#METABOLOMICS WORKBENCH vanvlietphd_20241009_171020 DATATRACK_ID:5276 STUDY_ID:ST003546 ANALYSIS_ID:AN005827 PROJECT_ID:PR002182 VERSION 1 CREATED_ON November 1, 2024, 10:06 am #PROJECT PR:PROJECT_TITLE Linking Beef Nutrient Density to Feed Type and Soil Health in Grass-Fed vs. PR:PROJECT_TITLE Grain-Fed Systems PR:PROJECT_SUMMARY This study analyzed the metabolomic profiles of Black Angus beef (longissimus PR:PROJECT_SUMMARY dorsi) derived from two U.S. finishing systems: pasture-finished cattle from PR:PROJECT_SUMMARY three Southern U.S. farms and grain-finished cattle from a single Midwest PR:PROJECT_SUMMARY feedlot, with eight samples collected per finishing group (n=16). Pasture PR:PROJECT_SUMMARY samples (n=13) were obtained from the three grass-fed farms, while total mixed PR:PROJECT_SUMMARY ration (TMR) samples (n=4) were collected from the grain-fed feedlot. Four beef PR:PROJECT_SUMMARY samples were collected from each of the three grass-fed farms and from the PR:PROJECT_SUMMARY grain-fed feedlot, providing a comprehensive comparison of metabolomic PR:PROJECT_SUMMARY differences influenced by distinct feed types and finishing systems. PR:INSTITUTE Utah State University PR:DEPARTMENT Department of Nutrition, Dietetics and Food Sciences PR:LABORATORY Center for Human Nutrition Studies PR:LAST_NAME Van Vliet PR:FIRST_NAME Stephan PR:ADDRESS 8700, Old Main Hill Logan, Utah 84322 PR:EMAIL stephan.vanvliet@usu.edu PR:PHONE 435-797-5369 PR:FUNDING_SOURCE U.S. Department of Agriculture, under award number 2020-38640-31521 and PR:FUNDING_SOURCE USDA-NIFA-AFRI Post-Doctoral Fellowship (2021-67034-35118) #STUDY ST:STUDY_TITLE Improved Soil Health and Pasture Phytochemical Richness Underlies Improved Beef ST:STUDY_TITLE Nutrient Density in Southern US Grass-Finished Beef Systems ST:STUDY_SUMMARY With growing concerns about beef production's impact on health and environment, ST:STUDY_SUMMARY there is increasing interest in practices that may improve the ST:STUDY_SUMMARY soil-plant-animal-human health continuum. We compared three Southern US ST:STUDY_SUMMARY grass-fed beef systems to grain-fed control, examining effects on soil health in ST:STUDY_SUMMARY terms of physicochemical properties whereas feed and beef samples were tested ST:STUDY_SUMMARY for metabolomic profile using orbitrap mass spectrometer. Pasturelands displayed ST:STUDY_SUMMARY healthier soils compared to paired feedcrop lands, showing 1.4-fold more organic ST:STUDY_SUMMARY matter and 1.7 to 3.0-fold higher potassium, phosphorus, calcium, and zinc ST:STUDY_SUMMARY levels (all, p<0.05). Of 784 compounds analyzed, 165 differed between grass-fed ST:STUDY_SUMMARY and grain-fed beef (all, p<0.05). Grass-fed beef had 3.1-fold higher ST:STUDY_SUMMARY phytochemical antioxidants, tied to 118.2-fold higher precursor levels in ST:STUDY_SUMMARY pasture samples compared to total mixed rations (p<0.05). This resulted in ST:STUDY_SUMMARY reduced oxidative stress in grass-fed animals, with 0.35- and 0.37-fold lower ST:STUDY_SUMMARY levels of homocysteine and 4-hydroxynonenal glutathione, respectively (both, ST:STUDY_SUMMARY p<0.05). Findings highlight potential linked benefits across the ST:STUDY_SUMMARY soil-plant-animal-human nutrition continuum in beef production. ST:INSTITUTE Utah State University ST:DEPARTMENT Department of Nutrition, Dietetics and Food Sciences ST:LABORATORY Center for Human Nutrition Studies ST:LAST_NAME Van Vliet ST:FIRST_NAME Stephan ST:ADDRESS 8700, Old Main Hill Logan, Utah 84322 ST:EMAIL stephan.vanvliet@usu.edu ST:PHONE 435-797-5369 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 16 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Bos taurus SU:TAXONOMY_ID 9913 #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 - BLP #1 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - BLP #2 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - BLP #3 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SBR #1 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SBR #2 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SBR #3 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SBR #4 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SBR #5 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SPH #1 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SPH #2 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SPH #3 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SPH #4 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - SPH #5 Sample source:Beef Feed | Feed:Grass SUBJECT_SAMPLE_FACTORS - Midwest TMR #1 Sample source:Beef Feed | Feed:Grain SUBJECT_SAMPLE_FACTORS - Midwest TMR #2 Sample source:Beef Feed | Feed:Grain SUBJECT_SAMPLE_FACTORS - Midwest TMR #3 Sample source:Beef Feed | Feed:Grain SUBJECT_SAMPLE_FACTORS - Midwest TMR #4 Sample source:Beef Feed | Feed:Grain SUBJECT_SAMPLE_FACTORS - BLP Ribeye #1 Sample source:Bovine Meat | Feed:Grass SUBJECT_SAMPLE_FACTORS - BLP Ribeye #2 Sample source:Bovine Meat | Feed:Grass SUBJECT_SAMPLE_FACTORS - BLP Ribeye #3 Sample source:Bovine Meat | Feed:Grass SUBJECT_SAMPLE_FACTORS - SBP Ribeye #1 