#METABOLOMICS WORKBENCH vanvlietphd_20240605_093833 DATATRACK_ID:4903 STUDY_ID:ST003254 ANALYSIS_ID:AN005335 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 High pH (LC/MS Neg) 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; 6.5 mM ammonium bicarbonate, pH 8 CH:SOLVENT_B 95% methanol/5% water; 6.5 mM ammonium bicarbonate CH:FLOW_GRADIENT Linear gradient from 0.5 to 70% B over 4.0 minutes, then rapid gradient to 99% B CH:FLOW_GRADIENT in 0.5 minutes. CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 40-50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolon (LC/MS Neg) #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 kynurenate 1.945806059 1.020449586 0.770893591 0.712386462 0.910260314 0.641218856 0.641218856 1.150961587 1.561323388 1.129674735 1.563277008 0.788501548 0.641218856 1.107804333 0.738595423 0.641218856 0.692875628 0.641218856 0.641218856 0.897371492 1.068123002 0.641218856 1.210153752 0.641218856 0.641218856 0.641218856 0.988557365 0.641218856 0.991272137 1.044654184 1 1.063885929 0.641218856 0.641218856 0.984726239 0.641218856 3-phosphoglycerate 3.378095018 2.984045046 0.241958739 0.555943205 1.445154476 0.571376018 0.869126661 2.662228472 1.802909747 0.241958739 2.337385856 0.839459585 0.914558821 0.58647656 1.026368097 3.536125599 2.300480013 0.31234091 0.503580816 1.117416354 1.297014899 0.241958739 0.241958739 0.489127017 1.206904122 0.684751716 1.6497327 0.396453004 0.466989444 0.43162629 0.973631903 1.974456648 1.611895311 0.607225713 2.606869708 0.241958739 cholate 0.629145239 0.475300139 4.83038799 1.159085725 0.403237381 0.139763061 0.3533041 1.545593831 0.331207909 3.588701474 1.390707068 0.835635469 1.503386875 1.122372957 0.820427572 1.177927696 0.688473072 0.569572654 0.115113619 0.329758978 2.448910022 5.014253365 0.984957555 1.061114521 2.253470825 0.32887004 2.374838341 1.015042445 1.525710196 0.515793833 1.284163678 0.9719955 1.362866063 1.3096022 0.711622675 0.536597735 4-hydroxyphenylacetate 1.059730936 1.092037165 1.126826702 1.223350843 0.709785476 0.852494527 0.546622003 1.08092803 3.365085137 0.79544804 1.189389075 0.986879463 0.418271276 1.3206486 0.659732483 0.630064288 1.234196947 1.030666161 0.660900644 0.240470978 0.240470978 1.292450276 0.240470978 0.844742889 0.871084533 0.323193799 1.013120537 0.595615141 1.101583593 2.042510231 1.038332702 1.202617919 0.665410829 0.614344399 1.130934606 0.559781221 hypoxanthine 1.063718447 0.875741142 0.952801572 1.002492889 1.098305846 1.056994078 0.836389082 1.021990303 1.07212757 1.026721572 1.05925867 1.085396095 0.681357554 1.069931089 0.718950455 1.033750508 1.01661754 0.960428785 0.918007273 0.811184505 0.895541307 1.032037813 0.910704708 0.956396976 1.050445772 0.771686145 1.042550638 0.780654726 1.122608458 0.852205501 1.138786519 0.917409084 0.878824442 0.997507111 1.02663879 0.811973168 linoleate (18:2n6) 1.495832197 1.16220893 1.008567055 0.285260643 1.729148165 0.569647182 1.216183244 0.488934696 2.03937297 1.967750096 1.74747037 0.933227256 0.683912566 1.674486315 0.366479751 0.610180464 0.991432945 1.056916085 0.952580144 1.468162571 0.584602739 1.72362252 0.606412401 0.38072018 2.110276383 0.991193536 1.49979384 0.621195983 1.171768769 1.999567448 1.035500047 0.6721043 0.551410148 0.55547776 1.331845581 0.528970845 laurate (12:0) 1.528660995 1.986634769 0.617920091 0.588638739 1.936426802 0.55893743 1.092793206 0.941686543 1.226209968 0.621202798 1.071897992 1.091641305 1.073066957 2.076485104 0.964012593 0.928326895 1.142084119 0.672459326 0.786694261 1.323707074 0.974635224 0.645892661 0.857000286 1.025364776 1.79298664 1.242421836 1.782029629 0.517615108 1.22894191 0.696879135 1.284928792 0.677156248 0.70863933 0.66011449 1.965191518 0.820003903 N-formylmethionine 1.138434204 1.010339092 1.297943522 1.140910294 1.422239444 1.023721317 0.789929309 1.203077156 1.130646808 0.82794012 0.897374589 0.67676634 0.529798133 0.989660908 0.691792991 0.959276831 1.015187313 1.411805844 0.896505122 0.755471969 1.012645069 1.294333346 0.850546252 0.889001247 0.913743243 0.639861263 1.347663781 0.805948286 1.190035157 1.204882244 1.273834726 0.905284845 0.856415151 1.076881639 1.297867917 0.817393112 S-adenosylhomocysteine (SAH) 0.697855059 1.115458349 1.288188707 1.493333029 0.751458908 1.313912029 0.979749543 0.50838954 0.563524308 0.975734017 1.022035769 0.591228015 0.285580326 0.670296231 1.132287053 1.020250457 0.742777615 1.750220597 1.389377679 0.905129207 1.084638047 1.270680101 1.371028323 1.53636304 0.329643879 0.817660329 0.937774748 1.23725427 0.693756256 2.371644911 0.788074344 1.036668482 0.758012657 1.1085213 0.795123189 2.466389649 arachidonate (20:4n6) 2.0193821 1.196641901 0.98041434 0.31961623 2.08571114 0.742837689 1.01958566 0.68500136 1.777100199 2.333410737 1.635354456 0.597080748 0.539881376 1.558287702 0.233478675 0.588178733 1.158500021 1.135044992 0.967487868 1.245528968 0.571388415 2.500986526 0.596227152 0.296001765 2.558763223 0.591436139 1.572462864 0.68823963 1.892305532 2.27939925 1.023705025 0.666602292 0.720457242 0.720748843 1.603849596 0.42891841 3-(4-hydroxyphenyl)lactate 0.781603866 1.148081929 1.559963885 1.131612454 0.933496319 0.793362623 1.393291813 0.951862516 0.858390799 1.962186834 0.875759125 1.737630959 0.500716644 0.698702672 1.914675514 1.155618157 0.873579161 0.99984936 0.880465622 0.653726712 0.701796455 1.282523923 1.211148137 1.00015064 1.139352094 1.497003221 0.981661244 2.469209254 0.990493553 2.314495514 1.158821706 2.131442624 0.753143053 0.743510145 0.760533439 1.270722564 dehydroascorbate 1.300649408 1.483741202 0.642320959 0.789910309 1.598832916 0.44273539 0.459907787 0.907946951 0.792263712 1.298711526 1.77480281 1.147934105 0.213629774 0.931885607 0.620804657 1.287367292 1.473124582 1.033559117 0.521196044 1.517124313 1.512386662 0.537724294 1.313341813 1.352894213 1.071041176 0.455836057 0.641662297 0.732359916 1.522232121 1.140256969 0.707479537 1 1.539714797 0.442769866 0.213629774 0.381614067 behenate (22:0)* 0.914218639 1.658846738 0.978731777 0.368138433 2.3710526 0.911667471 0.388362327 1.004983035 1.274598397 0.715639084 2.487482479 0.886414742 0.589702256 3.03198743 0.444909847 1.228168479 1.051648167 1.003702927 0.310176235 2.34564834 0.963709734 1.002758678 1.134384748 0.705032961 1.82126664 0.935835726 2.217757425 0.96883582 1.127529612 0.660759549 3.188115352 0.997241322 0.795400432 1.626870052 3.465573072 0.334826227 flavin adenine dinucleotide (FAD) 0.606799866 0.926478089 1.184890482 0.921668926 0.815371836 0.878532185 0.606799866 0.606799866 0.606799866 0.606799866 0.606799866 1.248342296 0.606799866 0.865736895 0.940934727 0.838747286 1.460761597 1.180868273 1.205671898 0.974715458 1.12782174 1.655168394 0.606799866 0.842419738 0.998324079 0.633410571 1.001675921 0.606799866 1.108497646 1.091272097 0.693423104 1.263935645 1.74730031 1.455107186 1.328757341 0.794794445 glycocholate 0.278046428 0.955459088 0.778080068 1.613405769 0.761210564 1.74557012 0.29737595 1.115384871 0.451104307 1.120613829 2.429146092 1.318630085 0.209870963 1.494265487 0.712303973 2.323780391 0.421385096 0.411103435 1.292443595 0.621777979 1.044540912 0.386524107 0.430281338 1.752711373 1.868119934 0.233912044 2.201039158 0.26294897 1.719338145 1.776079645 1.497322504 0.655363473 3.694961607 0.804492091 1.872579427 0.305540631 guanosine 5'-monophosphate (5'-GMP) 0.358953114 1.166593855 1.315115269 0.990459117 0.989992116 0.893975686 0.992171455 0.395203447 0.358953114 1.1675379 0.358953114 1.539727733 0.358953114 0.486750727 2.262665522 0.358953114 0.69107124 1.915754006 1.067092491 0.630431399 0.959079656 1.182060128 0.668097799 0.886257614 0.867893925 1.007828545 0.358953114 1.241956785 0.414465987 2.006171445 0.358953114 1.347072204 1.869756908 1.22105723 0.764360284 1.177134019 histidine 1.084492229 0.854623795 0.712941316 1.238784552 1.081045176 1.020024562 1.016891524 0.958660669 0.925649772 0.911682528 0.876145955 1.045567308 0.672288707 0.897883078 0.878707023 1.070799734 0.983185628 1.033467334 0.891344176 0.747999325 0.938357258 1.024393744 0.853113743 1.058435497 1.050156079 1.027561632 1.05996 0.948188819 1.026124736 0.937897771 1.069461021 1.016814372 1.124578847 1.058929143 0.895872349 0.84682165 inosine 0.914769132 1.216412913 1.184548191 1.159542142 0.861286143 1.117955287 1.033156255 0.992522368 0.837068347 0.905321467 1.075518862 0.895916498 0.541062699 0.970863984 0.874662333 1.1620573 0.943294296 1.064984735 0.919183625 0.960339143 1.045083966 1.007477632 1.117659927 1.227385439 0.75871674 0.788644561 1.053601151 0.924726535 0.935774647 1.158366778 0.889667232 1.092488379 1.075841007 1.186814604 0.890722876 1.101879452 inosine 5'-monophosphate (IMP) 0.071521786 1.653907081 1.952192962 1.640964446 0.401431277 1.190035604 1.194495727 0.260853202 0.022699888 1.035512637 0.052129833 1.2296048 0.134041732 0.443330705 2.548630437 0.283278216 0.555301174 2.147855706 1.40078565 0.813609459 0.964487363 1.220239541 0.644251575 1.46203053 0.53725306 0.852607831 0.2403221 1.630775979 0.167973846 2.449892036 0.083873388 1.326779463 1.57969023 1.713041628 0.462277428 1.60412443 malate 0.95643399 0.690982751 0.617133654 1.151367448 1.540771039 1.122446939 0.782963677 1.218286709 1.201249043 1.151825491 1.145806362 1.445950683 1.19406199 1.844337517 0.673679059 1.138304686 1.538988446 0.584656579 0.671267659 1.340951928 0.886998741 0.573700306 0.75750445 0.450348485 0.998708897 1.530932898 1.127097527 0.708990431 0.756322854 0.477631734 1.001291103 0.96521103 1.67098044 0.878906392 1.399476663 0.39273856 palmitate (16:0) 1.394972887 1.084780482 0.5695665 0.488092945 1.634309448 0.587935442 1.210074244 0.615622479 1.47500955 0.97012798 1.394847103 1.02987202 0.762987382 1.424684893 0.478730241 0.74617868 1.057785988 0.571605966 0.724237924 1.257217251 0.723928689 1.040328065 0.807638601 0.724729948 1.841964719 1.234272316 1.646557788 0.738873466 1.256174182 1.116076868 1.044545691 0.574727799 0.657446089 0.662689329 1.609174033 0.655225918 nicotinamide adenine dinucleotide reduced (NADH) 0.456508667 1.656816314 1.157696913 0.707274173 1.145929401 0.61038628 0.439262318 0.900513919 0.193210286 1.130458692 0.457003697 1.26378648 0.252195145 1.26966446 1.113699286 0.881991004 1.486260742 0.607718199 0.513163359 0.979470393 1.522041558 1.168530395 1.24244761 0.453629173 1.30832477 0.676440772 1.020529607 1.27498618 0.712149385 1.314755543 0.32757088 1.195578576 1.534200127 0.65924641 1.06895016 0.551183654 stearate (18:0) 1.507107558 0.903197972 0.741644356 0.577983823 1.680314535 0.728672481 1.323447155 0.667949073 1.589043883 1.109011365 1.774349707 0.991485673 0.683198629 1.500538508 0.462016538 0.954026255 1.188397587 0.705817836 0.681867517 1.498578677 0.888418653 1.197937711 0.94492085 0.797281501 2.154656536 1.292901759 1.959547061 0.920845427 1.521712943 1.203037315 1.199296882 0.624677121 0.863662907 1.008514327 1.997580775 0.705369115 palmitoleate (16:1n7) 3.089987069 3.176633451 0.294296658 0.25130385 4.469135987 0.42464593 2.219841509 0.761871766 2.762218556 0.531847667 2.179539083 1.530634219 1.0886272 4.006670906 0.490054986 0.670957601 1.7014175 0.294973258 0.95809824 2.128246969 0.691535371 0.666710828 1.04190176 0.850302512 5.004454137 1.820533838 2.833334154 0.251884503 1.61205775 0.65489118 2.032092776 0.355045909 0.447687963 0.263320606 2.936715491 0.602885894 phosphate 0.976330243 0.915754946 0.939660093 0.937254817 0.990735888 1.064710041 0.922931636 0.997359011 0.927044253 1.06444515 1.048217346 1.126773857 0.804300447 