFAOYSA-N NC(CS(C)=O)C(O)=O N-methyl-GABA Pos Early C15987 70703 AOKCDAVWJLOAHG-UHFFFAOYSA-N CNCCCC(O)=O leucylglutamine* Pos Early 4305457 JYOAXOMPIXKMKK-UHFFFAOYSA-N O=C(C(CC(C)C)N)NC(CCC(N)=O)C(O)=O leucylglycine Pos Early 79070 LESXFEZIFXFIQR-UHFFFAOYSA-N O=C(C(CC(C)C)N)NCC(O)=O valylleucine Pos Early 352039 XCTHZFGSVQBHBW-UHFFFAOYSA-N O=C(C(C(C)C)N)NC(CC(C)C)C(O)=O carboxyethyl-GABA Pos Early 2572 SRGQUICKDUQCKO-UHFFFAOYSA-N O=C(CCCNCCC(O)=O)O trimethylamine N-oxide Pos Early C01104 1145 UYPYRKYUKCHHIB-UHFFFAOYSA-N C[N+](C)([O-])C N6-methyllysine Pos Early C02728 164795 PQNASZJZHFPQLE-LURJTMIESA-N O=C([C@H](CCCCNC)N)O imidazole propionate Pos Early 70630 ZCKYOWGFRHAZIQ-UHFFFAOYSA-N OC(CCC1=CN=CN1)=O phenylalanylglycine Pos Early 6992304 GLUBLISJVJFHQS-UHFFFAOYSA-N O=C(CNC(C(CC1=CC=CC=C1)N)=O)O tryptophylglycine Pos Early 263471 UYKREHOKELZSPB-UHFFFAOYSA-N O=C(CNC(C(CC1=CNC2=C1C=CC=C2)N)=O)O valylglutamine Pos Early 5253209 XXDVDTMEVBYRPK-UHFFFAOYSA-N O=C(C(C(C)C)N)NC(CCC(N)=O)C(O)=O valylglycine Pos Early 136487 IOUPEELXVYPCPG-UHFFFAOYSA-N O=C(C(C(C)C)N)NCC(O)=O prolylglycine Pos Early 6426709 RNKSNIBMTUYWSH-YFKPBYRVSA-N O=[C@]([C@H]1NCCC1)NCC(O)=O (R)-3-hydroxybutyrylcarnitine Pos Early 53481617 UEFRDQSMQXDWTO-UHFFFAOYSA-N CC(CC(OC(C[N+](C)(C)C)CC([O-])=O)=O)O N-acetylcarnosine Pos Early 9903482 BKAYIFDRRZZKNF-VIFPVBQESA-N OC([C@H](CC1=CN=CN1)NC(CCNC(C)=O)=O)=O histidine betaine (hercynine)* Pos Early 3083620 GPPYTCRVKHULJH-UHFFFAOYSA-N C[N+](C)(C(C([O-])=O)CC1=CN=CN1)C 2,8-quinolinediol Pos Early C06342 97250 ZXZKYYHTWHJHFT-UHFFFAOYSA-N O=C1C=CC2=CC=CC(O)=C2N1 dimethyl sulfone Pos Early C11142 6213 HHVIBTZHLRERCL-UHFFFAOYSA-N CS(C)(=O)=O o-Tyrosine Pos Early 91482 WRFPVMFCRNYQNR-UHFFFAOYSA-N NC(C(O)=O)CC1=CC=CC=C1O 2-aminoheptanoate Pos Early 227939 RDFMDVXONNIGBC-UHFFFAOYSA-N OC(C(CCCCC)N([H])[H])=O benzoylcarnitine* Pos Early AWUHAZDZHNWQAG-UHFFFAOYSA-N O=C(C1=CC=CC=C1)OC(C[N+](C)(C)C)CC([O-])=O methionine sulfone Pos Early 69961 UCUNFLYVYCGDHP-UHFFFAOYSA-N O=S(C)(CCC(N)C(O)=O)=O fructosyllysine Pos Early 9839580 BFSYFTQDGRDJNV-QCNRFFRDSA-N OC[C@@H](O)[C@@H](O)[C@H](O)C(CNCCCC[C@@H](N)C(O)=O)=O N-methylpipecolate Pos Early 11286529 BPSLZWSRHTULGU-ZCFIWIBFSA-N CN1[C@@H](C(O)=O)CCCC1 O-sulfo-L-tyrosine Pos Early 514186 CIQHWLTYGMYQQR-QMMMGPOBSA-N OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O N-acetylmethionine sulfoxide Pos Early 11902949 NPIMMZJBURSMON-UHFFFAOYSA-N OC(C(CCS(C)=O)NC(C)=O)=O methyl glucopyranoside (alpha + beta) Pos Early 445238,3036743,2108 HOVAGTYPODGVJG-ZFYZTMLRSA-N O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)OC)O)O phenylacetylcarnitine Pos Early 101724840 DZTZJNGATJMDSH-CYBMUJFWSA-N O=C(CC1=CC=CC=C1)O[C@H](CC([O-])=O)C[N+](C)(C)C adipoylcarnitine (C6-DC) Pos Early 71296139 BSVHAXJKBCWVDA-UHFFFAOYSA-N [O-]C(CC(OC(CCCCC(O)=O)=O)C[N+](C)(C)C)=O 4-hydroxyphenylacetoylcarnitine Pos Early RLMMGDAPWBGWEF-UHFFFAOYSA-N [O-]C(CC(OC(CC1=CC=C(C=C1)O)=O)C[N+](C)(C)C)=O thioproline Pos Early 93176 DZLNHFMRPBPULJ-VKHMYHEASA-N