Sample source:Bovine Meat | Feed:Grass SUBJECT_SAMPLE_FACTORS - SBP Ribeye #2 Sample source:Bovine Meat | Feed:Grass SUBJECT_SAMPLE_FACTORS - SBP Ribeye #3 Sample source:Bovine Meat | Feed:Grass SUBJECT_SAMPLE_FACTORS - SPH Ribeye #1 Sample source:Bovine Meat | Feed:Grass SUBJECT_SAMPLE_FACTORS - SPH Ribeye #2 Sample source:Bovine Meat | Feed:Grass SUBJECT_SAMPLE_FACTORS - MWF Ribeye #1 Sample source:Bovine Meat | Feed:Grain SUBJECT_SAMPLE_FACTORS - MWF Ribeye #2 Sample source:Bovine Meat | Feed:Grain SUBJECT_SAMPLE_FACTORS - MWF Ribeye #3 Sample source:Bovine Meat | Feed:Grain SUBJECT_SAMPLE_FACTORS - MWF Ribeye #4 Sample source:Bovine Meat | Feed:Grain SUBJECT_SAMPLE_FACTORS - MWF Ribeye #5 Sample source:Bovine Meat | Feed:Grain SUBJECT_SAMPLE_FACTORS - MWF Ribeye #6 Sample source:Bovine Meat | Feed:Grain SUBJECT_SAMPLE_FACTORS - MWF Ribeye #7 Sample source:Bovine Meat | Feed:Grain SUBJECT_SAMPLE_FACTORS - MWF Ribeye #8 Sample source:Bovine Meat | Feed:Grain #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 8 individual animals (n=8) per group for both the grass-fed and CO:COLLECTION_SUMMARY 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. Thereafter ~2 CO:COLLECTION_SUMMARY grams sample was obtained (n = 8 pasture-finished beef; n = 8 for grain-finished CO:COLLECTION_SUMMARY beef), immediately frozen in liquid nitrogen, and stored at -80 degrees °C CO:COLLECTION_SUMMARY until further analysis. CO:SAMPLE_TYPE Beef Feed (Pasture forages & total mixed rations) and Beef Muscle CO:COLLECTION_METHOD Shipment on dry ice CO:COLLECTION_LOCATION Surry and Buncombe County NC & Perry County, AL CO:STORAGE_CONDITIONS -20℃ #TREATMENT TR:TREATMENT_SUMMARY All analyzed samples (grass-fed and grain-fed) were collected from cattle TR:TREATMENT_SUMMARY harvested in the fall of 2021 and were of a Black Angus genetic background. The TR:TREATMENT_SUMMARY grass-fed cattle were between 25-27 months old, while the grain-fed cattle TR:TREATMENT_SUMMARY ranged from 18-22 months of age at the time of slaughter. The grass-fed beef TR:TREATMENT_SUMMARY samples were sourced from three different farms in the Southern United States, TR:TREATMENT_SUMMARY specifically in Surry County, North Carolina; Buncombe County, North Carolina; TR:TREATMENT_SUMMARY and Perry County, Alabama. These farms practiced adaptive rotational grazing, TR:TREATMENT_SUMMARY where cattle were moved to new paddocks every 1-7 days. During the grazing TR:TREATMENT_SUMMARY season, the animals had access to diverse pasture species and rotated through TR:TREATMENT_SUMMARY various landscapes typical of their respective regions. The grain-fed beef TR:TREATMENT_SUMMARY samples, on the other hand, were obtained from a commercial feedlot in the TR:TREATMENT_SUMMARY Midwest. All meat samples were collected from the longissimus dorsi muscle and TR:TREATMENT_SUMMARY shipped to the Center for Human Nutrition Studies at Utah State University for TR:TREATMENT_SUMMARY analysis. #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. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY High pH (LC/MS Neg) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 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 AU MS_METABOLITE_DATA_START Samples BLP #1 BLP #2 BLP #3 SBR #1 SBR #2 SBR #3 SBR #4 SBR #5 SPH #1 SPH #2 SPH #3 SPH #4 SPH #5 Midwest TMR #1 Midwest TMR #2 Midwest TMR #3 Midwest TMR #4 BLP Ribeye #1 BLP Ribeye #2 BLP Ribeye #3 SBP Ribeye #1 SBP Ribeye #2 SBP Ribeye #3 SPH Ribeye #1 SPH Ribeye #2 MWF Ribeye #1 MWF Ribeye #2 MWF Ribeye #3 MWF Ribeye #4 MWF Ribeye #5 MWF Ribeye #6 MWF Ribeye #7 MWF Ribeye #8 Factors Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grass Sample source:Beef Feed | Feed:Grain Sample source:Beef Feed | Feed:Grain Sample source:Beef Feed | Feed:Grain Sample source:Beef Feed | Feed:Grain Sample source:Bovine Meat | Feed:Grass Sample source:Bovine Meat | Feed:Grass Sample source:Bovine Meat | Feed:Grass Sample source:Bovine Meat | Feed:Grass Sample source:Bovine Meat | Feed:Grass Sample source:Bovine Meat | Feed:Grass Sample source:Bovine Meat | Feed:Grass Sample source:Bovine Meat | Feed:Grass Sample source:Bovine Meat | Feed:Grain Sample source:Bovine Meat | Feed:Grain Sample source:Bovine Meat | Feed:Grain Sample source:Bovine Meat | Feed:Grain Sample source:Bovine Meat | Feed:Grain Sample source:Bovine Meat | Feed:Grain Sample source:Bovine Meat | Feed:Grain Sample source:Bovine Meat | Feed:Grain (14 or 15)-methylpalmitate (a17:0 or i17:0) 0.967948168 1.247562572 2.880872052 1.168266578 0.924651854 3.89475357 1.527621939 1.680271447 0.876008271 1.553385528 0.860155236 1.095180812 1.325591094 1.899584604 0.962753073 1.358414388 0.881790873 1.432026158 0.951516361 0.939434692 1.003794498 1.414838434 1.722838821 2.577271586 1.137537847 0.890977807 0.85864193 0.708217857 0.719969205 0.847888292 0.743824284 0.653131625 0.605534359 (16 or 17)-methylstearate (a19:0 or i19:0) 0.214655719 0.214655719 1.014141597 0.214655719 0.214655719 2.286904777 0.49250832 0.714759321 0.214655719 0.512613476 0.214655719 0.826389878 0.214655719 1.457096051 0.214655719 0.214655719 