1.060652915 0.947680291 1.038718383 1.055631492 0.973485785 0.958732249 0.890969242 1.097234598 0.931093998 1.001494998 1.006244058 1.077024085 0.90066072 1.006361502 1.028822241 1.006140589 1.004154692 1.014651767 1.115368861 0.998505002 0.993847926 1.031164986 0.902609769 myristate (14:0) 2.384840938 2.334153894 0.385261784 0.408700628 3.182881129 0.408091179 1.849814102 0.650682883 1.981257629 0.561862732 2.012433098 1.381564557 1.165318385 2.885505923 0.56754824 0.61890583 1.367357314 0.335566891 0.732933633 1.87679702 0.741728432 0.594347499 0.834681615 1.205042056 3.809335051 2.026683423 2.547999845 0.387947968 1.437497952 0.700536613 1.481077575 0.395601898 0.501418156 0.372477726 2.206138529 0.747792375 uridine 1.000262195 1.08588699 1.129078329 1.090511651 0.968817592 1.07704677 1.024549109 0.869735188 1.05246793 0.939104932 1.196484983 0.875607139 0.740770213 0.957879498 0.844156867 0.902307814 0.977434652 1.053543707 0.960232596 0.93223682 1.085148916 1.059516745 1.055131018 1.097233069 0.743574612 0.806702323 1.016999322 0.906041268 0.999737805 1.020032148 1.04041275 0.951410154 1.00343553 1.064552083 0.951147459 0.988285456 2'-deoxyuridine 1.780522565 0.988093257 1.011906743 0.89644008 1.255028216 0.666353995 0.545670757 1.383530266 1.569396493 0.657657685 2.658014736 0.801458463 0.416799552 1.50759036 0.500295021 1.110676733 1.101641527 0.671219571 0.619870796 0.864414421 1.412899224 0.816503018 1.115984084 0.916471247 1.074959529 0.507835454 1.5508601 0.485952464 1.360436934 0.825961844 2.719851128 0.770951783 1.949897877 1.203673389 1.581372831 0.527896879 thymidine 1.45391833 1.338478031 1.181271736 0.960555829 1.232086807 1.093805728 0.760635683 1.066366597 1.474459094 0.931076712 1.816943278 0.967190811 0.491389622 1.398832042 0.602838866 0.92437127 1.218266584 0.865322447 0.876193416 1.000696212 1.176304307 0.88451776 1.156862383 1.050444317 0.770354129 0.671361203 1.351177604 0.766403336 1.04691964 0.999303788 1.706753925 0.795852255 0.880879005 0.983180195 1.285570969 0.69184996 caprate (10:0) 1.791943293 1.880193685 0.90835491 0.759330726 1.791915071 0.753210224 1.129489633 0.949987506 1.345764467 0.726202665 1.09728595 1.170308241 0.960830567 1.618804393 1.124548791 0.864618546 1.223208041 0.813231874 0.919521176 1.242130616 0.940366776 0.814122763 0.802815184 1.211636604 1.145019941 1.113304948 1.678737933 0.549027249 1.039169433 0.767778209 1.150661881 0.725559497 0.693905066 0.766955715 1.851439119 0.96054767 margarate (17:0) 2.368803405 1.726734649 0.60668922 0.399557073 2.821791922 0.421461191 1.975299731 0.7478363 2.492788376 1.118991383 2.417591112 1.400329529 0.799593273 2.445491849 0.453537939 1.023398774 1.467049745 0.546501917 0.604935456 1.72335447 0.827376385 0.861261096 0.976601226 0.819017881 2.947151706 1.991307795 2.815867888 0.642481331 1.655011628 0.822567418 1.69600105 0.465015086 0.760747717 0.437633308 2.23118385 0.535017997 nonadecanoate (19:0) 2.220213475 1.783604991 0.475977827 0.388127198 2.734899399 0.336196117 0.844191251 1.267465479 2.297891226 0.791718513 2.45420694 0.82509764 0.426055742 3.416242104 0.344969765 1.692108561 2.079503529 0.486967669 0.362381486 1.979840019 1.272737534 0.762439233 1.462911681 0.647508572 3.367289185 0.920950677 3.146281128 0.644197231 2.631237403 0.59997151 2.473902003 0.428234845 1.079049323 0.511939582 2.548461222 0.399245899 arachidate (20:0) 1.357854547 1.180639083 0.663272906 0.471768604 1.811557411 0.959252369 0.977205398 0.920081109 1.842448772 0.953529328 1.588339045 0.69179543 0.625739319 2.044156923 0.427617893 1.148799629 1.723024735 0.597256351 0.640735105 1.642667994 0.818729152 1.022794602 1.141557206 0.661507055 2.252355414 0.887718417 1.830012125 0.872840539 1.838226096 1.07459763 1.40836653 0.686215022 1.076162147 0.963736093 2.232174658 0.662126269 heptanoate (7:0) 0.107368731 1.995471405 0.935612133 1.577901347 2.758208387 0.452370035 0.800199238 2.723576502 1.156180902 0.700300712 0.840247145 0.775536689 0.502627055 1.388244193 0.470239692 0.107368731 0.786037492 0.308330068 2.120146191 1.3615769 0.375376507 0.107368731 0.107368731 0.592427705 0.972755509 0.107368731 0.655963989 0.107368731 2.046741921 1.101484277 2.056399792 0.107368731 1.837180703 1.491489727 1.027244491 2.9676732 caproate (6:0) 0.876840966 0.424776276 0.424776276 0.82183022 0.816753365 0.646248641 0.424776276 0.424776276 0.424776276 0.682537049 1.166106826 0.662987712 0.424776276 2.066244148 0.424776276 0.821962948 0.424776276 1.36215663 1.421823073 1.991048502 0.893460072 0.805458704 1.148081311 0.424776276 1 1.246619259 1.839391186 1.453871836 0.745572748 0.657928725 0.933771166 1.557683178 0.424776276 2.728050069 3.160881928 1.411457509 caprylate (8:0) 0.998510206 1.044969894 0.981595029 1.186063071 1.161898662 0.945283162 1.011558641 1.011026978 1.106374519 0.917850639 1.179813692 1.091948606 0.713636418 1.095541765 0.996464763 0.866053164 0.998985239 1.19146084 1.096412647 0.988054098 0.932764923 1.387857856 0.896501586 0.931871137 1.176475891 0.970282842 1.197872776 0.740530784 1.085716614 0.93088106 0.993763225 0.997800903 1.001014761 1.05073174 1.195240995 0.815215601 pentadecanoate (15:0) 2.330517847 2.596385757 0.383736738 0.295831901 3.689547008 0.366421384 1.279760736 0.864694613 2.500389099 0.720297296 2.14860091 0.995811732 0.622092762 3.849869163 0.304495077 1.04403221 1.540379006 0.341158323 0.573874201 1.738469248 1.004188268 0.73630371 1.094705032 0.563859906 2.953785371 1.360314382 3.077403311 0.329620292 1.84936576 0.62421378 2.133681576 0.314815506 0.701590544 0.344393824 2.384077665 0.456681314 xanthine 1.023366662 0.908252446 0.972538746 1.21178405 0.872743904 0.999194843 0.982208165 1.133726434 1.030999657 1.000805157 0.94627929 1.086094814 0.817655726 1.075092964 0.846967528 1.080411053 1.172520363 0.938259851 0.835529899 0.861021048 1.107715574 1.036726685 0.997034293 1.092632918 1.104622996 0.926415758 1.089636575 0.877996853 1.180163213 1.075807634 1.137879741 1.040750648 0.931651238 0.875323062 0.981460478 0.704185002 5-oxoproline 1.235189252 0.763034227 0.60696791 0.836063762 1.284223725 0.691597324 0.759311043 1.041091647 1.009985046 1.260701413 1.249682315 0.990014954 0.404475321 1.528247647 0.753604437 1.21078875 1.227162068 0.508431286 0.499079694 0.91875469 1.437950216 0.819383283 1.188211951 0.807364263 1.135399202 1.069442594 1.110737818 0.971677566 1.324301529 0.824703535 1.60318111 1.01255914 0.943257259 0.838087325 1.441222445 0.765601048 pantothenate 0.825174767 0.633159688 0.929713388 1.170005728 1.319014285 1.413301043 0.99726356 0.731639399 0.795602303 1.532988864 0.847289035 1.254912369 0.880690218 0.692908668 1.189226522 0.920551485 0.940581898 1.397539253 1.135351017 0.692372277 0.817371783 1.550325784 0.779073527 1.235989147 1.11226957 1.00273644 0.71313279 0.989025414 1.085358613 1.154636944 1.206176865 1.436136401 0.802210673 1.017051203 1.277327636 0.929820835 phosphoethanolamine 0.992830741 0.861372291 0.915522948 0.881975968 1.085142462 1.188071555 1.114829204 1.010300551 1.127912458 0.965405535 1.045078755 0.985376429 1.022158591 0.877410824 0.872989924 1.007917094 0.883408103 1.023340875 1.141587283 0.989762985 1.208603969 1.150763075 0.956984447 1.086929196 0.952833145 1.17953198 1.003342506 0.831658932 0.880822876 0.996657494 0.884580942 1.016869653 0.814657915 1.012533753 1.08348881 0.737347546 N-acetylleucine 1.300501267 0.792362614 1.050191443 1.505706306 1.42694634 0.849952833 0.813467621 1.187022548 1.009239221 0.929776372 0.842119379 1.044503635 0.702883673 1.403122283 0.928657307 0.683101197 1.993378096 0.883940958 0.741745741 0.624660119 0.990760779 1.895510793 0.75812478 1.071028245 1.903464477 0.764339752 1.015574422 0.798420361 1.471616447 0.81443871 2.283123393 1.147531584 0.715665057 1.224275382 1.894086529 0.632576809 N-acetylmethionine 0.836464967 1.125390186 1.246683326 1.149292396 0.946157678 1.037946965 0.734355478 0.847548987 0.722546681 0.638205888 1.048601231 0.873418385 0.407459793 0.95706701 0.845958425 1.114652327 0.943835602 1.171023946 0.774488183 0.870868496 1.230192866 1.210695665 1.164300383 1.193118957 0.806066701 0.486878097 1.102734827 0.781929482 1.067011572 1.190570752 1.172105908 1.20092632 1.133375145 1.075920492 0.962053035 0.713864961 N-acetylvaline 1.098617544 1.02584127 0.701052018 1.109887104 1.110118366 0.674643712 0.559084026 0.718467802 0.657574821 2.103520737 0.781762347 1.987836525 0.369854149 0.83845704 1.511450789 0.625042528 1.001251926 0.671757389 0.512346928 0.513890155 0.871812091 1.510000956 1.239189072 1.125301585 1.222982964 1.00977303 1.063505794 3.647788449 0.998748074 2.324099914 1.581847736 1.905636337 0.455456553 0.573400014 0.91921629 0.524968479 erucate (22:1n9) 1.227228903 1.124646891 0.503871193 0.308207615 2.053427108 0.748762628 1.068753819 0.85491119 2.462735175 0.996288446 1.184695085 0.553670057 0.329425889 2.020467137 0.259624621 1.003711554 1.601711764 0.636632438 0.495594274 1.351951448 0.655225785 1.008721387 1.168187179 0.384570526 2.291260195 0.640896987 1.811385312 0.514921646 1.672678466 1.194996652 1.120342263 0.540178859 0.661928828 0.474565135 1.352258117 0.320577061 guanosine 0.932153471 1.422457559 1.128010625 0.963863785 0.742008874 1.147939172 1.672726139 1.301039352 0.878666814 0.877752073 0.993070985 0.974185802 1.518280007 0.785385412 0.902356353 1.383890172 1.02484016 1.126940229 1.192420987 1.120050891 1.006929015 1.022241126 0.92738574 1.712802981 0.817552661 0.728578131 0.599126069 0.950406009 0.712039098 1.666983062 0.842616056 1.252192676 1.210837028 0.912571549 0.513671855 1.200775743 citrate 1.710830063 1.210872025 1.601476138 1.536611675 0.8433115 0.768000976 0.581617572 1.026892507 1.100517322 0.565802101 1.609869136 0.563206164 0.344231092 1.102165428 0.429593777 1.638741589 1.476871299 0.866850417 0.619524407 1.193638031 1.298398351 0.833220403 1.283759537 1.007931454 0.475831621 0.406882029 1.058129585 0.448612532 1.353196318 0.633503214 1.04885957 0.520843821 1.502752186 0.826688274 0.992068546 0.775263455 5,6-dihydrouracil 1.449681562 0.543389961 1.194303673 0.995529771 3.152101234 0.371497943 0.456322613 1.640010438 0.83738503 0.865617058 0.641421094 0.758618994 0.190903727 1.038654998 0.748612036 1.582018486 1.054452076 0.605806759 0.190903727 0.617893773 1.560578785 1.233242315 0.964400793 0.447650672 2.131293114 0.190903727 2.430541268 0.190903727 1.383584957 1.004470229 1.495624319 1.08923817 0.830532192 0.463833505 2.123354865 0.190903727 urate 1.585170369 1.754372883 0.480233661 1.712455822 1.477917147 0.411104293 0.418420107 1.111087807 1.296219338 0.364142175 1.211514745 0.513916708 0.525936047 1.787998132 0.416783375 1.588162725 1.908292227 0.257605297 0.305333675 1.272489354 1.639031018 0.392455709 1.406819147 0.802383901 1.826053241 0.427495693 1.341143203 0.669830081 0.920419499 0.855361818 1.079580501 0.587638384 1.473872169 0.265628698 1.326636365 0.588183085 4-hydroxyphenylpyruvate 0.668676689 0.940326933 1.910062831 2.57598451 0.890162522 1.446465731 1.222342517 0.992048389 0.219619236 1.338757196 1.364552144 1.19737562 0.585967554 1.463422977 1.609655229 0.955426868 0.452674566 1.204520075 0.60659144 0.764713576 0.497759232 1.781606589 0.743634648 1.565867585 0.500929042 1.022542333 0.375540458 2.109229982 0.346377587 2.197797384 0.784605372 1.63877012 0.576188814 1.030282675 0.92353375 1.007951611 dihomo-linoleate (20:2n6) 1.47865578 1.089726675 0.705924036 0.370361575 2.141851591 0.530934186 1.955378841 0.477598765 2.199257569 1.306774164 1.727292205 1.398155425 