O=C(O)[C@]1(NCSC1)[H] (S)-3-hydroxybutyrylcarnitine Pos Early 71464477 UEFRDQSMQXDWTO-UHFFFAOYSA-N CC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O methylsuccinoylcarnitine Pos Early GFWWWKVGRZVWDS-UHFFFAOYSA-N [O-]C(CC(C[N+](C)(C)C)OC(CC(C(O)=O)C)=O)=O succinylglutamine Pos Early RLYZAJHMBJUMAP-YFKPBYRVSA-N O=C(N[C@@H](CCC(N)=O)C(O)=O)CCC(O)=O 2'-O-methylcytidine Pos Early 150971 RFCQJGFZUQFYRF-ZOQUXTDFSA-N O=C1N(C=CC(N)=N1)[C@@H]([C@H](OC)[C@@H]2O)O[C@@H]2CO gamma-glutamyl-alpha-lysine Pos Early 65254 LNLLNTMHVMIMOG-YUMQZZPRSA-N O=C(N[C@@H](CCCCN)C(O)=O)CC[C@H](N)C(O)=O glycerophosphoserine* Pos Early 3081457 ZWZWYGMENQVNFU-AKGZTFGVSA-N OC([C@@H](N)COP(OCC(CO)O)(O)=O)=O N,N,N-trimethyl-5-aminovalerate Pos Early 14274897 CDLVFVFTRQPQFU-UHFFFAOYSA-N C[N+](C)(C)CCCCC([O-])=O (N(1) + N(8))-acetylspermidine Pos Early C01029,C00612 496,123689 MQTAVJHICJWXBR-UHFFFAOYSA-N CC(NCCCNCCCCN)=O butenoylcarnitine (C4:1) Pos Early HQDBMDGXEZLSNK-AATRIKPKSA-N C/C=C/C(OC(CC([O-])=O)C[N+](C)(C)C)=O isocaproylcarnitine Pos Early GCKJJXWIYAKHOA-LLVKDONJSA-N CC(CCC(O[C@@H](C[N+](C)(C)C)CC([O-])=O)=O)C hydroxyasparagine** Pos Early C20631 15991574 ZBYVTTSIVDYQSO-REOHCLBHSA-N O=C(O)[C@@H](N)CC(NO)=O 3-hydroxybutyroylglycine** Pos Early VMIWHQCIHIUYCS-UHFFFAOYSA-N O=C(CC(O)C)NCC(O)=O N,N,N-trimethyl-alanylproline betaine (TMAP) Pos Early KXONJPJIFNGMCN-UHFFFAOYSA-N O=C(C([N+](C)(C)C)C)N1CCCC1C([O-])=O 3-formylindole Pos Early C08493 10256 OLNJUISKUQQNIM-UHFFFAOYSA-N O=CC1=CNC2=CC=CC=C12 3-amino-2-piperidone Pos Early 5200225 YCCMTCQQDULIFE-UHFFFAOYSA-N NC1CCCNC1=O N,N-dimethylalanine Pos Early 5488191 QCYOIFVBYZNUNW-BYPYZUCNSA-N C[C@@](C(O)=O)(N(C)C)[H] 3-hydroxyhexanoylcarnitine (1) Pos Early VYEONLJQPYRKAN-UHFFFAOYSA-N C[N+](C)(C)CC(OC(CC(O)CCC)=O)CC([O-])=O 3-hydroxyhexanoylcarnitine (2) Pos Early VYEONLJQPYRKAN-UHFFFAOYSA-N C[N+](C)(C)CC(OC(CC(O)CCC)=O)CC([O-])=O N-(ADP-ribosyl)-arginine (1)* Pos Early 493,46173712 IWVSYNGKNZFSSA-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(COP(O)(OP(OCC4C(O)C(O)C(NC(NCCCC(N)C(O)=O)=N)O4)(O)=O)=O)O3 carboxymethylarginine Pos Early LJNDQMBPIQGDNB-UHFFFAOYSA-N O=C(O)C(NCC(O)=O)CCCNC(N)=N hydroxy-N6,N6,N6-trimethyllysine* Pos Early ZRJHLGYVUCPZNH-MQWKRIRWSA-N [O-]C([C@@H](N)C(O)CCC[N+](C)(C)C)=O leucylhydroxyproline* Pos Early 20847829 JCCZCUUYYHWRGX-UHFFFAOYSA-N NC(CC(C)C)C(N1C(C(O)=O)CC(O)C1)=O isoleucylhydroxyproline* Pos Early 61158802 IFZSZULHIWFRSB-UHFFFAOYSA-N NC(C(C)CC)C(N1C(C(O)=O)CC(O)C1)=O 1-methyl-5-imidazolelactate Pos Early MXETUSMIYKMMAT-UHFFFAOYSA-N CN1C=NC=C1CC(O)C(O)=O 3-hydroxyoctanoylcarnitine (1) Pos Early RCXSFDNDEVSQNG-UHFFFAOYSA-N [O-]C(CC(OC(C(O)CCCCCC)=O)C[N+](C)(C)C)=O 3-hydroxyoctanoylcarnitine (2) Pos Early RCXSFDNDEVSQNG-UHFFFAOYSA-N [O-]C(CC(OC(C(O)CCCCCC)=O)C[N+](C)(C)C)=O N,N-dimethyl-pro-pro Pos Early VOWFCBSRZKGKTF-UHFFFAOYSA-N O=C(N1CCCC1C([O-])=O)C2CCC[N+]2(C)C oxindolylalanine Pos Early 20977764 YLEQTOAIAOPFBY-UHFFFAOYSA-N OC(C(N)(C)N(C1=C(C2)C=CC=C1)C2=O)=O METABOLITES_END #END