0.214655719 1.429095206 0.667466193 0.693016509 0.969287555 1.48904854 1.621352445 2.699999924 1.696524725 0.970918102 0.727799988 0.756894839 0.786056233 1.097355593 1.053543151 0.506771469 0.455728744 10-nonadecenoate (19:1n9) 0.252219862 0.318630364 1.046721548 0.252219862 0.566837116 0.924971902 0.324873634 0.648234996 1.263079385 2.585575752 0.252219862 0.252219862 0.252219862 0.851450192 0.252219862 0.252219862 0.252219862 1.279846017 0.948644704 1.032450674 1.315852364 1.761447723 1.951907796 3.389168403 2.222675408 0.833983672 0.574916788 0.652066077 0.564785003 0.864402479 0.841613165 0.368920845 0.359226072 12,13-DiHOME 0.04830751 0.046385417 0.056327909 0.083101964 4.936506029 0.027527526 0.064714037 0.060322609 6.383275909 5.530937577 0.034268777 0.027527526 5.732576208 0.129300923 0.027527526 0.027527526 0.045156141 0.084711804 0.475129326 0.084711804 0.232537114 0.084711804 1.584789743 0.084711804 0.084711804 1.279098574 0.537037383 0.491585767 0.715661884 0.661882286 1.099588693 2.309486251 0.968797607 13-HODE + 9-HODE 0.195173448 0.19153947 0.192573821 0.274379825 4.697967294 0.250329525 1.314063228 0.252470974 6.039101908 6.632186231 0.133698105 0.079545623 5.072521592 0.207853878 0.022643581 0.241810599 0.078256702 0.848267232 0.323887784 0.790656764 0.939181923 1.867221302 2.874129745 1.38543153 0.206457805 1.071348709 0.71633823 1.171271645 0.969477306 1.054358506 1.308640297 3.058553592 1.098916772 1-linolenoylglycerol (18:3) 1.083795238 2.092756144 3.83933065 7.799207678 0.0579611 6.027117037 6.117602802 4.51926316 0.088933479 0.241030858 4.890255857 0.907557607 0.139463111 4.069465757 0.519271927 1.344061892 0.621397041 1.850236688 0.890653841 0.099723027 0.419384356 0.099723027 0.524439997 1.306532698 1.267038459 0.099723027 0.099723027 0.099723027 0.099723027 0.099723027 0.099723027 0.099723027 0.099723027 1-linolenoyl-GPG (18:3)* 2.255750969 5.554247246 8.14371419 5.292627354 0.044702549 5.410320373 3.25656532 6.727175646 0.044702549 0.044702549 0.999763251 5.623166521 0.044702549 9.216749995 1.612387985 1.705398615 1.413732251 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 0.154018894 1-linolenoyl-GPI (18:3)* 1.209864332 2.844321749 1.544210771 3.418474953 0.039398024 5.122029876 1.691088153 3.383961911 0.033399473 0.087034721 2.377555918 0.655155827 0.033399473 5.764001444 0.453387861 0.984694118 0.44453126 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 0.113365648 1-linoleoylglycerol (18:2) 0.524477715 1.698670251 0.932394388 3.267867295 0.855471376 2.10848653 3.827486993 1.473214708 1.333077484 2.397002909 1.008628672 0.26209384 2.204725801 1.264930752 0.380922339 0.621337094 0.632832015 2.335078178 1.308406591 0.342218917 0.25978237 0.087458596 0.482643418 0.971330457 1.977560773 0.368492694 0.551725114 0.128996624 0.356490582 0.146576076 0.083254536 0.189908933 0.116224453 1-linoleoyl-GPC (18:2) 0.30133351 0.387268213 0.487380687 0.905934435 0.059703721 0.777237699 1.259114591 0.560106572 0.094050906 0.28190743 0.178208857 0.249923541 0.046660433 1.375162103 0.150219699 0.185142685 0.530887692 1.00218464 1.036342191 0.670741162 0.700380463 0.465195811 0.285633259 0.412958242 0.50529847 2.079923091 1.033983318 1.861345102 1.008337035 0.984246061 0.953457326 0.99781536 0.645052669 1-linoleoyl-GPE (18:2)* 0.447455008 0.526149116 1.291494278 0.997892354 0.064799443 1.005294226 1.147594159 0.933434566 0.094375902 0.288030956 0.207619129 0.442433926 0.062867047 2.492389596 0.345046244 0.417437501 0.685520249 0.85277696 1.205176917 0.733624357 0.759003549 0.705058654 0.399254244 0.64725969 0.562298453 2.000117885 0.937352351 1.763850268 1.051715818 1.770577397 1.776958581 1.416945547 0.722954139 1-linoleoyl-GPI (18:2)* 0.377277329 0.788057069 0.248714431 0.663882258 0.142753454 1.047982058 0.518664051 0.548411896 0.16749208 0.488560388 0.228835385 0.060943934 0.18356002 0.964849359 0.064137104 0.173197351 0.180722668 0.493754926 0.548269768 0.200943329 0.200943329 0.564468751 0.200943329 0.200943329 0.284980775 1.582327514 0.391335706 0.807229002 0.344367492 0.970291118 0.569768108 0.200943329 0.200943329 1-linoleoyl-GPS (18:2)* 2.015715481 1.081287456 0.717124146 2.602423037 0.149502081 3.099611887 1.610140361 1.016757376 0.149502081 0.149502081 0.483267899 0.230592953 0.149502081 2.068402784 0.149502081 1.490488146 1.103102656 0.989281407 0.880220329 0.375015667 0.564528862 0.263066999 0.263066999 0.518877583 0.388187247 1.669584099 0.677483466 0.922915653 0.733552209 1.175236387 0.263066999 0.332922603 0.263066999 1-myristoylglycerol (14:0) 0.889595554 1.012053241 2.85132552 4.41099992 1.994297572 1.965510175 1.999235395 1.331220983 0.247057798 0.89483616 0.776183151 2.482095998 0.247057798 1.400469774 0.563394971 2.467700006 0.663893188 1.884150883 0.989657358 0.325144122 0.184805553 0.184898137 0.184805553 1.796783638 1.102148768 0.184805553 0.184805553 0.184805553 0.43044074 0.184805553 0.79376129 0.184805553 0.324069121 1-oleoylglycerol (18:1) 0.278380242 0.65785497 0.781887619 2.348524394 1.175159019 1.301718336 7.246563629 0.74763275 1.233689837 2.816241476 1.841418393 