0.780805414 1.852890907 0.460273987 0.590714301 1.012668329 0.763369923 0.814657774 1.408316984 0.610658652 1.083264773 0.788783532 0.529529503 2.250672358 1.595555954 1.422755528 0.500554567 0.987331671 1.192619108 1.087235434 0.605706163 0.534076592 0.494036039 1.370114786 0.647147138 glycerol 1.051462009 1.818884776 1.002920426 1.002454963 1.693222141 1.185698962 0.898273247 0.944550302 0.864379724 1.19848144 0.613725156 1.271539817 0.703269651 1.487128008 0.844606514 1.070610936 1.154683031 0.706861365 0.797428867 0.769688938 1.029334844 1.401376769 0.932792159 0.804449588 1.420538147 0.800255711 1.492961908 0.705530576 1.066947617 0.997545037 1.465388603 0.928509835 0.667305559 0.823431194 1.243746705 0.941173467 glycochenodeoxycholate 0.166917758 0.848360656 1 1.208308911 0.699377232 2.269928565 0.166917758 0.682248832 0.465067772 0.693470098 3.208443997 1.048763623 0.166917758 1.144651525 0.516713985 1.621904478 0.166917758 0.631742834 1.632223647 0.823429343 1.059208719 0.409996337 0.551408096 0.90837073 1.356305522 0.166917758 1.495136917 0.166917758 1.38381491 1.366001923 1.134696401 0.671444271 2.08292884 0.688616174 1.756410843 0.18032329 taurocholate 0.191768436 2.009012873 0.234763608 1.456741107 1.343868638 2.468924425 0.777553019 0.191768436 0.248569822 1 0.956349873 3.069541126 0.542140253 2.922628397 2.522323524 1.073899763 0.416197669 0.699178698 2.009435985 0.384064313 0.343891822 0.304443839 0.265894245 2.100984751 1.287345463 0.510998024 2.938741444 0.505775774 0.624247237 4.158139697 1.476227461 1.590664866 1.116216796 0.94268856 2.126458434 0.845824808 taurodeoxycholate 0.334371033 0.941414141 0.334371033 0.872793509 1 1.75907711 0.334371033 0.334371033 0.512656621 0.53236187 1.168361208 2.692255892 1.696539162 2.592835458 1.605563835 0.942319369 0.334371033 0.597372633 1.316487277 0.673941602 0.334371033 0.334371033 0.334371033 0.827929569 0.372931501 0.334371033 2.836672738 0.334371033 1.386013137 3.007131424 1.803444279 0.897002815 0.831484241 1.354992548 1.164883811 0.706021968 azelate (C9-DC) 1.874898732 1.41535004 4.452257389 2.182502907 1.710696962 1.634190821 1.027134765 3.763946185 1.100247789 0.715035812 2.545240993 1.846333502 0.78846747 1.085217739 1.671118508 0.978620991 0.882837473 0.75245501 0.836377873 0.764559725 1.056489802 1.586744811 2.006847249 0.955926768 1.103193462 0.740241823 0.909762075 0.491517208 1.021379009 0.593029365 0.778013552 0.512848761 0.900189486 0.646109102 0.932612225 0.64377358 eicosapentaenoate (EPA; 20:5n3) 4.024390994 2.391666984 0.141734779 0.314606958 3.253522352 0.049287117 0.455172679 0.952111327 4.429135994 0.395798954 4.436253022 0.157896085 0.039234087 2.978315185 0.118895373 1.437728187 2.106161704 0.066995565 0.064688327 2.659294738 1.365575309 1.202879317 1.047888673 0.265758888 4.848432647 0.276406865 3.34557149 0.215370422 3.047752815 0.503548125 1.812856972 0.303699609 1.557596988 0.116752608 2.950103071 0.105169066 benzoate 0.937429355 0.608178829 1.11880747 0.839559061 1.054478482 1.018688729 0.894723945 0.890608101 0.912324053 0.724670816 1.491041496 0.806492462 0.74759599 0.767931442 1.059287143 0.756419459 1.171278709 1.248236846 1.185595316 1.318672563 1.00101132 1.401430153 0.954530059 0.922423139 1.213386565 1.029455613 1.48567762 0.601981327 1.280356275 1.011303496 0.99898868 0.964660578 0.966497504 1.091756829 1.799579691 0.811436478 hippurate 2.543646092 0.992246518 0.348427181 0.999843796 1.192654979 0.72106089 0.771366966 1.670698482 0.949227018 0.218858236 1.918954407 1.981232796 0.608114272 1.69287962 1.000156204 1.068821373 1.047281918 0.269512442 0.493718468 0.737785079 1.433718041 0.256130836 0.888820802 0.899394245 1.048572483 0.720569111 1.249399572 0.705748079 1.732808396 1.556576616 2.353950269 1.287802506 2.050496534 0.538464691 1.456097785 0.400843927 3-methyl-2-oxovalerate 1.327566146 0.647407295 1 1.492285122 1.116259422 0.647407295 1.527191784 0.647407295 0.647407295 0.647407295 0.778241514 1.273116811 0.647407295 0.647407295 0.647407295 0.825254212 0.880168968 0.647407295 0.647407295 0.751064906 0.647407295 0.647407295 0.691789346 1.01888501 0.647407295 0.647407295 0.647407295 0.647407295 0.882577022 0.647407295 0.647407295 1.364015784 0.894536348 0.647407295 1.040871149 0.647407295 3-methylhistidine 0.982749657 1.003811884 0.990019415 1.068696141 1.494740715 0.981453478 1.053752441 0.901723083 1.081398704 1.340528758 1.20514904 0.946816206 1.190523113 0.90350986 0.547227638 1.382951471 1.068509379 0.88357099 0.948137473 0.734956299 1.108738343 0.627161519 0.849153929 1.051168443 1.268497393 1.028665088 1.319051196 1.005941521 0.929795831 0.71018672 1.019304718 0.911841649 1.071943559 0.661093558 0.996188116 0.760985821 2'-deoxyinosine 1.614373906 1.34222962 0.940551448 1.006732068 1.508507715 0.960274527 0.524770705 1.382223008 2.350569176 0.569860171 1.873817898 0.585992054 0.534062213 1.473154382 0.411619516 1.682595238 1.312382787 0.696783314 0.81663807 1.031756437 0.993267932 0.765962298 1.163456441 0.964435755 1.079422444 0.493989021 1.360060195 0.376266182 1.167378256 0.561526315 1.605025395 0.534974263 1.229523055 0.671644939 1.679232054 0.70329307 flavin mononucleotide (FMN) 1.064659988 0.736918029 0.578113593 0.711585318 1.168084302 1.0677738 0.971280797 1.34432257 1.369743242 1.03675882 1.792887489 1.263328261 0.975749206 1.687070641 0.542084847 1.214422054 0.712201043 0.634654798 0.750657507 0.565939817 1.024250794 1.557011796 0.6353233 1.059857328 0.739521669 0.823031657 1.248392516 0.648693342 1.801665978 0.667974351 1.357903718 1.295064519 0.414963892 0.8298926 1.432934284 0.817067915 xanthosine 1.004543498 1.076510642 0.879027838 1.090462381 0.861253553 0.972888758 1.155731737 1.489757399 0.974554005 1.071822028 0.879005157 1.205345918 0.664800217 1.293128628 0.981130285 1.221475323 0.995456502 0.953476305 0.665595693 0.958432238 1.383986317 0.66817376 1.421026088 0.96872321 1.128005314 0.956833647 1.276784441 1.040203394 1.331106446 1.430307729 1.283574113 1.336357009 0.924708842 0.70623675 0.93675278 0.721782914 6-phosphogluconate 0.80336923 1.11244531 2.117458949 1.156351649 1.346415764 0.921368602 1.189268994 0.784246606 0.622005226 0.927870418 1.014072998 1.001395728 0.693304321 0.870014863 0.998604272 0.89420976 0.869100303 1.037856529 0.748560762 0.896277758 1.444875562 1.162946535 0.821653611 1.026080169 1.04084281 0.889978212 1.524718411 1.048341088 0.798769749 1.026307258 1.337885659 1.350762718 0.571441956 0.72653686 1.32398546 0.873589342 glycodeoxycholate 0.225242847 0.341981856 0.689147984 1.264205385 0.508221941 1.736755479 0.195054733 1 1.100187613 0.87172106 2.230793565 1.459161611 1.050182181 1.427813931 0.601341269 1.589048745 0.195054733 0.989695062 1.062521988 0.7914549 0.734925504 0.273391848 0.321647236 1.059547645 0.602388818 0.195054733 2.194930896 0.195054733 2.532459681 2.00084941 1.371585684 0.525071108 2.14271272 1.215185584 0.841863929 0.330032136 indolelactate 0.755173546 1.243684992 1.47411813 0.934513812 1.004051671 0.904310731 1.409840335 1.018303341 1.110439032 1.62289731 0.705387129 1.864747143 0.485860141 0.734774585 1.880368568 1.036129863 0.944576318 0.995948329 0.816728435 0.791845604 0.655485529 1.041081732 1.173930256 0.775183373 1.055914511 1.308114289 1.107785652 2.34629152 0.961308074 2.767947543 0.934522114 1.959490555 0.767757645 0.659644601 0.848490131 0.976818466 3-indoxyl sulfate 0.841133331 1.514477487 0.383978632 0.666724231 0.962502446 0.603840707 0.979449453 1.22664318 1.634407488 0.472582001 1.179923785 1 0.436742306 1.556292382 0.490841479 1.248840074 0.797050392 0.383978632 0.383978632 1.662959509 1.801574966 0.383978632 1.304631644 0.673850724 1.442890201 1.084585362 1.329545585 0.648430214 1.789037405 0.526508479 1.548152753 0.538597037 2.513844276 0.587423295 1.560621237 0.653208073 4-methyl-2-oxopentanoate 0.813913327 1.107569971 1.079287252 1.730391184 1.044142675 0.556679245 1.378590416 0.556679245 0.556679245 0.556679245 1.060033954 1.216148547 0.556679245 0.709594699 0.955857325 0.63831991 0.556679245 0.802449053 0.556679245 0.556679245 0.556679245 1.545622172 0.851718284 1.290096246 0.556679245 0.710638804 0.556679245 0.736837489 0.556679245 1.402663303 0.563516045 1.680165553 0.556679245 0.556679245 0.826208708 0.556679245 15-HETE 2.769997185 2.299888205 1.643528589 0.691817892 1.957375646 0.832180574 0.785558274 1.542084905 2.489000823 0.651665512 1.389969011 0.867684306 5.998653031 1.550018524 0.845730215 0.9512467 1.7867155 0.452025362 0.884074016 1.0487533 1.05977987 0.555720033 1.103269946 0.604057287 1.843361737 0.880175553 1.455247954 0.365111386 1.160008397 0.475201337 1.074607808 0.259496503 0.765467873 0.489069169 1.878765228 0.752591173 1,5-anhydroglucitol (1,5-AG) 0.744410077 0.406971231 1.192292204 1.604935468 0.416677377 1.409902924 0.807777768 1.069849403 0.698646823 0.886288017 1.213700845 1.37650476 1.038534696 0.882585202 1.19747586 1.319500256 0.860149826 1.592481843 1.25527719 0.45621596 0.303932153 0.67120058 0.303932153 1.357539434 0.97008331 0.551510971 0.584576411 1 0.752623958 1.426847623 1.166622399 1.225628964 1.292872259 1.564201646 0.308411802 0.96209077 1-oleoyl-GPS (18:1) 1.845766133 1.519278209 0.71004115 0.240307051 5.32032688 0.764049047 1.050028707 0.518857406 8.692148546 0.650571595 1.983126921 0.67014858 1.85111542 1.398399545 0.379245704 1.345903962 1.454131622 0.646578944 0.491750452 1.594368383 0.814959743 0.77940747 1.663573171 0.326003328 4.998693112 0.949971293 2.900650167 0.775653605 2.18478801 1.666414029 1.39592272 0.602706599 0.504032742 0.738206257 2.363456529 0.560490542 docosahexaenoate (DHA; 22:6n3) 3.902060757 1.459560712 0.392702822 0.510052823 3.107435922 0.183247977 1.120710462 0.628301346 2.836713292 1.161640838 3.544286072 0.458327376 0.10210351 1.883274299 0.255961395 0.879289538 1.625026337 0.309543078 0.210995932 2.299779309 0.846501057 2.380351468 0.80006183 0.436119867 3.365728677 0.596676412 2.182663937 0.753868297 2.551183167 1.457320937 1.21404791 0.808859621 1.257440558 0.365984303 2.456749095 0.255576523 alpha-hydroxyisocaproate 0.828679584 1.559113349 1.721038459 1.084874827 1.027678589 0.614568089 0.802742493 0.995073075 1.61866573 1.615972995 1.112450975 1.143744268 0.289893461 0.817528147 0.967267654 1.037737322 1.10505083 0.856002068 0.67391071 0.659866534 1.101523932 0.98914613 0.82771859 1.004926925 1.023332163 0.950257566 1.386148998 1.106758181 0.755575719 0.922661906 0.755975726 0.973472653 1.271258951 1.088479775 1.154285937 0.659178716 2-hydroxyoctanoate 1.549702465 1.10047683 1.59082144 0.971815655 0.789868886 1.373855581 0.846447535 0.967307044 1.383845249 1.051622492 1.207711051 1.250863322 0.763767563 1.276511573 1.334814103 0.982998779 1.03022869 1.039489024 0.996060491 0.837971788 0.28382149 1.051755098 0.929580578 1.114588341 0.818567079 1.06460685 0.958068812 0.960091056 0.771967047 0.949095791 0.805439065 1.341919585 0.605037931 1.003939509 0.832115014 1.169498362 3-hydroxyoctanoate 0.863035552 0.772315564 1.071245361 1.062171396 0.74922773 1.260540703 0.806364223 0.842922144 1.150834182 2.189229827 1.83436248 1.845853985 0.761204053 0.893480832 1.572403356 1.289656008 0.760955092 1.369474136 1.093926996 0.402825049 0.3450465 1.227920293 0.959953353 0.680494908 1.547795551 1.729890687 0.682303149 1.491785933 0.821806341 1.730375505 0.852133692 2.172654282 0.526958191 1.040046647 0.603402245 0.824859386 phenyllactate (PLA) 0.728012518 1.539742004 3.308117606 1.060265918 1.438032126 1.344957939 2.302823577 0.809035785 0.798722189 1.792584963 