0.231648214 2.719790496 1.465860069 0.283229171 0.792028642 0.38835191 2.477687047 1.695623142 0.768095592 0.308291717 0.521978678 0.273999294 1.202941926 4.755233775 0.242546477 0.464288387 0.195203778 0.46118787 0.387031054 0.392050062 0.26464047 0.210171449 1-oleoyl-GPC (18:1) 0.220726014 0.128656704 0.481578245 0.728867898 0.101408011 0.381920305 0.693311205 0.310187376 0.131129887 0.556711489 0.233632239 0.09160824 0.143213797 0.948067825 0.077887811 0.090264959 0.241421769 0.942173023 1.503237998 0.740794343 0.96347726 0.906892276 0.575496356 1.168322617 1.080237394 0.963198412 0.995256845 0.900901526 0.786361594 1.365980916 1.263124716 0.939326408 0.56331132 1-oleoyl-GPI (18:1) 0.061262273 0.107664673 0.134050679 0.316378856 0.347287979 0.149413509 0.064967824 0.141129733 0.422234004 1.297360004 0.181545491 0.035599658 0.293604227 0.408671631 0.035599658 0.035599658 0.037265482 0.476309203 0.76441029 0.48727926 1.052953649 1.340762551 0.773083957 1.118924646 0.758315497 1.526348994 0.820182781 0.792266575 0.745762963 2.999262405 1.948082409 0.451306286 0.318047178 1-oleoyl-GPS (18:1) 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.278369753 0.952815189 0.971217796 0.369113334 1.026539055 1.010299093 0.803618313 1.695992886 0.565092498 0.895838098 1.568219368 0.632352215 0.411652667 0.934412582 1.308012215 0.201764513 0.312342993 1-palmitoleoylglycerol (16:1)* 0.103615425 0.103615425 0.103615425 0.18304131 0.103615425 0.103615425 0.103615425 0.138010115 0.103615425 0.103615425 0.103615425 0.103615425 0.103615425 0.103615425 0.103615425 0.103615425 0.103615425 4.556133131 1.390089622 0.386494457 0.314882306 0.13748606 0.40166482 0.438278127 2.704675073 0.13748606 0.635701712 0.13748606 1.08911515 0.250908984 0.546523614 0.30562973 0.217406575 1-palmitoyl-GPG (16:0)* 1.655854552 3.785693761 4.48327584 3.89669761 0.154211928 3.780493115 2.854672624 3.224041465 0.181995933 0.37478047 1.086940549 1.251734085 0.16690029 4.546073051 0.664419871 0.946375295 1.339536962 0.442631535 0.86693373 0.361172857 1.128483935 1.864900199 1.507585898 1.037323744 0.772499757 0.524746887 0.823288904 0.375789836 0.489257755 1.219857425 0.928047511 0.396800993 0.349875196 1-palmitoyl-GPI (16:0) 0.779094434 3.00247946 0.985730315 1.616549969 0.368945871 0.873969592 1.620794382 1.395938563 0.532372813 1.544049637 1.792083463 0.429777053 0.527797578 1.254536866 0.311115962 0.569367755 0.377420202 0.238694322 0.791314907 0.444222082 1.900823335 2.505714771 1.102132414 1.597296838 0.797585855 1.071122553 1.076286006 0.718283383 0.871013261 2.273539127 1.774906494 0.473121387 0.298727352 1-palmityl-GPE (O-16:0)* 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.169488562 0.552808837 1.073840081 0.599026886 1.132832452 1.110339682 0.669198743 0.97973004 1.238209876 1.297467891 1.893596138 1.202426145 1.165614999 1.9931255 1.791179857 1.342577464 1.045662346 1-pentadecanoylglycerol (15:0) 0.331888109 0.544490173 0.457634869 1 0.331888109 1.793707038 0.724908481 0.766846892 0.331888109 0.331888109 0.366397429 0.331888109 0.331888109 0.475735634 0.331888109 0.331888109 0.331888109 1.861365878 0.043758421 1.424586475 1.869552875 2.417450528 2.865836122 3.603010811 0.118375686 1.059470479 0.00766794 1.072442197 0.00766794 1.761900981 1.517854843 0.00766794 0.00766794 1-stearoyl-GPG (18:0) 2.287436826 3.102320029 1.816976402 2.514107207 0.29701938 1.409264197 1.968880576 2.028715826 0.29701938 0.29701938 0.742894664 0.516845079 0.29701938 1.133710056 0.29701938 0.494424768 0.467579291 0.804413359 0.918919071 0.26814155 1.050128709 0.973268452 0.998308344 1.334959129 0.652085309 0.776893375 1.488433139 0.608918921 0.656714312 1.311415195 0.998458881 0.527689337 0.49908549 1-stearoyl-GPI (18:0) 0.356380731 2.264222797 0.356380731 1.01689024 0.356380731 0.356380731 0.978551248 0.702362354 0.356380731 0.948977896 0.758413068 0.356380731 0.768479783 0.356380731 0.356380731 0.356380731 0.356380731 0.674533469 1.378557396 0.686092235 1.064640015 1.245873592 0.90841211 1.167393149 1.137019616 1.282386556 1.519626687 0.94329705 1.069479907 2.018407114 1.47777523 0.817811142 0.600801623 2'-deoxyguanosine 0.152503532 0.152503532 0.746915712 0.506137184 4.737862188 0.152503532 0.458829069 0.787323811 3.717959504 3.977064825 0.152503532 0.152503532 0.152503532 1.254346256 1 0.205763616 0.152503532 0.994584918 0.81159991 0.530785411 0.671326919 0.505920788 0.505920788 0.505920788 0.505920788 0.837735511 0.870154397 0.598165138 0.769210114 0.505920788 0.505920788 0.505920788 1.086435444 2-hydroxy-3-methylvalerate 0.153718846 0.153718846 0.153718846 0.153718846 6.032319691 0.153718846 0.153718846 0.153718846 5.637688462 7.612800515 0.153718846 0.153718846 12.59030584 0.153718846 0.153718846 0.153718846 0.153718846 0.536897639 0.713304737 0.536897639 0.536897639 0.536897639 0.536897639 0.708298829 0.729318061 0.536897639 0.80187582 0.876201465 0.536897639 0.536897639 1.126952816 1.419519321 1.158579364 2-hydroxybehenate 0.394562195 1.000792065 1.242270352 2.225406473 0.554125585 3.281815301 1.115581488 1.575326391 0.647017847 1.09953534 1.328920127 0.411178284 0.612072967 4.028573581 0.186202865 1.315434876 0.834517233 0.348646874 1.499387393 0.815423973 1.89484724 1.380551444 1.402281838 0.56386305 0.348646874 0.348646874 3.215745469 0.70584084 1.116973624 0.957019496 1.020426767 0.688972095 1.086441293 2-hydroxypalmitate 0.991170239 0.699033801 0.772364207 2.788513319 4.615347846 1.930973671 1.413573069 2.933170082 5.517941637 11.89750539 0.791910292 0.579181449 2.077379596 6.26509301 0.599589761 1.596338509 0.246563697 1.349006444 1.485228122 0.773294855 1.766937237 1.738095024 1.198661946 1.406905806 2.629166267 0.961126507 3.589981116 1.012089172 1.540434781 2.825567632 2.782353923 1.201617821 1.454145573 2-hydroxystearate 0.542462397 1.075047216 0.327030619 1.01468878 2.769783253 0.675172511 0.504432301 0.92414639 3.516980997 7.323342289 0.711555929 0.218315957 2.398889389 1.633498441 0.203733086 0.522759572 0.785439655 1.456788015 1.91905008 0.673206082 1.591769343 1.629269045 0.499526552 0.984238635 1.771778378 1.252256317 2.19095886 1.089967711 1.210247288 1.258286197 1.413885287 1.158859021 0.958047619 2-linoleoylglycerol (18:2) 2.357578204 5.920331319 3.044292732 11.71864942 0.72114063 8.483351454 13.52129266 5.528478905 0.763806904 1.928439965 2.8134844 0.577570406 1.59456563 5.273241416 0.65557759 1.777960356 1.4721316 2.10555155 1.217949769 0.391453182 0.285264312 0.582406835 0.564297767 0.693349941 2.080951254 0.351499234 0.694910304 0.231657132 0.373173511 0.260587961 0.175616833 0.180217921 0.171661793 2-methylcitrate/homocitrate 2.05632859 2.123809571 0.686711762 1.565322648 1.699395845 1.54744295 2.163061563 0.992122028 2.065663296 2.307516175 1.969859631 0.713819087 1.950572722 1.000607233 0.438435863 1.616202646 1.464040052 0.847744462 1.120211677 1.424497641 0.865381203 0.895052318 0.623460132 0.711510401 2.268038514 1.601322529 0.737602429 1.783889568 0.862276846 0.793004305 0.685445605 1.429045251 0.853155302 2-oleoylglycerol (18:1) 0.332327438 1 1.239229493 2.676249284 0.561807198 1.336934154 9.016948862 1.440051183 0.546117018 1.154812789 2.158778341 0.104992888 1.092795697 1.802745319 0.481767954 0.548515128 0.472517169 3.39972702 1.983579365 0.677053586 0.30015773 0.448982654 0.419738307 1.140077191 6.694161531 0.254872727 0.935842316 0.302535405 0.570845409 0.569959413 0.469667627 0.257326572 0.333884352 2-palmitoleoylglycerol (16:1)* 0.179313716 0.328797436 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 0.179313716 4.819754677 1.211740182 0.533472105 0.319210953 0.277346391 0.355052668 0.668012996 3.408096642 0.277346391 1.218083387 0.288026898 0.541353903 0.645311774 0.725424399 0.277346391 0.377018393 2-palmitoylglycerol (16:0) 3.142537345 0.9197852 0.869809111 1.269188915 0.166472769 1.515865337 1.471104898 1.266234433 0.51808863 1.351905993 1.032793298 0.918740297 0.445231881 1 0.521531763 0.422558028 3.140178561 1.01005134 4.277503596 0.311383965 0.311383965 1.274022882 0.311383965 0.311383965 0.852560136 0.391534887 0.311383965 0.311383965 0.413219368 0.311383965 0.311383965 0.311383965 0.311383965 2-palmitoyl-GPC (16:0)* 0.225929699 0.296211708 0.604016521 0.646209734 0.225929699 0.225929699 1.124319458 0.288469284 0.225929699 0.225929699 0.225929699 0.225929699 0.225929699 0.445364733 0.225929699 0.225929699 0.627982974 0.542707437 1.058660703 0.612064976 0.745355443 1.135876403 0.548229614 0.718040041 1.153356328 0.654000256 1.337747606 0.793674259 0.731680552 1.359901357 1.101128409 0.57990106 0.51810527 3-(4-hydroxyphenyl)lactate 0.405554591 0.248797823 0.246480273 2.53795198 23.96095513 0.9667511 0.844146826 0.083076234 18.58042925 25.21625172 1.532867174 0.083076234 42.1368798 0.260262168 0.083076234 1.107529738 0.322158334 0.961125864 1.217223642 1.724106575 0.856287548 0.756612303 0.629849726 0.52213348 1.263130264 2.589889974 2.263754435 2.311335587 2.07395985 3.079518113 2.597529583 2.940754476 2.988437526 3-hydroxydodecanedioate* 4.124737913 9.882040369 1.192789861 4.48407448 0.860528869 1.188571429 1.496279143 2.204756689 0.772836802 0.928893757 0.802215616 1.814576749 0.749097168 1 0.801295572 1.282910343 0.227907996 0.114391931 0.114391931 0.114391931 0.114391931 0.114391931 0.114391931 0.18110186 0.114391931 0.114391931 0.114391931 0.114391931 0.114391931 0.114391931 0.114391931 0.114391931 0.114391931 3-phosphoglycerate 0.295537351 0.295537351 2.091043042 0.400173529 0.295537351 4.345607601 0.295537351 0.835812773 0.295537351 0.295537351 0.793256996 4.630791373 0.295537351 2.131952514 1 2.960235411 1.788323216 1.440554256 1.345391263 6.178209858 9.769993903 17.16933672 9.562190692 2.11430894 13.64334844 0.179784125 0.513920812 0.259270284 0.787431054 0.31608414 0.793854063 0.23101649 0.132361486 4-ethylcatechol sulfate 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.121159242 0.296516492 0.296516492 0.296516492 0.296516492 0.296516492 0.296516492 0.296516492 1.036150204 0.296516492 0.296516492 0.296516492 0.296516492 0.296516492 0.296516492 0.296516492 0.296516492 4-hydroxyphenylpyruvate 0.303523653 0.303523653 0.303523653 1.109023618 0.387718136 0.928489527 0.303523653 0.303523653 0.303523653 0.357787384 0.303523653 0.303523653 