0.815956788 3.493354875 0.652209713 0.724812332 2.104796883 0.752702898 0.445844427 1.361383295 0.937846793 0.614243231 0.701355622 1.123239686 0.939734082 0.739588079 1.569723584 1.509344485 1.337751155 2.358335903 0.659037341 4.680448309 1.705656491 5.156169624 0.453136097 0.699366471 0.834945687 0.740487866 oxalate (ethanedioate) 1.115407846 0.998430294 1.076890334 0.887179729 1.120322219 1.001968441 0.94118231 1.09145175 1.001569706 0.804279761 0.971282633 0.913013414 0.884491208 1.085967035 0.965066061 1.109751522 0.924250352 1.119834314 1.081358864 1.09328055 1.17438032 1.24076389 1.300135099 0.829204935 0.896655164 0.967032819 1.264629134 0.870064387 1.091727669 0.906573079 0.938549309 0.723267477 0.965345344 1.22475222 1.718031761 0.946879012 8-hydroxyoctanoate 1.120853483 1.418760382 2.00918454 1.117545867 1.467001366 0.945800879 0.40168334 3.945129019 1.195289601 0.40168334 2.336033076 0.929794381 0.773450478 1.223389568 0.73996087 0.490413083 0.782723615 0.40168334 1.054199121 0.40168334 1.402665288 0.40168334 1.589427443 0.762907453 0.899243235 0.875218723 0.715242349 0.40168334 0.41844291 0.40168334 0.40168334 0.40168334 0.40168334 0.40168334 1.269194138 0.799483185 pyridoxate 1.015227785 1.13662153 0.398259087 0.810669484 0.925622921 1.432271106 1.674303037 0.984772215 0.270610591 2.552349162 0.764630698 1.590557702 0.339234548 0.711162276 1.348533886 0.946903242 0.650846696 1.442061776 0.836552569 0.821475764 1.109091062 0.813674405 1.197716653 1.50972051 0.865321027 1.320014939 0.712126772 1.087569345 1.384307567 1.829172049 1.400434381 1.827595644 0.716942106 1.420840684 0.832574311 0.835618838 propionylglycine 1.495137587 0.698294885 2.00753565 2.340334046 1.06761153 0.122175221 0.122175221 1.192970215 0.292817583 0.618027997 1.703937901 1.040983821 0.122175221 0.900789324 0.122175221 1.227656884 0.349692556 0.122175221 0.122175221 0.308857006 1.495687061 1.094108412 1.558117832 0.513671449 0.699263006 0.396685709 0.695189918 0.122175221 1.068693036 0.860067158 1.598307967 0.990100737 0.766534386 0.526579739 1.35254459 1.009899263 butyrylglycine 0.412620172 1 0.517092168 1.28583523 1.771715613 1.754708107 0.767990518 0.412620172 0.412620172 1.015841063 0.412620172 0.412620172 1.396986059 0.412620172 1.330743326 0.591537637 0.412620172 0.412620172 0.767934077 0.412620172 0.931556074 3.249656652 0.733335842 1.605177506 0.412620172 0.741087051 1.414858992 1.237183226 0.412620172 0.941734239 0.412620172 1.202039396 0.412620172 0.412620172 0.811243015 0.790811431 2-methylbutyrylglycine 1.055548188 0.806236354 2.16577445 2.348236322 0.967475862 0.642884637 0.651262312 1.450097847 1.018951659 0.759046433 1.650146367 0.424699584 0.755145477 0.866448869 0.379738319 1.196170206 0.376118775 0.239177759 0.450191651 0.955821513 2.151716776 2.84788213 1.437188465 2.271287865 1.218346784 0.819870292 1.792563601 1.231495528 0.837557212 0.790949524 0.981048341 0.679859617 1.029448012 1.214552571 1.028112112 1.204851935 docosadienoate (22:2n6) 1.177990052 0.867667535 0.992383501 0.517712307 2.659299479 0.809230379 1.502329205 0.590805335 3.211564242 1.323257367 1.50592912 1.089653673 0.564143707 1.571035564 0.386068251 0.938405478 1.089343113 1.183404158 0.791945093 1.337193774 0.72972945 1.259882298 1.007616499 0.611038359 2.141359427 0.920734579 1.373358558 0.600924435 1.296396462 1.342359433 0.984891226 0.61723922 0.678153096 0.719025461 1.078960036 0.384424868 adrenate (22:4n6) 1.251458881 0.755825982 0.996697462 0.280780213 1.44806458 1.206740392 1.662441748 0.581679949 1.374118302 2.408361985 1.003302538 1.430033026 1.128078098 0.818866874 0.658039763 0.476539825 0.713266394 1.696760033 1.679466278 0.819689316 0.464268095 1.785909328 0.720704504 0.444551795 1.294474913 1.062954951 0.821145006 0.985470903 0.729992209 2.490315939 0.592840938 1.026171623 0.463167769 1.076264249 0.804988581 1.042352659 myristoleate (14:1n5) 1.649410122 2.72429361 0.167919775 0.29982706 2.99203652 0.392240513 1.56670805 1.021534553 1.444512543 0.35117625 0.978465447 1.56706167 1.809725869 3.607542516 0.83147947 0.343458141 1.023594386 0.269956385 1.055625217 1.364506108 0.664260804 0.349910138 0.611464397 1.227970436 4.682203096 1.675773175 2.299624671 0.162409267 0.828673806 0.323250431 1.43682644 0.287554993 0.292486645 0.279320674 2.449992527 0.950516837 N-acetylphenylalanine 1.749469058 1.107964397 1.238868658 1.179909042 1.258852111 0.801793873 0.663775249 1.226537097 0.903460742 1.066121408 1.373693724 0.79885327 0.471750713 1.375337932 0.693518553 0.845628883 0.948708085 1.262709676 0.767866271 0.709486343 1.01287436 1.677798447 0.808950394 0.982266794 1.752177785 0.610949794 1.229087728 0.66118246 1.543911424 0.98712564 1.695410446 0.776867257 1.01291652 0.944207592 1.316894765 0.65653441 N-acetylthreonine 1.009573053 0.981681612 1.134110238 1.232382105 1.191723539 0.962359609 1.056936742 1.011242234 1.048192324 0.742033258 1.001592684 1.048212479 0.673899172 0.899736018 0.7193619 1.011645329 0.999548808 0.990266625 0.806850054 0.78790641 1.17936867 0.834248619 1.116317249 1.050913217 1.162889405 0.783469615 1.065523586 0.86936829 1.101606105 0.928773532 0.969643723 1.063456807 0.876541553 0.943477347 1.000451192 0.884239756 phenylacetylglycine 0.912546054 1.28940371 0.633553929 0.989875674 1.372644986 0.872362845 1.060873552 1.604829673 1.079622229 0.653054754 0.836604282 0.849310068 0.351388541 1.042494013 0.601560885 1.304263821 1.06921815 0.317140188 0.645046315 1.031859763 2.283571612 0.373219958 1.4397916 0.926603752 1.066250267 1.010124326 1.490787145 0.837297978 1.811721056 0.523194132 1.160528819 0.901453737 1.534999251 0.541759036 1.464946391 0.88918896 10-nonadecenoate (19:1n9) 2.889323966 2.338750105 0.333685159 0.254047827 3.951135552 0.238581399 1.586240317 0.982074463 2.98979735 0.552986415 2.417860256 1.13990771 0.525869986 4.0570321 0.43480775 1.017670349 1.879711191 0.291413257 0.443117515 2.033373599 0.982329651 0.470046552 1.326139032 0.554898922 3.747215878 1.445208402 2.967382952 0.333508946 1.934408537 0.469754592 2.296469091 0.309768109 0.68413597 0.233653908 2.791321333 0.476017675 10-heptadecenoate (17:1n7) 3.989617256 3.698736982 0.38901349 0.317981243 5.260572039 0.457602836 2.894728198 0.881682197 3.919256559 1.026126111 3.025559152 1.851983433 0.962515808 5.077351301 0.544961186 0.973299248 2.119956237 0.378075788 0.973873889 2.429717164 0.92450566 0.951219948 1.298479086 0.919894674 4.926125717 2.524334546 3.64189296 0.381288626 2.032557413 0.73434648 2.843558807 0.454209198 0.634963913 0.293642465 3.393386865 0.567439361 p-cresol sulfate 1.437995114 1.087816379 0.403304281 1.243317306 1.167031877 0.64123145 0.682644161 1.084191668 1.22738753 0.250412107 1.362630777 0.687736623 0.185493851 1.193585797 0.409613598 1.046510907 0.685858828 0.124259862 0.515794067 1.036760876 1.344672708 0.104967336 0.972561305 1.128612011 1.027438695 0.766079821 1.324112624 0.642864788 1.359259779 0.458857198 1.148801585 0.477093125 1.357747563 0.474074527 1.323169602 0.554800129 eicosenoate (20:1) 1.844818135 1.675930215 0.563308296 0.47133921 3.15404022 0.477609778 2.75621151 0.793415475 2.384184692 0.736239732 1.848781305 1.667503807 0.954704793 3.194167542 0.773672701 0.820569945 1.533161441 0.666724057 0.861945431 1.889013201 0.740406051 0.841902006 1.290408434 1.026115174 3.885266087 2.309020008 2.34513523 0.554017423 1.432540834 0.973884826 1.593385807 0.543095004 0.568019841 0.347155876 2.361966124 0.939138903 linolenate [alpha or gamma; (18:3n3 or 6)] 4.250319341 3.848673841 0.272005746 0.16389934 5.104294243 0.138068963 0.669761347 1.240547506 8.07887898 0.628713323 5.027183909 0.376381081 0.199554571 5.188125304 0.225082257 1.923716013 3.118489083 0.211823334 0.240714977 4.031799837 1.710293585 0.759452494 1.454422588 0.231743527 5.750491398 0.587234798 4.6344681 0.29898975 2.90199761 0.488010667 2.839370153 0.329569942 1.347072383 0.188951412 3.953197051 0.192285731 aconitate [cis or trans] 1.664512151 1.867987266 1.008765017 0.991234983 0.74822278 0.873541324 0.488091567 1.561802536 1.752500308 0.634883356 2.789389826 0.447093381 0.29814411 1.694500397 0.345038524 1.942621337 1.089206567 0.756915541 0.616972666 1.264940454 1.696964969 0.901194325 1.957049844 0.865508295 0.446127082 0.35438997 1.206607535 0.29431897 2.456114961 0.464540426 1.40803905 0.477745024 1.50643213 1.125892406 1.148971001 0.710588707 phenylacetylglutamine 1.015589492 1.164414435 0.507112063 2.772161487 1.869672967 0.984410508 1.724588753 0.714816096 0.665120498 1.026961311 0.615387493 1.289597965 0.465084961 0.943561736 1.069661744 0.585405542 1.687144046 0.465084961 0.598198839 0.770422048 1.828693269 0.672639366 1.146833004 2.367601537 0.664559389 1.503586425 0.583927954 1.404008192 0.822979304 0.876153781 0.465084961 1.32216102 1.265619886 0.469517726 1.238911073 0.782429791 5,6-dihydrouridine 0.761006278 0.755640512 1.166610188 1.112158719 1.090774292 0.896157655 1.005831946 1.299458743 1.101827842 1.193970722 1.27202332 1.010227905 1.096611854 1.095896669 0.649534661 1.314563765 0.980916524 0.733716888 0.678434155 0.81737115 1.107470695 0.831461431 1.063964188 1.084918006 1.376552767 0.946171978 0.933777922 0.601680874 1.305356217 0.656776385 1.561868245 0.945400626 0.994168054 0.739247407 0.97799587 0.608559388 5-methyluridine (ribothymidine) 1.48600012 0.44642181 0.44642181 0.44642181 1.527332151 0.681002013 0.608102991 1.382032324 1.921799956 0.44642181 0.999242711 0.604695191 0.690507981 1.135993145 0.44642181 1.341138723 0.873472967 0.44642181 0.44642181 0.661153072 1.251778632 0.44642181 0.896111919 0.44642181 1.639709839 0.674744415 1 0.44642181 1.842284621 0.44642181 1.565814385 0.44642181 0.914585783 0.44642181 1.228900536 0.44642181 isovalerylglycine 0.125657869 1 1.211722589 1.410769066 1.465042188 0.780014297 0.714455383 1.847419466 0.968529245 0.681025797 1.350135373 0.22957159 0.580815842 1.447074982 0.147520222 1.359180894 0.68694732 0.125657869 0.303590627 0.989164514 1.767298784 1.767777234 1.666160072 1.352229296 1.480211869 0.381639902 2.277478512 0.492054915 1.449788075 0.796011415 1.421621439 0.87262534 1.241949374 0.991708742 1.602807657 0.64884581 1-stearoyl-GPG (18:0) 1.378207161 1.026187119 1.037240611 0.544710427 1.498861067 0.602028386 1.700913232 0.598659563 0.955875727 1.551635808 1.709974635 0.646939065 0.460984239 0.973028561 0.467240027 0.991906482 1.752544869 0.586394129 0.624773674 0.928666489 0.722980584 1.492684545 1.18239201 0.704473963 1.185147561 1.008093518 1.658017589 0.678480838 1.84613764 1.753304158 1.327626847 0.843976587 0.659431868 1.048928235 1.958848217 0.695005799 gamma-glutamylisoleucine* 1.335474446 0.987385215 0.818569706 0.661719692 1.450978573 0.661719692 0.661719692 1.131968278 0.733930062 0.661719692 0.811705779 0.661719692 0.661719692 1.106414062 0.661719692 0.895325109 1.012614785 0.661719692 0.661719692 0.70501345 1.534968927 0.661719692 1.28578054 0.661719692 0.978295149 0.661719692 1.121904276 0.661719692 1.04498655 0.661719692 0.918931453 0.661719692 1.402026714 0.661719692 0.952764122 0.661719692 phenol sulfate 1.132133351 1.704930837 0.165820134 0.254527207 1 0.290347777 0.254758476 1.168708819 3.493603002 0.292704106 1.810791116 1.077920321 0.352367238 1.183540603 0.19969455 1.145629882 1.233468604 0.166880482 0.260614391 1.554736658 3.29211066 0.10534974 1.840904132 0.255334468 2.210184579 0.27321639 1.43764018 0.208831872 2.733302788 0.491006676 1.18634638 0.345250251 0.93806781 0.10534974 1.35901296 0.172631671 2-hydroxy-3-methylvalerate 0.392590207 