0.303523653 0.303523653 0.303523653 0.303523653 0.303523653 0.487800303 0.697674803 0.487800303 0.487800303 0.714395256 0.487800303 0.487800303 0.487800303 0.487800303 1.138485726 0.487800303 0.773438146 1.006972831 0.487800303 1.229226314 1.220675769 5,6-dihydrouridine 0.103958606 0.069786281 0.069786281 0.069786281 3.05397189 0.069786281 0.069786281 0.069786281 3.542423596 2.928754666 0.069786281 0.069786281 0.272825467 0.069786281 0.069786281 0.22311314 0.069786281 0.749377506 0.804005972 1.065496766 0.601031809 0.51107328 0.442143625 0.897194568 1.352053476 0.740513704 0.765937798 0.731992975 0.654419602 0.888658735 0.906064843 1.244962866 1.241447984 5-methyluridine (ribothymidine) 0.175769907 0.175769907 0.175769907 0.175769907 0.729088886 0.175769907 0.175769907 0.175769907 0.40652141 0.625631301 0.175769907 0.175769907 0.175769907 0.175769907 0.175769907 0.175769907 0.175769907 0.245274216 0.245274216 0.407932234 0.245274216 0.245274216 0.245274216 0.245274216 0.245274216 0.383975898 0.245274216 0.48272412 0.245274216 0.245274216 0.245274216 0.595760706 0.431360205 5-oxoproline 0.207056981 0.326630032 0.265147654 0.266778848 12.59357352 0.67883899 0.284623783 0.326720455 12.82878278 12.39274995 0.412126582 0.498801884 20.60808801 0.222355139 0.198583716 0.327174519 0.343447569 0.875228486 1.468279024 1.672568881 0.956178806 0.908855601 0.574810724 1.036016149 0.719670783 1.48061737 0.598722376 1.661908093 0.615767935 0.925872806 1.001365807 1.914641759 1.111945032 9,10-DiHOME 0.192755973 0.03379037 0.065379076 0.144444179 9.466317263 0.064499926 0.182560291 0.154246665 10.21429192 10.28180266 0.048451805 0.03379037 10.3582099 0.036976193 0.03379037 0.03379037 0.060887655 2.046947898 0.540651622 0.069412653 1.100921501 0.069412653 0.069412653 0.069412653 0.069412653 0.782119756 0.221483638 0.576288809 0.49937434 0.069412653 0.069412653 1.123801327 0.540442052 aconitate [cis or trans] 17.11260882 28.71897866 5.729362536 12.5175462 3.551675543 6.225024474 2.743362283 2.173266681 3.869657949 3.5778707 6.347089262 1.808002445 0.316593161 2.740863189 0.499325659 1.883277317 27.06132789 1.956580073 1.765248374 1.453408418 3.216143123 2.668015467 2.486610137 1.881083871 5.703882816 1.850623892 1.558778865 1.536931596 1.556400702 1.938837572 2.084624966 1.901918318 1.79363977 adenosine 2'-monophosphate (2'-AMP) 0.843935071 0.160498847 2.082651273 1.148503423 0.160498847 1.843145974 0.771877279 1.704983752 0.160498847 0.160498847 0.169311389 0.910200776 0.160498847 0.280883927 0.291935891 1.14866009 0.160498847 0.835143122 0.668933198 0.377985293 0.846852342 1.194071939 0.933140184 0.64608175 1.316572025 0.692158345 0.944209391 0.740281691 0.905218034 1.354047112 1.25469056 0.93301347 1.056089138 alpha-hydroxyisocaproate 0.162798357 0.162798357 0.162798357 0.162798357 10.1455971 0.162798357 0.162798357 0.162798357 9.822927848 11.28837409 0.162798357 0.162798357 39.97228917 0.162798357 0.162798357 0.162798357 0.162798357 0.435949799 0.76506397 0.369216522 0.416883149 0.748726697 0.776074083 0.740840746 0.63197758 1.185890094 0.855104179 0.837382722 0.472250518 1.215674424 1.074209821 1.442768368 1.589214086 arachidate (20:0) 0.806399018 0.795755583 0.922871094 1.352354948 1.072546576 1.749528457 1.799883865 1.267529387 1.613997672 3.194934995 1.84430433 0.468483485 0.985364831 1.760677475 0.338158406 0.561211917 0.663302004 0.926209454 0.908029255 0.857263491 1.058309675 1.368594479 1.372284275 1.545175232 1.140183466 0.920299808 0.954632957 0.83390191 0.656366629 0.8437919 0.760960671 0.649361356 0.70379338 beta-citrylglutamate 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 0.144671787 1.113587931 0.854748722 2.331875315 0.727068815 0.733375396 0.95204418 1.381634635 1.293878448 0.339849283 0.302707378 0.338451286 0.367916971 0.585057316 0.369343324 0.554647346 0.486287298 chlorogenate 205.4789395 298.2681617 158.6355638 40.45884724 0.247326932 61.9023495 91.02116237 235.8718873 0.033886868 0.033886868 89.71948315 341.4354121 0.033886868 280.5342972 212.6647464 189.9211984 276.1025548 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 0.010929791 cis-urocanate 0.228797858 2.006634519 1.927869834 0.228797858 0.228797858 3.964205961 0.750198226 0.228797858 0.228797858 0.228797858 0.228797858 0.905089971 0.228797858 1 0.228797858 5.206062494 0.790381566 0.946147981 0.691127058 0.348708332 1.092260938 1.980853913 0.348708332 0.348708332 0.846455529 0.348708332 0.348708332 0.348708332 0.842843749 0.348708332 0.348708332 1.940139291 0.651229647 citrate 2.425951846 1.035266021 2.671039444 2.107876873 0.503065523 3.14144709 2.587468577 2.871477498 0.55329129 0.513749433 2.189720315 3.575481812 0.232427826 3.052701167 2.453966277 3.283761001 1.309152961 2.066049661 2.184978275 1.49054943 2.425237284 2.028671277 1.658154579 1.511279487 3.695994163 2.079485517 1.822188058 1.798908867 1.976621176 2.639658032 2.6961543 2.78173986 3.324164327 coniferyl aldehyde 1.234483313 1.305702842 1.723184364 0.741438278 0.431242253 1.008659276 0.431242253 1.498135014 0.431242253 0.431242253 0.431242253 0.951177524 0.431242253 1.989372446 0.431242253 0.431242253 4.944566864 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 0.702332508 cosmosiin (apigenin 7-O-glucoside) 46.11264479 70.74897201 1.292808242 64.32854099 0.110113722 2.694809818 41.70496658 1.521798332 0.079832922 0.079832922 3.052562336 0.511695709 0.079832922 1.740268916 0.079832922 3.379766059 50.12214646 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 0.981637546 deoxycholate 0.228813437 0.228813437 0.228813437 0.228813437 2.104464441 0.228813437 0.228813437 0.228813437 1.079711822 57.51952289 0.228813437 0.228813437 0.228813437 0.228813437 0.228813437 0.228813437 0.228813437 1.372163267 0.229941257 0.55511579 0.088805433 0.549690809 2.519581119 0.691680703 1.110350615 1.183598284 0.307676513 1.09635815 0.131580357 0.927085627 0.872121605 0.088805433 1.145956707 dihomo-linoleate (20:2n6) 0.444067436 0.442066858 0.691293753 3.38210601 1.035099419 3.102820703 1.671828235 1.051954012 2.013310065 3.767245667 0.335462009 0.338484353 1.571349452 1.122369861 0.157670467 1.069188375 0.296225801 0.776152877 0.649389075 0.92394776 0.913652523 0.971322928 1.061915683 1.879486259 0.555194752 1.020873165 0.777209487 0.899310251 0.417746446 1.008032898 0.862961946 0.655189236 0.764915579 dihomo-linolenate (20:3n3 or n6) 0.615664544 0.481713524 1.274891107 1.560220871 0.179043492 3.773813717 1.476177173 3.804996077 0.237516489 0.966589982 0.381534485 0.93654453 0.179043492 2.040088135 0.179043492 0.657399737 0.179043492 0.882361017 0.88411876 0.767440403 0.909316905 0.865722141 0.952841665 1.382287082 0.682513692 1.0043091 1.923859621 0.950321121 0.839920289 1.166328606 0.899661458 0.663653279 0.985257226 docosadienoate (22:2n6) 0.266956088 0.266956088 0.766496573 1.674619916 0.266956088 0.747547067 0.983054853 0.567119763 0.266956088 0.266956088 0.266956088 0.266956088 0.266956088 1 0.266956088 0.266956088 0.266956088 0.609783001 0.990431694 1.009230204 0.585469191 0.759150432 0.728188678 1.780028274 1.013997452 0.814392186 1.081269322 0.631036982 0.385665291 0.823943588 0.633676296 0.435313559 0.606110361 eicosenoate (20:1) 0.238717153 0.263555531 0.691585044 0.666282896 1.530381066 0.980691307 1.297506834 0.620916999 2.694164403 4.94649309 0.652241468 0.181703107 2.085662299 1.037600862 0.118236846 0.251594863 0.232177624 1.184370048 0.728349452 0.898516235 0.846060756 1.166237688 1.107898831 2.421817132 1.325145304 1.789588808 0.878061479 1.135664238 0.796151367 1.242591747 1.213079694 0.691876077 0.652712398 erucate (22:1n9) 0.184390749 0.366178294 1.255696873 1.017178739 0.438497157 1.090539572 1.84087099 0.786109139 0.82523973 1.500174521 2.032940675 0.24295768 0.646753475 1.75612071 0.176116893 0.357880366 0.176116893 0.654762098 0.992973586 0.842603036 0.795028695 0.90892467 1.067867884 1.493449367 1.658078403 0.897379842 1.396685988 0.750091607 0.602160294 1.016543957 0.658954834 0.372227724 0.511169328 flavin adenine dinucleotide (FAD) 0.955128383 0.219320907 1.820578349 1.134837079 0.219320907 1.829300814 0.549848607 1.198227729 0.219320907 0.219320907 0.693824828 3.464883284 0.219320907 1.78992935 1.190181209 0.917442151 0.918312546 0.863835697 0.934050347 1.362027709 1.269618103 1.248121487 1.240654782 0.951522636 1.413018305 1.083571867 1.071388413 1.299202828 1.105975929 1 0.799769982 0.843284009 0.891931026 flavin mononucleotide (FMN) 1 0.715968301 2.862010896 1.078246657 0.260673601 3.82282318 1.519415552 2.614076275 0.260673601 0.439524517 0.96094106 4.705715701 0.318811293 1.946181278 1.910866766 3.53230312 0.641228331 0.692665219 0.823331791 1.306608776 0.939962276 0.982967365 0.757507385 0.701932453 1.288202427 0.853425389 0.603053489 1.009544824 0.778376455 0.639937364 0.772725008 1.017075341 0.615623332 fructose 1,6-diphosphate/glucose 1,6-diphosphate/myo-inositol diphosphates 0.08137103 0.08137103 0.245961294 0.08137103 1.058041524 0.378256647 0.08137103 0.1287876 1.167271189 1.103721903 0.228195556 0.377870499 1.077991502 0.381655335 0.08137103 0.492812791 1.08322955 1.775985588 0.829257931 0.567813504 2.15642184 1.785856516 2.616741049 3.285017657 0.892016134 0.472700466 1.558995551 0.502872111 1.164508277 1.079007182 0.598044216 0.514528666 0.922533091 glycerol 1.362354298 1.49585539 0.965326822 0.978643741 79.81814233 1.021356259 1.297088504 1.957895849 94.87136235 87.8371637 1.097130797 1.035323905 57.05585921 0.943993659 0.811124592 1.243883691 0.675193638 0.659511023 0.628545997 1.056419637 0.836510536 0.74831955 0.826792143 0.662580435 0.950235704 1.105315972 1.109179075 1.266094338 0.808388842 1.040255463 0.959148216 1.002433354 1.192611804 guanosine 2'-monophosphate (2'-GMP)* 0.25079897 0.25079897 0.25079897 0.25079897 1 0.25079897 0.25079897 0.25079897 0.977473353 0.954825781 0.25079897 0.25079897 0.25079897 0.25079897 0.25079897 0.25079897 0.25079897 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.272627813 0.61520785 0.394097992 hexadecadienoate (16:2n6) 0.232247132 0.232247132 0.741535766 0.434478907 1.015371136 0.568168798 0.387893726 0.232247132 2.154664536 2.233027002 0.277676951 0.232247132 4.518767421 0.463704766 0.232247132 0.237147795 0.232247132 