1.250631324 2.088368388 0.728420589 0.696286629 0.392590207 1.378455333 0.791942783 0.727895192 2.544802807 0.687931122 1 0.392590207 0.392590207 1.018609223 0.70937071 0.886005796 1.13653543 1.065589885 0.392590207 0.663508635 1.047523007 0.392590207 0.919004118 0.392590207 1.59008864 1.704896361 0.930240835 0.392590207 0.704828568 0.392590207 1.636594749 1.180211176 1.42914767 0.839160721 0.392590207 2-hydroxypalmitate 1.308098626 1.015454107 0.965357289 0.343189968 1.628235201 1.033828824 1.065725975 0.616095472 5.42112569 0.673632408 2.178177362 1.172381621 10.05021051 0.93662365 0.338331189 0.769682981 1.323934593 0.522321617 0.657493986 1.691189268 1.352020732 1.241726595 1.0169487 0.580213343 1.388436669 0.870902007 1.520788406 0.468517011 0.928750422 0.625432253 1.060380668 0.406729095 0.761963868 0.90612653 2.086289704 0.984545893 isobutyrylglycine 0.556864967 0.997015892 0.556864967 1.365184054 1.114377333 0.898469506 0.696946094 0.556864967 0.556864967 0.556864967 0.556864967 0.556864967 1.43965526 0.556864967 0.556864967 0.928249896 0.556864967 0.556864967 1.002984108 0.556864967 0.556864967 0.88388278 1.162568154 1.165117291 0.556864967 0.658891126 1.263259051 0.9343395 0.556864967 1.259233034 3.330689784 0.954752825 0.556864967 0.556864967 0.828975186 1.230241662 catechol sulfate 3.736660923 1.175864813 0.17914665 1.004176219 1.3481813 0.680654323 0.647799454 1.465370968 1.317651826 0.139750011 3.442766818 1.103584101 2.373786195 2.008290379 0.6524977 1.163339807 0.757698991 0.199779507 0.44217178 0.826975308 1.405699225 0.145368194 0.88279208 0.995823781 1.294642466 0.741278858 1.601696771 0.449089555 2.086616387 0.708237811 3.49743732 0.764262664 2.303604544 0.531843669 1.621625075 0.315012485 undecanedioate (C11-DC) 1.104159855 1.245999011 1.01657403 0.632168876 1.409542852 1.048141814 1.300235574 0.712565915 0.816805412 0.376650487 1.128664604 1.391447231 0.98342597 1.53870627 0.949791672 0.808543548 1.112836699 1.121471626 0.645703914 1.362683702 1.027707217 0.711400619 1.166930745 0.627071754 0.718501379 0.677481284 1.15886589 0.660110829 0.975822204 0.428351064 0.78649095 1.440599247 1.043459672 0.421472465 1.091467351 0.670183513 N6-succinyladenosine 0.855696928 0.526626827 0.526626827 0.526626827 1.714855895 0.526626827 0.72594765 0.965026792 0.538556528 0.526626827 0.526626827 0.526626827 0.526626827 1.888707579 0.526626827 0.711041037 1.027475799 0.526626827 0.526626827 0.685197027 1.269796467 0.526626827 1.018368652 0.526626827 1.687380097 0.687710865 2.250170897 0.526626827 0.888023992 0.526626827 1.10375091 0.526626827 1.145052813 0.526626827 1 0.526626827 dihomo-linolenate (20:3n3 or n6) 1.600696757 1.160997006 0.828494515 0.364557477 1.936949643 0.711936936 1.50511486 0.580104887 1.852831871 2.490412727 1.604476296 0.994203405 0.656643112 1.458000136 0.381811003 0.584919925 1.005796595 0.895279101 1.042379835 1.155727912 0.556308914 2.309265522 0.710654135 0.391379395 1.954168656 0.975835506 1.326723798 0.847267436 1.427281063 2.394272954 1.039999925 0.757773263 0.637473534 0.708090342 1.327990804 0.742406036 4-ethylphenylsulfate 1.429487708 0.975861832 0.204302294 0.152791512 0.941992858 0.152791512 0.152791512 0.857523005 1.16609669 0.306297212 1.416082956 0.152791512 0.152791512 2.180040516 0.152791512 1.068901937 0.66035572 0.242923362 0.152791512 1.299982832 1 0.152791512 0.586437303 0.152791512 0.760692213 0.152791512 1.272441972 0.152791512 1.655188161 0.152791512 1.90670581 0.152791512 1.658542783 0.206431122 1.069609257 0.152791512 pyrraline 0.54031953 0.54031953 1.616224323 0.974633192 0.54031953 1.552383437 0.54031953 0.54031953 0.54031953 2.34974894 0.54031953 0.72689925 0.54031953 0.54031953 0.54031953 0.54031953 0.54031953 0.929768503 1.049338115 0.54031953 0.54031953 1.938650147 0.54031953 1 0.54031953 0.54031953 0.54031953 0.54031953 0.54031953 0.889572873 0.54031953 0.54031953 0.54031953 1.274483208 0.54031953 0.665718944 3-hydroxyhippurate 0.873938323 0.384484717 0.384484717 0.384484717 0.473786898 0.384484717 0.384484717 0.912648877 0.596519156 0.384484717 0.67170771 0.384484717 3.023170033 2.847244737 0.384484717 0.384484717 0.659865464 2.668077382 0.384484717 0.384484717 0.875937916 0.384484717 0.384484717 0.384484717 0.384484717 0.384484717 1.878335485 0.384484717 1.087351123 0.384484717 2.361149669 0.384484717 1.171275759 0.384484717 1.21278186 0.384484717 5-HETE 2.524740202 2.071545706 1.365497836 0.272756057 2.132179736 0.789661239 0.971091377 1.583325119 2.228661296 1.188840997 1.166264909 0.56826145 4.050355608 1.153955296 0.408260375 0.83646525 1.665830294 0.624964529 1.108265453 0.830780903 0.951209604 1 0.78035958 0.408636742 2.008262167 1.182744437 2.001105207 0.467968421 1.116255799 0.530780007 0.892287151 0.272756057 0.695055544 0.458245589 1.742755669 0.772653004 12-HETE 2.624931507 1.959716111 1.707611552 0.360199599 1.900393589 0.550978586 0.613096165 1.772610002 2.216906677 1.116848911 1.247654719 0.524127798 3.881808912 1.748625039 0.390622777 1.640095546 1.972177592 0.778728368 0.863389917 0.933598822 1.000248895 0.824961598 1.039579924 0.510246685 2.293389972 0.851317195 1.461013524 0.686325061 2.027740681 0.680710057 1.204636511 0.293921197 0.999751105 0.392689908 0.626300431 0.656187741 fructose 1,6-diphosphate/glucose 1,6-diphosphate/myo-inositol diphosphates 0.404530868 1.169903306 1.886319181 2.565028957 0.860464423 1.156002165 0.83357411 0.832645095 0.498506331 0.756414682 1.015260572 0.404530868 0.404530868 0.601081579 0.429835888 1.54950417 2.142991686 0.985455367 0.866865254 1.248059934 2.682673008 1.707948197 1.171948844 1.074487443 1.672321729 0.635940969 0.887695658 0.448083799 0.86978867 1.06489898 0.558184925 0.42986998 2.235688686 1.014544633 1.034539775 0.535581721 13-HODE + 9-HODE 2.131240208 2.630129693 1.755276441 0.426991566 1.956365566 0.475042088 0.953030373 1.115945569 4.562072249 0.52763272 1.422349319 1.046969627 1.693172967 2.275993649 0.722882121 0.922918511 1.374406478 0.415625969 0.697978487 1.249902022 1.164887158 0.392032016 0.78585711 0.659326267 1.822280275 1.092042434 1.506185966 0.335669339 0.743724665 0.369973611 1.252499206 0.320480631 0.441055898 0.387908622 1.725074552 0.825685941 cinnamoylglycine 1.539547119 0.642614237 0.381982373 1.004170847 0.755167458 0.598573559 0.381982373 1.732946441 0.680037966 0.381982373 0.902801356 1.448623729 3.157684068 1.34532339 0.539107797 0.815023729 0.381982373 0.381982373 0.381982373 0.381982373 1.204718644 0.381982373 0.381982373 0.677109153 1.602440678 0.381982373 2.334405424 0.574687458 1.024238644 1.691064407 1.82852339 0.995829153 0.676187119 0.381982373 1.449025085 0.488037966 2-oleoyl-GPS (18:1)* 0.311696905 0.934363297 1.184830253 0.627256174 3.018058775 1.576674707 1 0.344200824 0.311696905 0.968218808 1.241456341 0.899573873 0.311696905 0.311696905 0.436390685 0.64822932 1.278836317 1.30109066 1.047934598 1.324785763 0.454233581 1.903910232 1.08295398 0.311696905 2.514515539 0.311696905 0.866929163 1.139758403 1.50596484 2.765878864 0.96695169 0.972428455 0.556386743 0.980767967 1.304042575 0.613486827 (12 or 13)-methylmyristate (a15:0 or i15:0) 5.237133184 4.278037017 0.168058708 0.253866254 5.152343111 0.195880529 0.876983657 1.154300857 5.681586271 0.430829191 4.138002637 0.933896628 0.331549341 7.294766578 0.172382111 1.30386517 3.466547296 0.193711305 0.286965035 3.051362086 1.169220086 0.645689041 1.642534805 0.489912353 5.361457076 0.775106671 5.362247064 0.189977751 3.336663955 0.397086612 3.854989627 0.160445597 1.066103372 0.244961901 4.299911489 0.32352508 (16 or 17)-methylstearate (a19:0 or i19:0) 1.858282524 1.74987347 0.438959914 0.356347093 2.603325241 0.329998428 1.460819388 0.81926583 2.161395963 0.685607481 1.673064656 1.296062344 0.962230944 2.844948942 0.498408328 1.037769056 1.430168056 0.362911104 0.471127595 1.592980059 0.736644956 0.665605735 1.337288214 0.946211901 2.579067687 1.520400328 2.300168603 0.606835321 1.459374427 0.58548453 1.677134489 0.329691277 0.64426556 0.359469849 2.176987046 0.634332414 sulfate* 0.463002072 0.167160042 1.167570369 1.416040669 0.51000746 1.768747634 1.357938658 0.219364971 0.546628349 1.420513861 0.546685481 1.844126624 1.505790647 0.498756889 2.025748374 0.354614451 0.769635938 1.595804415 1.826181386 0.876868955 0.892996589 1.582749866 0.549222262 1.816526582 0.733404458 1.107003411 0.675644047 1.248172685 0.560688215 1.203985079 0.454077561 1.781013323 0.780894756 1.618422809 0.520591205 1.464820632 uric acid ribonucleoside* 1.323950899 1.164161332 0.360316372 1.296977001 0.859162451 0.975879513 0.903763414 0.798757316 1.019553875 1.290163165 1.426900289 1.080503136 0.689279864 1.76361865 0.980446125 0.853185732 1.283623558 0.708493119 0.805220429 0.826139668 1.178924883 1.218998203 1.287138001 1.078395913 0.56524814 0.726569051 1.770116402 1.575492708 0.623143371 0.662200605 1.668373614 0.887285218 0.78662635 1.243047968 1.129748649 0.715220356 (14 or 15)-methylpalmitate (a17:0 or i17:0) 2.50751417 2.588930404 0.396283249 0.302177529 3.505854017 0.245469438 0.843486884 1.034600262 3.110254326 0.724740461 2.304818086 1.192025826 0.669324034 3.933515415 0.351905902 1.235874492 2.010502327 0.295067119 0.475976177 2.066147244 1.081814733 0.613698385 1.574091228 0.744721935 3.205266114 0.965399738 3.213703433 0.430252334 2.113348774 0.632531478 2.66908082 0.298176443 0.785415168 0.329078747 2.696092376 0.527584065 N-oleoyltaurine 1.064308269 0.953053251 0.265763982 0.265763982 0.704597271 1.570532513 0.265763982 0.620026759 1.919143698 1.176986888 0.265763982 0.265763982 1.236317902 1.328541611 0.265763982 0.495862992 1.38067969 1.468418518 1.198640621 1.261910623 0.265763982 0.265763982 0.631608242 0.265763982 2.488573722 0.974953171 2.164131656 0.499502275 1 0.836296495 0.952710731 0.439111587 0.265763982 0.820947284 2.453379716 0.588375702 isoleucylglycine 0.717593106 0.578576139 2.704597598 2.806209655 0.907060195 1.671152049 1.049045129 0.768811846 0.647338193 0.672265924 0.6403727 1.027401333 1.297278683 0.700408362 1.031480513 0.875924938 0.822286737 2.568461618 1.42583321 0.523516083 0.810863968 2.054770715 0.702879301 1.725665374 1.015307576 0.607822689 0.903423014 1.013024797 0.986975203 1.169173256 1.298049076 1.198144665 1.066714476 1.739115308 0.695237495 0.847505585 N-palmitoyltaurine 0.507300041 0.563146014 0.507300041 0.757494753 0.507300041 2.746326878 0.507300041 1 0.986548388 2.448582894 0.708658403 0.507300041 1.184395337 0.8394057 0.507300041 0.720189299 1.968945124 2.142562011 1.542572571 0.976073555 0.703285678 2.334871226 0.804661202 0.507300041 1.78658271 0.507300041 0.933164363 0.659795652 2.027754676 2.581151902 1.484588069 0.564769712 1.48294457 1.554954919 0.808324423 1.16258102 beta-citrylglutamate 1.036538758 0.760024329 0.986954982 1.232477282 1.479170638 0.910110116 0.846273954 1.293390343 0.754314297 0.784353241 0.988262208 1.011737792 0.721497499 1.203427835 0.476247538 0.945768312 1.528100802 1.236707608 0.690205797 0.822344472 2.949971404 1.374383834 0.90960175 1.249997731 1.847971532 0.444393003 1.359141952 0.589549461 1.489483192 0.769256606 1.350980873 0.876022404 2.724102871 1.208030357 1.671278266 0.599144857 phenylalanylalanine 1.00935678 1.733583864 2.96827137 3.41903835 0.910767625 1.331315607 0.812676795 0.951146587 0.809308706 0.768106044 1.013440112 0.398577723 0.549517358 0.874738746 0.993208127 0.749920121 0.88578983 2.309192919 1.180689623 0.836783988 1.110531361 1.530361168 0.95767171 2.536402623 0.640147973 0.274151895 1.347162334 0.9562764 0.774974131 2.034155765 1.041111792 0.675789918 1.309286721 1.288949209 1.006791873 1.494792506 tyrosylglycine 1.002409987 0.991549092 1.186436856 1.409729711 1.173189372 1.020005233 0.650832647 0.969486968 0.976778615 0.586203303 1.006472719 0.523505351 0.699232335 0.822522425 0.673056429 1.021826017 1.0151257 1.197727423 0.850808399 0.854441459 1.157078832 1.159388846 0.724255361 1.207797042 1.217828374 0.472557415 1.295339344 0.765937715 1.039348942 0.997590013 1.163221853 0.892614123 1.188495875 0.96876376 1.190963293 0.729143402 2-hydroxydecanoate 2.316561578 1.162817461 1.42779181 0.87570488 0.937879696 1.114422256 0.846479991 1.171763609 1.224289669 1.525012265 0.835916632 1.33101957 1.292539628 1.319711204 1.80743675 0.877061642 1.044670168 1.322642778 1.053610258 0.987147106 0.821955312 0.861464939 0.629501087 0.94039334 0.698665649 1.012852894 0.921332049 1.06746861 1.303781368 0.802445805 0.674443819 0.866256004 0.79367531 1.292382146 0.693916983 0.875807849 4-methylcatechol sulfate 1.788311201 0.452490824 0.84268212 3.879640644 0.72577562 2.756990183 4.400364725 0.552947656 0.358356514 0.414527917 1.330006989 10.10984342 12.74203089 0.586254299 3.147635071 0.441919344 0.360476365 1.084733838 1.911725364 0.390163525 0.802580848 0.246485816 0.508319718 3.443044068 0.519104109 4.754629651 0.660976705 3.599672303 0.660884135 5.634247152 1.156234813 3.38661347 0.612821854 1.27748284 0.915266162 1.176405789 guaiacol sulfate 1.772066459 0.666038148 0.666038148 0.666038148 0.766765043 0.666038148 0.666038148 1.239192217 0.942121659 0.666038148 1.237962508 0.666038148 0.666038148 0.666038148 0.666038148 1.121167404 1.177187517 0.666038148 0.666038148 0.958681751 1.362518446 0.666038148 0.865333115 0.666038148 1 0.666038148 0.904820462 0.666038148 1.552440291 0.666038148 0.736568836 0.666038148 1.615893316 0.666038148 0.768732579 0.666038148 2,8-quinolinediol sulfate 0.417996618 0.417996618 2.672440101 1.543135799 0.417996618 0.930718793 1.093261578 0.417996618 0.417996618 3.951853685 0.417996618 1 0.824240175 0.417996618 0.62169574 0.417996618 0.417996618 0.710091138 0.608849849 0.417996618 0.417996618 0.417996618 0.417996618 1.0076498 0.417996618 1.062765475 0.417996618 0.417996618 0.417996618 1.039135634 0.417996618 0.654068209 0.417996618 0.564435647 0.417996618 6.185059178 6-oxopiperidine-2-carboxylate 1.943890795 0.475022477 0.521723164 0.381355181 1.689328994 1.502260323 0.88509073 1.55472262 1.261444074 0.757569234 0.569272265 0.783072267 0.752453432 1.141703917 0.776873789 1.167909739 1.437685986 0.925554951 0.717307619 1.341663395 0.726741462 1.096541768 1.315748819 0.381355181 1.107501488 1 1.159204012 0.623551684 1.333394537 0.646845044 1.721701637 0.447525041 1.089912753 0.732351116 1.308328374 0.484399336 N-delta-acetylornithine 0.983457272 1.20788747 0.957371256 1.092220409 1.016542728 0.687095632 0.674869436 1.228354829 1.580578553 1.119902123 1.125657032 0.407403141 0.368920965 1.328137949 0.752870431 1.498697876 1.864677475 0.35911641 0.609503395 1.231418402 1.075794267 0.831729675 1.616884905 0.977109595 0.773858921 0.844950373 2.012168605 0.538980832 1.234504449 0.617710847 1.244214891 0.818957065 1.038864245 0.586521687 1.100707389 0.37274727 1-oleoyl-GPG (18:1)* 1.267387949 1.252805008 0.407195582 0.254206283 1.721534188 0.531496929 2.1513967 0.450454375 1.78417943 1.1187696 1.277533393 0.731284129 0.603062539 1.259306985 0.529319017 0.738537789 0.965001395 0.658797444 0.410172063 1.034998605 0.488195788 1.281775785 0.928057037 0.559298591 3.982163802 1.543913301 2.290308212 0.406743362 1.68435389 2.077293217 1.085306878 0.654751669 0.255984912 1.054242884 3.221015043 0.556842389 1-palmitoyl-GPG (16:0)* 1.463198027 1.27845458 1.147302418 0.407460134 1.75001733 0.661929655 1.70735902 0.646352858 1.134751611 1.391144886 1.726314704 0.820861106 0.353058787 1.181528978 0.397955939 0.929482769 1.109859671 0.677523639 0.513727231 1.008147026 0.684869196 2.40612187 0.991852974 0.562803021 1.050348172 0.949690784 2.077779719 0.569995045 2.294504009 2.743664586 1.350495118 0.699761965 0.503438181 0.960360231 2.313783947 0.499360372 2-oleoyl-GPG (18:1)* 0.967213753 0.659017192 1.237680807 0.683728632 1.543632202 0.977957434 1.960692544 0.310709589 1.412511567 2.12891443 0.933020017 0.825105927 0.310709589 0.310709589 0.658871086 0.847596552 1.102698096 1.506974139 0.93147129 1.28903716 0.432718064 3.188223835 0.496079482 0.614863878 2.451570642 0.310709589 1.948648517 0.675950908 1.887503044 4.632440462 0.712682024 1.044864365 0.755306093 2.056718453 1.465168266 1 N-formylphenylalanine 1.233099771 0.754690891 1.483642339 1.308513673 1.275816953 1.299144292 0.602715942 0.900651082 1.026161096 0.904092516 0.813957959 0.732082842 0.761276121 0.878247659 0.58087059 1.22682458 1.307465741 1.459632914 0.798735041 0.687307001 1.395925467 1.165883301 0.990748434 0.820847027 1.135263843 0.463861847 1.009251566 0.711378434 1.458367954 0.709084145 1.160761456 0.853909593 1.29753829 1.209741427 1.175041855 0.783784957 p-cresol glucuronide* 2.006886245 1.271382641 0.077203166 1.185552531 1.487282579 0.504802732 1.08467852 3.011372789 1.045045165 0.077203166 0.727542319 0.793389337 0.14747349 1.992990608 0.265341783 1.079982293 1.609480985 0.077203166 0.306925519 0.818963968 2.278415331 0.077203166 0.949406565 1.126654995 0.839489572 0.940503372 1.659282286 0.657271995 2.147120691 0.281377515 2.795619296 0.365257244 1.828596058 0.16873132 1 0.111677661 4-hydroxy-nonenal-glutathione 1.12581136 1.125728144 8.670807675 2.372809625 0.894101144 3.562008131 1.024941154 0.818314748 0.635928101 1.782745667 0.822713331 0.903599705 2.449677834 0.786692503 0.918067477 0.572802492 1.436161107 2.170070615 1.468722509 0.421277253 1.008713949 1.167978316 0.833412587 0.712106802 0.421277253 0.94908343 0.427803799 1 0.717646639 1.092857652 0.421277253 0.767089089 0.949844266 2.7255522 0.421277253 1.966368673 C-glycosyltryptophan 0.981874426 1.032420951 1.253710637 0.74849528 1.13002417 0.648212216 0.97881544 0.951465513 1.068491144 0.910432006 0.890104824 1.115203164 0.474823677 1.098029754 0.794242211 1.04720749 1.158356419 1.305747879 0.534573013 0.857765733 1.018125574 0.783307411 0.936403235 0.93298234 1.078900316 0.70601414 1.022804531 0.730813475 1.056074243 1.181070473 0.945399241 1.072282564 1.051834746 1.115634007 1.059900131 0.571858184 linoleoyl ethanolamide 0.283445878 0.283445878 0.750094716 0.892369236 0.944284727 2.187649038 1.100989503 0.283445878 0.283445878 3.435113993 0.677297141 1.24379889 1.801653629 0.283445878 0.86863453 0.560651646 1.070178957 2.439404069 1.752345613 1 0.323850594 3.389316039 0.569766664 0.611898554 1.010697332 1.098582603 0.695984043 1.213890932 1.562757683 2.651779546 0.283445878 1.318524214 0.735508458 0.93086849 0.984199149 0.977123309 oleate/vaccenate (18:1) 1.955627395 1.588592094 0.494616754 0.454038228 2.165473874 0.468350437 1.90843477 0.737283947 2.019400233 0.782524664 1.776241115 1.543817571 0.981703053 2.090614067 0.623897823 0.846225586 1.361094265 0.455958532 0.86692248 1.593197724 0.763843398 0.806287205 1.018296947 1.119377185 2.470470582 1.751555356 1.906077389 0.538736035 1.27371906 0.846679386 1.390204998 0.516048231 0.618785038 0.413393029 1.654043748 0.791063146 (3'-5')-adenylylcytidine 0.893157837 0.68553991 0.68553991 0.68553991 1.448398838 0.753189455 1.287547336 1.588808412 1.426964227 1.324129564 0.935622633 0.68553991 1.241516232 0.977977132 0.68553991 1.266480385 0.68553991 0.955255708 0.68553991 0.855582926 0.68553991 0.68553991 0.68553991 0.68553991 1.257582999 0.68553991 0.68553991 0.68553991 1.461046362 0.68553991 0.931762197 1.027096584 1 0.860325747 0.944225891 0.68553991 1-linoleoyl-GPG (18:2)* 2.023185043 2.252547671 0.630624902 0.153258706 1.944882361 0.393262092 0.910267898 0.664607609 2.510006937 2.302799135 1.474095928 0.406681752 0.279453056 2.110028821 0.330943258 0.95391276 1.289573544 0.763780958 0.372056965 2.064055132 0.986997382 1.880346186 1.013002618 0.174982038 5.422768827 0.607282952 4.674814809 0.271366163 2.707463808 2.521192739 2.317992254 0.686985408 0.654220793 1.204333931 6.331975539 0.143763781 hexadecadienoate (16:2n6) 2.251485503 2.429589429 0.32731501 0.176177296 3.032392871 0.278150927 1.220492346 0.756307818 2.950296861 0.463217084 2.667037655 1.012141122 1.206729264 3.303659697 0.442185037 0.956517279 1.404213297 0.33605009 0.626622032 2.295395785 1.045746808 0.515239232 0.987858878 0.523215652 3.654970698 1.152204512 2.630752295 0.262305783 1.189119199 0.448992826 1.779894912 0.270547478 0.882045366 0.248734637 2.401797164 0.440488995 octadecenedioate (C18:1-DC) 1.680043918 2.129857878 1.929593559 0.693442856 1.997064026 0.6668727 0.622759897 1.1184027 2.178882947 0.646109428 0.939836936 1.085497021 1.433056137 1.911603603 0.763084806 1.148396804 3.169485391 0.520082142 0.441274424 1.060358254 1.140589228 0.681194722 0.832238782 1.455519183 0.983656955 0.988447228 2.722794462 0.39988614 0.915869304 0.564373869 1.441774597 0.599573023 0.612057012 0.703714698 2.077132342 1.011552772 tetradecadienoate (14:2)* 1.440166242 2.688236439 0.30571581 0.383844481 2.619998479 0.515543658 1.106184626 1.289260515 1.332973912 0.484555616 1.190854361 1.309847733 2.126122747 3.276925535 0.860487528 0.505393919 1.143757108 0.564553686 0.946929527 1.35802264 0.981152362 0.443569954 0.785243598 1.018847638 3.266893703 1.253198826 2.173367231 0.337077121 0.798832786 0.42369995 1.502371418 0.452941387 0.574109004 0.415406171 2.558035836 0.880904911 1-linolenoyl-GPG (18:3)* 1.099918401 1.088366586 0.154314331 0.154314331 1.244780084 0.154314331 0.154314331 0.190486552 1.738570583 0.154314331 0.872120446 0.154314331 0.154314331 1.274072415 0.154314331 0.367686917 0.556042303 0.154314331 0.154314331 0.939293771 0.378611542 0.154314331 0.382630678 0.154314331 2.421023664 0.154314331 2.885688229 0.154314331 1.003817539 0.154314331 0.996182461 0.154314331 0.154314331 0.154314331 3.486389018 0.154314331 heptadecatrienoate (17:3)* 2.250581378 1.890949634 0.24028105 0.170680212 2.017204186 0.170680212 0.170680212 0.756448701 2.943621676 0.391255623 1.576841284 0.445442306 0.290375142 2.351270616 0.244014106 1.023928276 1.283727548 0.170680212 0.170680212 1.244606958 1 0.290830299 0.658922616 0.362989964 2.017789388 0.411531165 1.864064747 0.170680212 1.170752884 0.170680212 1.475960803 0.233878247 0.6094558 0.185390594 2.277175576 0.170680212 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* 0.968892995 0.89848866 0.977120776 0.88805099 1.22934159 0.971777088 1.01897134 0.69779448 1.16075386 1.462859497 0.943210832 1.535211531 0.727896422 0.957331652 1.052512969 1.552959317 1.329847867 0.895342377 0.759821211 0.885123198 1.227643596 0.919594978 1.320714906 0.753285182 0.98102866 1.332756931 0.855352115 1.13153837 1.06956158 1.369426115 1.026837049 1.333874361 1.38788556 0.825849465 1.169250073 0.817434406 S-(1,2-dicarboxyethyl)glutathione 0.299974888 0.551150974 0.982367781 1.434248198 0.762599536 1.60601784 1.954701367 0.463146609 0.338931092 1.148281737 0.607165662 1.574812867 0.611532245 0.815947362 2.076186625 0.626717022 0.836591952 1.99463035 1.593980328 0.601543132 0.707613274 1.432562566 0.236339283 2.040789761 0.423158458 1.353475216 0.63014816 2.033440038 0.190839896 1.719420799 0.313038008 1.386196765 1.714023677 1.511216709 1.017632219 1.705658208 NADHX* 1.096463851 0.889030612 1.466684759 0.703511724 1.311221776 0.817512484 0.592659032 0.753975792 0.630799501 0.845994355 0.592260096 1.154922927 0.76615013 1.188875923 1.04909086 1.259883847 2.789608663 1.459718302 1 1.205259444 1.633309813 0.618956253 1.208689752 0.329684108 1.968212657 0.697717651 1.428042228 1.070448871 0.667762158 0.329684108 0.810700716 0.59944366 2.65617944 0.63804277 1.278074794 0.496371581 2,4-di-tert-butylphenol 1.562364958 1.065338409 1.527535121 0.984088831 1.25448207 1.194188018 1.229363739 0.520112837 1.039029257 2.32243255 1.401721576 1.136760629 0.272806866 1.054098659 0.537516377 0.478835786 1.12377934 1.604091358 1.007349028 0.820987846 0.533891189 2.962405281 0.363179224 0.734886985 1.285709582 0.563867408 0.628583473 0.420121432 1.103427155 2.528090893 0.872200786 0.992650972 0.518345676 0.754535281 0.293554454 0.517414594 X-11979 1.013446095 0.853915987 0.595537697 0.34988066 1.839664513 0.818383135 0.726695964 1.154427497 0.670029699 1.803434913 0.651489734 1.760728563 0.439658644 1.830370806 0.987580296 0.883706295 1.38226504 0.764074322 0.569423417 0.879946608 1.142065855 0.623077936 1.087753297 0.593768359 2.234770052 1.701522542 1.409510598 1.220841978 1.012532083 0.962949413 1.489345576 1.188082378 0.839849937 0.784575918 1.367428572 1.012419704 X-12015 0.132532171 0.132532171 0.402822782 1.43876457 0.884093332 2.33026427 1.332333872 0.132532171 0.338638244 1.187939566 0.267823812 1.031999689 0.375622299 0.132532171 1.705847745 0.374684557 0.244852126 1.370404991 1.571326606 0.132532171 0.35287161 1.199264142 0.132532171 1.680009079 0.644001589 1.029574701 0.132532171 1.406929135 0.385143065 2.061526608 0.721983473 2.083739738 0.353044823 0.970425299 0.771851024 1.626952011 X-17010 1.25971234 1.638463777 3.086911288 1.147315251 0.688110325 1.932855645 0.855217629 1.346001922 0.880215693 1.019946956 1.719281499 0.714854192 1.728818526 0.657041721 0.61329197 0.565832909 1.004603144 1.632824455 1.137405619 0.573506909 1.098395075 1.717280314 1.013717326 1.396240871 0.605450507 0.530866601 0.995396856 0.407735124 0.909262178 0.849590867 0.71973993 0.691275379 0.640220047 1.213969777 0.963662587 1.662637084 X-18059 1.098169437 1.358493746 3.398802099 1.826607783 6.770409826 1.069727719 0.396543393 29.81565137 2.178606345 0.544606637 29.43352549 1.45777568 0.922372428 3.581566261 1 0.528997966 0.694411669 0.636674196 0.527346076 0.770746946 1.17156053 1.607311016 8.699254964 0.629257549 1.29141804 0.396543393 1.988863792 0.420602546 0.459652317 0.451392869 0.396543393 0.671172842 0.396543393 0.59570284 0.672083066 0.77356752 X-21796 1.050968885 0.932980729 1.244262961 0.712505246 1.09833068 1.286948528 0.84603753 1.07679805 0.869378701 0.874351357 0.951539092 0.81065274 0.868426136 0.751883481 0.766311842 1.099832802 1.418978691 1.087852466 1.164663838 0.667431605 1.245868333 1.230767181 1.005052591 0.567079223 1.168807162 0.788017666 1.075992033 0.652986591 1.528929996 0.704661573 0.994947409 0.927345275 1.056018145 1.192244922 1.171251857 0.727882841 X-22776 1.691661341 1.611772728 1.47032138 0.607495834 1.214646436 1.240076693 0.752188377 1.399377439 1.421235534 0.936437196 0.991497569 0.722501198 1.443010888 0.951390632 0.866118098 1.062886604 1.364474675 1.09341832 1.008502431 0.827854306 1.318983817 0.836339618 0.914773116 0.570812695 0.935929333 0.710606355 0.89926046 0.793861701 1.251398051 0.730572801 0.729585606 0.51286492 1.198015339 1.19489683 1.114591655 1.097929173 X-23974 1.729607547 2.508107149 0.053320722 0.05890649 1.752455707 0.041287286 0.079667264 1.076546682 0.806259851 0.041287286 1.080892748 0.041287286 0.041287286 2.318692754 0.070704308 1.225795007 1 0.041287286 0.041287286 0.869788648 1.50037577 0.160268875 1.367366118 0.066536987 0.996588281 0.054099344 1.368104116 0.041287286 1.638164808 0.041287286 1.515159435 0.063047405 0.857546677 0.041287286 1.353697575 0.041287286 X-25004 0.561690469 0.910361086 1.040073803 1.603522729 1.330970955 1.927014639 1.615510888 1.240959513 1.001841443 0.933933377 1.818514864 1.025384659 0.293165035 0.838907031 0.998158557 0.933468171 0.964345661 1.292674993 0.98765385 0.718649883 1.227387955 1.293008755 0.656839781 1.361319031 0.790471621 0.875971528 0.795208492 0.764331002 0.977036476 2.131216764 0.578861322 1.043376286 1.218927008 1.418219627 0.830923405 1.008146569 X-25102 0.556486734 1.02299377 1.087958943 1.645525936 1.330351441 1.925198538 1.587385486 1.262729485 0.962722475 0.980492558 1.799025015 1.119820553 0.269870717 0.874247915 0.955235492 0.940148424 1.015470663 1.225523347 0.911043796 0.738686634 1.10237687 1.247706063 0.699507906 1.515121256 0.772723383 0.849036002 0.846752494 0.767573232 0.984529337 2.020776057 0.57921646 1.071702169 1.151121392 1.385244664 0.884528434 0.920098273 X-25921 0.936153657 1.00557502 2.056141222 2.270102526 1.296803577 1.607930351 0.763165767 0.85324491 0.725270686 0.55681085 1.011100184 0.615284528 0.553413832 0.954227748 0.615188728 0.797073383 0.99442498 1.786973242 1.073762703 0.727086013 1.134248198 1.550678622 0.921335815 1.933912114 0.845868248 0.414994389 1.115357845 0.918489163 1.013335862 1.201990115 1.349190972 0.948658593 1.227109475 1.722539386 0.98810115 1.062996844 X-25940 1.177763504 0.690581837 1.791626398 2.11190101 0.910199283 1.419126667 0.707910896 0.904189673 1.012007499 1.104292001 1.019877897 1.015896105 0.863511983 0.938297465 0.767071625 0.860131503 0.927387683 1.735246594 1.201564585 0.624661322 0.862578366 2.054267591 0.675465211 1.621658275 0.987992501 0.615892472 1.206845119 0.95739178 1.11632353 0.815386455 1.500305638 1.306973645 0.949007981 1.783171098 0.815869966 1.194283779 X-25984 0.953705189 1.503888056 3.434621796 2.178748355 1.019489106 0.532108679 0.522833405 1.440691966 1.886769044 0.318347713 3.488596987 0.120164245 0.241183951 1.012501441 0.377763541 1.519300131 2.383923316 0.987498559 0.510290991 1.352496057 1.834958925 0.717976426 2.094416187 0.975834581 0.184843798 0.344020718 1.644040362 0.368559491 3.275290173 0.438259992 1.854115267 0.497611488 2.914412978 0.483725764 1.096089198 0.471845049 X-26127 0.786026297 0.651722575 1.827074686 1.680184203 0.733272302 1.393464064 1.0744368 0.682545255 0.91497072 1.548632285 0.879153032 1.503218638 2.040361989 0.69478923 1.317289761 0.783735539 0.729538036 1.725898461 1.481222404 0.723291794 0.781265325 1.847060512 0.680990103 1.515945574 0.782155991 1.108830002 0.837991345 1.41116368 0.935888148 0.944470632 1.055529368 1.526091066 0.779993004 1.520007741 0.754917479 1.691746326 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PLATFORM KEGG PUBCHEM INCHIKEY SMILES kynurenate Neg C01717 3845 HCZHHEIFKROPDY-UHFFFAOYSA-N OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1 3-phosphoglycerate Neg C00597 724 OSJPPGNTCRNQQC-UHFFFAOYSA-N OC(C(O)=O)COP(O)(O)=O cholate Neg C00695 221493 BHQCQFFYRZLCQQ-OLRQUHAPSA-N O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](O)CC4C1 4-hydroxyphenylacetate Neg C00642 127 XQXPVVBIMDBYFF-UHFFFAOYSA-N OC(CC1=CC=C(C=C1)O)=O hypoxanthine Neg C00262 790,135398638 FDGQSTZJBFJUBT-UHFFFAOYSA-N O=C1C(N=CN2)=C2N=CN1 linoleate (18:2n6) Neg C01595 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N OC(CCCCCCC/C=CC/C=CCCCCC)=O laurate (12:0) Neg C02679 3893 POULHZVOKOAJMA-UHFFFAOYSA-N O=C(O)CCCCCCCCCCC N-formylmethionine Neg C03145 439750 PYUSHNKNPOHWEZ-UHFFFAOYSA-N CSCCC(C(O)=O)NC=O S-adenosylhomocysteine (SAH) Neg C00021 439155 ZJUKTBDSGOFHSH-UHFFFAOYSA-N OC1C(N2C=NC3=C2N=CN=C3N)OC(CSCCC(N)C(O)=O)C1O arachidonate (20:4n6) Neg C00219 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O 3-(4-hydroxyphenyl)lactate Neg C03672 9378 JVGVDSSUAVXRDY-UHFFFAOYSA-N OC(C(O)=O)CC1=CC=C(O)C=C1 dehydroascorbate Neg C05422 440667 SBJKKFFYIZUCET-UHFFFAOYSA-N OCC(C1OC(C(C1=O)=O)=O)O behenate (22:0)* Neg C08281 8215 UKMSUNONTOPOIO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(O)=O flavin adenine dinucleotide (FAD) Neg C00016 643975 VWWQXMAJTJZDQX-KUIMXZBMSA-N OC(C(O)C(O)COP(OP(OC[C@H]1O[C@@H](N(C=N2)C3=C2C(N)=NC=N3)[C@H](O)[C@@H]1O)(O)=O)(O)=O)CN(C(C=C(C)C(C)=C4)=C4N=C5C(N6)=O)C5=NC6=O glycocholate Neg C01921 10140 RFDAIACWWDREDC-FRVQLJSFSA-N O=C(CNC(CC[C@H]([C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]2([H])CC1)C)=O)O guanosine 5'-monophosphate (5'-GMP) Neg C00144 6804 RQFCJASXJCIDSX-UHFFFAOYSA-N NC1=NC2=C(C(N1)=O)N=CN2C3OC(C(C3O)O)COP(O)(O)=O histidine Neg C00135 6274 HNDVDQJCIGZPNO-UHFFFAOYSA-N NC(C(O)=O)CC1=CN=CN1 inosine Neg C00294 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N O[C@H]1[C@H](N2C(N=CN=C3O)=C3N=C2)O[C@H](CO)[C@H]1O inosine 5'-monophosphate (IMP) Neg C00130 8582 GRSZFWQUAKGDAV-UHFFFAOYSA-N OC1C(C(N2C=NC3=C2N=CNC3=O)OC1COP(O)(O)=O)O malate Neg C00149,C00711,C00497 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N OC(C(O)=O)CC(O)=O palmitate (16:0) Neg C00249 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCC)=O nicotinamide adenine dinucleotide reduced (NADH) Neg C00004 439153 BOPGDPNILDQYTO-JTDWVUTFSA-N O[C@@H]([C@H]1O)[C@H](O[C@H]1COP(OP(OC[C@H]2O[C@@H](N(C=CC3)C=C3C(N)=O)[C@H](O)[C@@H]2O)(O)=O)(O)=O)N4C(N=CN=C5N)=C5N=C4 stearate (18:0) Neg C01530 5281 QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O palmitoleate (16:1n7) Neg C08362 445638 SECPZKHBENQXJG-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCC(O)=O phosphate Neg C00009 1061 NBIIXXVUZAFLBC-UHFFFAOYSA-N O=P(O)(O)O myristate (14:0) Neg C06424 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N OC(CCCCCCCCCCCCC)=O uridine Neg C00299 6029 DRTQHJPVMGBUCF-UHFFFAOYSA-N OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O 2'-deoxyuridine Neg C00526 13712 MXHRCPNRJAMMIM-UHFFFAOYSA-N O=C(NC1=O)N(C=C1)C(CC2O)OC2CO thymidine Neg C00214 5789 IQFYYKKMVGJFEH-XLPZGREQSA-N O=C(NC(C(C)=C1)=O)N1[C@]2([C@@]([C@@]([C@@](CO)(O2)[H])(O)[H])([H])[H])[H] caprate (10:0) Neg C01571 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(O)=O margarate (17:0) Neg 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCC nonadecanoate (19:0) Neg C16535 12591 ISYWECDDZWTKFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(O)=O arachidate (20:0) Neg C06425 10467 VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)=O heptanoate (7:0) Neg C17714 8094 MNWFXJYAOYHMED-UHFFFAOYSA-N CCCCCCC(O)=O caproate (6:0) Neg C01585 8892 FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(O)=O caprylate (8:0) Neg C06423 379 WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(O)=O pentadecanoate (15:0) Neg C16537 13849 WQEPLUUGTLDZJY-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCC xanthine Neg C00385 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N O=C(N1)C(N=CN2)=C2NC1=O 5-oxoproline Neg C02237,C01879 439685,7405 ODHCTXKNWHHXJC-VKHMYHEASA-N O=C1CC[C@@H]([C@@](O)=O)N1 pantothenate Neg C00864 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO phosphoethanolamine Neg C00346 1015 SUHOOTKUPISOBE-UHFFFAOYSA-N NCCOP(O)(O)=O N-acetylleucine Neg C02710 70912 WXNXCEHXYPACJF-ZETCQYMHSA-N O=C(O)[C@H](CC(C)C)NC(C)=O N-acetylmethionine Neg C02712 448580 XUYPXLNMDZIRQH-LURJTMIESA-N O=C(O)[C@H](CCSC)NC(C)=O N-acetylvaline Neg 66789 IHYJTAOFMMMOPX-LURJTMIESA-N O=C(O)[C@@H](NC(C)=O)C(C)C erucate (22:1n9) Neg C08316 8216,5281116 DPUOLQHDNGRHBS-KTKRTIGZSA-N OC(CCCCCCCCCCCC=C/CCCCCCCC)=O guanosine Neg C00387 6802 NYHBQMYGNKIUIF-UUOKFMHZSA-N O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1 citrate Neg C00158 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(CC(CC(O)=O)(O)C(O)=O)=O 5,6-dihydrouracil Neg C00429 649 OIVLITBTBDPEFK-UHFFFAOYSA-N O=C(CCN1)NC1=O urate Neg C00366 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N O=C1NC(NC(NC2=O)=O)=C2N1 4-hydroxyphenylpyruvate Neg C01179 979 KKADPXVIOXHVKN-UHFFFAOYSA-N OC1=CC=C(CC(C(O)=O)=O)C=C1 dihomo-linoleate (20:2n6) Neg C16525 6439848 XSXIVVZCUAHUJO-HZJYTTRNSA-N O=C(O)CCCCCCCCC/C=CC/C=CCCCCC glycerol Neg C00116 753 PEDCQBHIVMGVHV-UHFFFAOYSA-N OC(CO)CO glycochenodeoxycholate Neg C05466 12544 GHCZAUBVMUEKKP-AZDOMVTHSA-N O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@](CC[C@H]2[C@@]3([H])[C@H](O)C[C@@]4([H])C2(C)CC[C@@H](O)C4)(C)[C@]3([H])CC1 taurocholate Neg C05122 6675,46783527 WBWWGRHZICKQGZ-HGVCTONRSA-N C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@]([C@H](O)C[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O taurodeoxycholate Neg C05463 2733768 AWDRATDZQPNJFN-RZGBOAIJSA-N C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@](CC[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O azelate (C9-DC) Neg C08261 2266 BDJRBEYXGGNYIS-UHFFFAOYSA-N O=C(O)CCCCCCCC(O)=O eicosapentaenoate (EPA; 20:5n3) Neg C06428 446284 JAZBEHYOTPTENJ-JLNKQSITSA-N O=C(O)CCCC=C/C/C=CC/C=CC/C=CC/C=CCC benzoate Neg C00180 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(C1=CC=CC=C1)=O hippurate Neg C01586 464 QIAFMBKCNZACKA-UHFFFAOYSA-N O=C(C1=CC=CC=C1)NCC(O)=O 3-methyl-2-oxovalerate Neg C03465,C06008,C00671 439286,440877 JVQYSWDUAOAHFM-UHFFFAOYSA-N CCC(C)C(C(O)=O)=O 3-methylhistidine Neg C01152 64969 JDHILDINMRGULE-LURJTMIESA-N N[C@H](C(O)=O)CC1=CN=CN1C 2'-deoxyinosine Neg C05512 135398593 VGONTNSXDCQUGY-RRKCRQDMSA-N OC[C@@H]1[C@H](C[C@H](N2C=NC3=C2N=CN=C3O)O1)O flavin mononucleotide (FMN) Neg C00061 643976 FVTCRASFADXXNN-UHFFFAOYSA-N CC1=C(C)C=C(N(CC(O)C(C(COP(O)(O)=O)O)O)C(C2=N3)=NC(NC2=O)=O)C3=C1 xanthosine Neg C01762 64959 UBORTCNDUKBEOP-UUOKFMHZSA-N OC1=C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C2=NC(O)=N1 6-phosphogluconate Neg C00345 91493 BIRSGZKFKXLSJQ-SQOUGZDYSA-N O=P(OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)C(O)=O)O)(O)O glycodeoxycholate Neg C05464 3035026 WVULKSPCQVQLCU-BUXLTGKBSA-N O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@@]2(CC1)[H] indolelactate Neg C02043 92904 XGILAAMKEQUXLS-UHFFFAOYSA-N OC(C(O)=O)CC1=CNC2=C1C=CC=C2 3-indoxyl sulfate Neg 10258 BXFFHSIDQOFMLE-UHFFFAOYSA-N O=S(OC2=CNC1=CC=CC=C12)(O)=O 4-methyl-2-oxopentanoate Neg C00233 70 BKAJNAXTPSGJCU-UHFFFAOYSA-N CC(C)CC(C(O)=O)=O 15-HETE Neg C04742 9966861 JSFATNQSLKRBCI-VAEKSGALSA-N OC(CCCC=C/CC=C/C/C=CC=C[C@@H](O)CCCCC)=O 1,5-anhydroglucitol (1,5-AG) Neg C07326 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O 1-oleoyl-GPS (18:1) Neg 85036846 JZWNYZVVZXZRRH-YFKVPUFHSA-N CCCCCCCCC=C/CCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)O)=O docosahexaenoate (DHA; 22:6n3) Neg C06429 445580 MBMBGCFOFBJSGT-KUBAVDMBSA-N CCC=C/CC=C/CC=C/C/C=CC/C=CC/C=CCCC(O)=O alpha-hydroxyisocaproate Neg C03264 83697,92779,439960 LVRFTAZAXQPQHI-UHFFFAOYSA-N OC(C(CC(C)C)O)=O 2-hydroxyoctanoate Neg 94180,6995013,5312860 JKRDADVRIYVCCY-UHFFFAOYSA-N O=C(C(CCCCCC)O)O 3-hydroxyoctanoate Neg C20793 26613 NDPLAKGOSZHTPH-UHFFFAOYSA-N OC(CC(O)=O)CCCCC phenyllactate (PLA) Neg C05607 3848 VOXXWSYKYCBWHO-UHFFFAOYSA-N OC(C(O)=O)CC1=CC=CC=C1 oxalate (ethanedioate) Neg C00209 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N O=C(O)C(O)=O 8-hydroxyoctanoate Neg 69820 KDMSVYIHKLZKET-UHFFFAOYSA-N OCCCCCCCC(O)=O pyridoxate Neg C00847 6723 HXACOUQIXZGNBF-UHFFFAOYSA-N OC1=C(C(O)=O)C(CO)=CN=C1C propionylglycine Neg 98681 WOMAZEJKVZLLFE-UHFFFAOYSA-N O=C(CC)NCC(O)=O butyrylglycine Neg 88412 WPSSBBPLVMTKRN-UHFFFAOYSA-N O=C(CNC(CCC)=O)O 2-methylbutyrylglycine Neg 193872 HOACIBQKYRHBOW-UHFFFAOYSA-N O=C(O)CNC(C(C)CC)=O docosadienoate (22:2n6) Neg C16533 5282807 HVGRZDASOHMCSK-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O adrenate (22:4n6) Neg C16527 5282844,5497181 TWSWSIQAPQLDBP-CGRWFSSPSA-N O=C(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)O myristoleate (14:1n5) Neg C08322 5281119 YWWVWXASSLXJHU-WAYWQWQTSA-N O=C(CCCCCCC/C=CCCCC)O N-acetylphenylalanine Neg C03519 74839 CBQJSKKFNMDLON-JTQLQIEISA-N O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1 N-acetylthreonine Neg 152204 PEDXUVCGOLSNLQ-UHFFFAOYSA-N CC(O)C(C(O)=O)NC(C)=O phenylacetylglycine Neg C05598 68144 UTYVDVLMYQPLQB-UHFFFAOYSA-N OC(CNC(CC1=CC=CC=C1)=O)=O 10-nonadecenoate (19:1n9) Neg 5312513 BBOWBNGUEWHNQZ-KTKRTIGZSA-N O=C(O)CCCCCCCC/C=CCCCCCCCC 10-heptadecenoate (17:1n7) Neg 5312435 GDTXICBNEOEPAZ-FPLPWBNLSA-N O=C(O)CCCCCCCC/C=CCCCCCC p-cresol sulfate Neg 4615423 WGNAKZGUSRVWRH-UHFFFAOYSA-N O=S(OC1=CC=C(C)C=C1)(O)=O eicosenoate (20:1) Neg C16526 5282768,5282769,94159 BITHHVVYSMSWAG-KTKRTIGZSA-N O=C(O)CCCCCCCCC/C=CCCCCCCCC linolenate [alpha or gamma; (18:3n3 or 6)] Neg C06426,C06427 5280933,5280934 DTOSIQBPPRVQHS-PDBXOOCHSA-N O=C(O)CCCCCCC/C=CC/C=CC/C=CCC aconitate [cis or trans] Neg C004174,C02341 444212,643757 phenylacetylglutamine Neg C04148 92258 JFLIEFSWGNOPJJ-JTQLQIEISA-N O=C(CC1=CC=CC=C1)N[C@@H](CCC(N)=O)C(O)=O 5,6-dihydrouridine Neg 94312 ZPTBLXKRQACLCR-XVFCMESISA-N OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O 5-methyluridine (ribothymidine) Neg 445408 DWRXFEITVBNRMK-JXOAFFINSA-N O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O isovalerylglycine Neg 546304 ZRQXMKMBBMNNQC-UHFFFAOYSA-N O=C(O)CNC(CC(C)C)=O 1-stearoyl-GPG (18:0) Neg HFJVKBVEKQHVTO-OZAIVSQSSA-N O=P(OCC(O)CO)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O gamma-glutamylisoleucine* Neg 22885096 SNCKGJWJABDZHI-SIPWABPFSA-N CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O phenol sulfate Neg C02180 74426 CTYRPMDGLDAWRQ-UHFFFAOYSA-N OS(OC1=CC=CC=C1)(=O)=O 2-hydroxy-3-methylvalerate Neg 164623 RILPIWOPNGRASR-UHFFFAOYSA-N O=C(C(C(CC)C)O)O 2-hydroxypalmitate Neg 12575964,92836,11065598 JGHSBPIZNUXPLA-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCC isobutyrylglycine Neg 10855600 DCICDMMXFIELDF-UHFFFAOYSA-N O=C(O)CNC(C(C)C)=O catechol sulfate Neg 3083879 MZPWKJZDOCIALD-UHFFFAOYSA-N O=S(OC1=C(O)C=CC=C1)(O)=O undecanedioate (C11-DC) Neg 15816 LWBHHRRTOZQPDM-UHFFFAOYSA-N O=C(O)CCCCCCCCCC(O)=O N6-succinyladenosine Neg 165243 VKGZCEJTCKHMRL-UHFFFAOYSA-N OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32 dihomo-linolenate (20:3n3 or n6) Neg C03242 5280581 AHANXAKGNAKFSK-PDBXOOCHSA-N CCC=C/CC=C/CC=C/CCCCCCCCCC(O)=O 4-ethylphenylsulfate Neg C13637 20822574 DWZGLEPNCRFCEP-UHFFFAOYSA-N O=S(OC1=CC=C(CC)C=C1)(O)=O pyrraline Neg C21013 14274616 VTYFITADLSVOAS-UHFFFAOYSA-N NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO 3-hydroxyhippurate Neg 450268 XDOFWFNMYJRHEW-UHFFFAOYSA-N O=C(C1=CC=CC(O)=C1)NCC(O)=O 5-HETE Neg C04805 5280733 KGIJOOYOSFUGPC-XTDASVJISA-N OC(CCCC(O)/C=C/C=CC/C=CC/C=CCCCCC)=O 12-HETE Neg C14777 5283155 ZNHVWPKMFKADKW-VXBMJZGYSA-N OC(CCC/C=CCC=C/C=C/C(C/C=CCCCCC)O)=O fructose 1,6-diphosphate/glucose 1,6-diphosphate/myo-inositol diphosphates Neg C01231,C00354,C05378 3934,124383956,10404962,718,4453,90658350,445557,82400 RNBGYGVWRKECFJ-UHFFFAOYSA-N [H]C1(C([H])(C([H])(OC1(COP(O)(O)=O)O)COP(O)(O)=O)O)O 13-HODE + 9-HODE Neg C14767,C14762 5312830,5282945,1424,5282947,5282944 HNICUWMFWZBIFP-IRQZEAMPSA-N OC(CCCCCCC/C=CC=C[C@H](CCCCC)O)=O cinnamoylglycine Neg 709625 YAADMLWHGMUGQL-VOTSOKGWSA-N O=C(NCC(O)=O)/C=C/C1=CC=CC=C1 2-oleoyl-GPS (18:1)* Neg QQHKVAJCQFQGMF-YFKVPUFHSA-N CCCCCCCCC=C/CCCCCCCC(O[C@](CO)(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)[H])=O (12 or 13)-methylmyristate (a15:0 or i15:0) Neg 151014 ZOCYQVNGROEVLU-UHFFFAOYSA-N CC(C)CCCCCCCCCCCC(O)=O (16 or 17)-methylstearate (a19:0 or i19:0) Neg 3083779 YETXGSGCWODRAA-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCCC(C)C)=O sulfate* Neg C00059 5152822 QAOWNCQODCNURD-UHFFFAOYSA-N OS(O)(=O)=O uric acid ribonucleoside* Neg C05513 164933 MFGPUMDDJCTHOI-UMMCILCDSA-N O[C@H]1[C@H](N(C(NC2=O)=O)C(N3)=C2NC3=O)O[C@H](CO)[C@H]1O (14 or 15)-methylpalmitate (a17:0 or i17:0) Neg C16995 8181,17903417 IIUXHTGBZYEGHI-UHFFFAOYSA-N CC(CCCCCCCCCCCCCC(O)=O)C N-oleoyltaurine Neg 6437033 KOGRJTUIKPMZEJ-KTKRTIGZSA-N O=C(CCCCCCC/C=CCCCCCCCC)NCCS(O)(=O)=O isoleucylglycine Neg 342532 UCGDDTHMMVWVMV-UHFFFAOYSA-N O=C(C(C(CC)C)N)NCC(O)=O N-palmitoyltaurine Neg 14504290 LPDJCYFKKSLKRO-UHFFFAOYSA-N O=C(NCCS(=O)(O)=O)CCCCCCCCCCCCCCC beta-citrylglutamate Neg C20775 189741 GAQNUGISBQJMKO-UHFFFAOYSA-N OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O phenylalanylalanine Neg 5488196 MIDZLCFIAINOQN-WPRPVWTQSA-N O=C([C@H](C)NC([C@H](CC1=CC=CC=C1)N)=O)O tyrosylglycine Neg 7021854 HPYDSVWYXXKHRD-UHFFFAOYSA-N O=C(CNC(C(CC1=CC=C(C=C1)O)N)=O)O 2-hydroxydecanoate Neg 21488 GHPVDCPCKSNJDR-UHFFFAOYSA-N OC(C(O)=O)CCCCCCCC 4-methylcatechol sulfate Neg 54104170 NCOMUGOPQPRVSE-UHFFFAOYSA-N OC1=CC(C)=CC=C1OS(O)(=O)=O guaiacol sulfate Neg 22473 AQTYXAPIHMXAAV-UHFFFAOYSA-N COC1=C(OS(O)(=O)=O)C=CC=C1 2,8-quinolinediol sulfate Neg ZLYUIVZAQHFCNP-UHFFFAOYSA-N O=C1C=CC2=CC=CC(OS(=O)(O)=O)=C2N1 6-oxopiperidine-2-carboxylate Neg 3014237 FZXCPFJMYOQZCA-UHFFFAOYSA-N OC(C1CCCC(N1)=O)=O N-delta-acetylornithine Neg C00437 9920500 SRXKAYJJGAAOBP-UHFFFAOYSA-N CC(NCCCC(N)C(O)=O)=O 1-oleoyl-GPG (18:1)* Neg FQQQKGAFQIIGLQ-VYFUBJQISA-N O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC(O)CO)(O)=O 1-palmitoyl-GPG (16:0)* Neg 3300276 BVJSKAUUFXBDOB-UHFFFAOYSA-N O=P(OCC(O)CO)(O)OCC(O)COC(CCCCCCCCCCCCCCC)=O 2-oleoyl-GPG (18:1)* Neg UJUVFUFXJONDDC-VTWISFAYSA-N OC[C@H](OC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC(O)CO)(O)=O N-formylphenylalanine Neg 759256,7064571 NSTPXGARCQOSAU-VIFPVBQESA-N OC([C@@H](NC=O)CC1=CC=CC=C1)=O p-cresol glucuronide* Neg 154035 JPAUCQAJHLSMQW-XPORZQOISA-N O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CC=C(C)C=C2 4-hydroxy-nonenal-glutathione Neg 92970719 ICRIFHIWWXQBPY-MAJRPQAMSA-N O=C([C@@](CSC1CC(OC1CCCCC)O)(NC(CC[C@](N)(C(O)=O)[H])=O)[H])NCC(O)=O C-glycosyltryptophan Neg 10981970 CPXSBHKDEPPWIX-RAYCSJGISA-N N[C@H](C(O)=O)CC1=C([C@H]([C@H]([C@@H](O)[C@@H]2O)O)O[C@@H]2CO)NC3=CC=CC=C13 linoleoyl ethanolamide Neg 5283446 KQXDGUVSAAQARU-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(NCCO)=O oleate/vaccenate (18:1) Neg C21944,C08367,C01712,C00712 5282761,637517,5281127,445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N OC(CCCCCCC/C=CCCCCCCCC)=O (3'-5')-adenylylcytidine Neg 10875494 NHEPQPHJXSVOGF-KPKSGTNCSA-N O[C@H]([C@@H]1OP(OC[C@H]2O[C@@H](N(C=CC(N)=N3)C3=O)[C@H](O)[C@@H]2O)(O)=O)[C@@H](O[C@@H]1CO)N4C(N=CN=C5N)=C5N=C4 1-linoleoyl-GPG (18:2)* Neg VEEHTGYBVMTAAF-RFFZIGDUSA-N [H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)(O)=O hexadecadienoate (16:2n6) Neg 13932172 WPJGPAAPSBVXNU-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCC(O)=O octadecenedioate (C18:1-DC) Neg 9543674 YDPSQMGOAILWPE-FYWRMAATSA-N O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O tetradecadienoate (14:2)* Neg 5312409 HXHZGHRLVRFQDR-HZJYTTRNSA-N OC(CCC/C=CC/C=CCCCCC)=O 1-linolenoyl-GPG (18:3)* Neg AZCURGXIIHFART-RDJXZBMQSA-N [H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CC/C=CCC)=O)(O)=O heptadecatrienoate (17:3)* Neg C16344 16061034 FAFSAZIEJFMBBY-PDBXOOCHSA-N O=C(CCCCCC/C=CC/C=CC/C=CCC)O 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* Neg XMZBEAXQGSBWLG-NSCUHMNNSA-N OC(C(O)=O)C(O)/C=C/SC S-(1,2-dicarboxyethyl)glutathione Neg 9802383 PWCIUOASSAHGHI-WPZUCAASSA-N O=C(CC[C@@H](C(O)=O)N([H])[H])N([H])[C@H](C(N([H])CC(O)=O)=O)CSC(C(O)=O)CC(O)=O NADHX* Neg C20482,C04856 25203523,56927860,123131986 IDBZKGQRLBFUFQ-UHFFFAOYSA-N NC(C1=CN(C2OC(COP(O)(OP(OCC3OC(N4C5=C(C(N)=NC=N5)N=C4)C(O)C3O)(O)=O)=O)C(O)C2O)C(O)CC1)=O 2,4-di-tert-butylphenol Neg ICKWICRCANNIBI-UHFFFAOYSA-N CC(C)(c1cc(C(C)(C)C)c(O)cc1)C X-11979 Neg X-12015 Neg X-17010 Neg X-18059 Neg X-21796 Neg X-22776 Neg X-23974 Neg X-25004 Neg X-25102 Neg X-25921 Neg X-25940 Neg X-25984 Neg X-26127 Neg METABOLITES_END #END