1.150549301 0.936465454 1.412305788 0.948196911 1.488391419 2.070227184 3.27168349 0.62346519 0.573981268 0.273432423 0.501636524 0.339664321 0.608509835 0.589697998 0.536494125 0.412882849 histidine 0.385236875 0.532417639 0.694531467 1.181771731 3.621298231 0.72604178 0.65999922 1.810879397 4.120213428 3.162853974 0.460229984 0.754534981 1.1297525 0.854371834 0.785310408 0.973407777 0.767618339 0.690613261 0.827299071 0.795405035 0.451261784 0.46440437 0.422931951 0.701089083 0.416118415 1.14347864 0.536107811 1.076727539 0.579015035 1.059339639 1.050838546 1.506962354 1.562503959 indolelactate 0.326578981 0.326578981 0.326578981 0.326578981 5.943190775 0.326578981 0.326578981 0.326578981 6.050738693 8.140086195 0.326578981 0.326578981 21.13564789 0.326578981 0.326578981 0.326578981 0.326578981 1.084659485 0.912644044 1.590407246 0.860175112 0.915509827 0.987696199 0.521173521 0.573717538 1.997626693 1.736493719 1.733721425 1.755277737 2.472075363 2.190830378 2.189658447 2.2542442 isoleucylglycine 0.204022802 0.204022802 0.280031424 0.894677384 33.24883458 0.204022802 0.204022802 0.333738037 22.42358235 32.77251302 0.204022802 0.204022802 49.38916518 0.204022802 0.204022802 0.483028399 0.204022802 0.266828508 0.302772332 0.271661167 0.386781748 0.458473844 0.384686012 0.472851062 0.380725148 1.542813203 0.786416825 1.527097518 0.80948083 1.435286354 1.362280722 2.743509548 3.175223412 linoleate (18:2n6) 0.2746048 0.438344583 0.255082372 0.846585672 3.203703632 1.078953555 1.307471665 0.457036369 7.413871077 11.02238338 0.158906949 0.180128786 7.275992432 0.467585992 0.091257435 0.271118537 0.176192596 0.789333672 0.79338205 0.611344401 0.577525073 0.676897307 0.878676284 1.007773283 0.49455465 1.0580378 1.234916361 0.97856545 0.563173852 1.056350858 0.771728787 0.579980946 0.825160149 linolenate [alpha or gamma; (18:3n3 or 6)] 1.443830224 1.435171969 1.688010053 2.893830369 0.78328991 8.421359163 2.853753294 2.81947104 1.662259389 1.934585578 0.963057184 3.071456087 2.463924219 3.663834255 0.248175431 1.572875802 0.267413384 1.098693104 1.403902489 0.991821875 1.440531594 1.577676154 2.382303245 1.881576454 0.82711628 0.238641802 0.438474174 0.218502469 0.239784341 0.401973667 0.28850177 0.139331859 0.179201133 linoleoyl ethanolamide 0.483833517 0.595283737 0.237642985 1.310063155 0.490040604 0.628174616 2.824996471 0.684590983 0.911412102 2.007743925 0.669406092 0.089024912 0.652224947 0.249660328 0.057032951 0.634442153 1.684089253 0.249055982 0.552775554 0.602292952 0.249055982 0.701610245 0.249055982 0.249055982 0.40041904 0.710621969 0.952959179 0.759701493 0.56102453 0.658241913 0.492009982 0.249055982 0.33883422 malate 3.68549214 1.231179838 4.727178536 2.72245111 0.134895342 4.290945484 3.627728292 4.044189981 0.085991653 0.088421995 1.98686823 9.458259099 0.021670494 7.25398661 4.817073775 3.534603001 2.468381636 1.217776608 0.903028406 2.78412382 1.452095652 2.383363501 1.754572696 2.437081823 1.334732313 1.081516992 0.139294984 0.840030476 0.210512013 0.4188932 0.492967259 1.180651261 0.858370105 margarate (17:0) 0.785938456 0.984171619 1.293779267 1.198953456 1.186932228 1.759464037 1.05760232 1.178925933 1.730117382 2.960093043 0.752739593 0.585749153 0.809347115 1.628607999 0.538542507 0.762582264 0.768223322 1.379793759 0.920138439 0.956541945 1.130280632 1.648452442 1.940728714 2.044717718 0.819577407 1.048868974 0.972710033 0.96570383 0.874109261 1.57365029 1.395606867 0.693383136 0.673510294 N6-carbamoylthreonyladenosine 0.320105265 1.565685594 0.320105265 1.558226642 0.320105265 0.946172847 1.203555111 0.320105265 0.320105265 0.320105265 0.320105265 0.925797963 0.320105265 0.320105265 0.320105265 1.640856326 0.320105265 0.50740276 0.50740276 0.980330084 0.50740276 0.50740276 0.590792395 0.50740276 0.50740276 1.002663836 0.6428144 0.931859859 0.574384712 0.900067561 0.99749059 1.249589808 1.092365602 N-acetylmethionine 0.484731833 0.150199571 1.702709533 0.904403034 34.37468195 0.691593767 0.860930041 1.337180521 24.44184042 31.54724114 0.194607244 0.679532937 31.0337904 0.851070901 0.324970835 0.82201967 0.346046132 0.563444756 0.582350626 0.477964403 0.70798883 0.642112643 0.651673703 0.423217236 1.540224227 0.508548079 0.615491709 0.439637685 0.53005857 0.536526551 0.457058947 0.740823608 0.895452172 N-acetylvaline 0.211537453 0.481629557 0.245849656 0.211537453 1.841728157 0.211537453 0.211537453 0.211537453 1.512193843 2.096820524 0.211537453 0.211537453 2.079964982 0.211537453 0.211537453 0.211537453 0.211537453 0.391792348 1.061730826 0.715828206 0.348593192 0.348593192 0.348593192 0.348593192 0.348593192 0.97562782 0.517902385 0.897423097 0.348593192 0.760250776 0.81830433 2.602008555 1.453579422 N-formylphenylalanine 0.248815836 0.248815836 0.248815836 0.248815836 19.16975292 0.248815836 0.248815836 0.248815836 15.54488638 20.07704745 0.248815836 0.248815836 1.06109657 0.248815836 0.248815836 0.248815836 0.248815836 0.247788175 0.247788175 0.577329807 0.366566475 0.247788175 0.247788175 0.247788175 0.345119115 1.304387539 0.75079215 1.525524058 0.902063662 1.008486187 0.977954323 2.036479631 1.348755041 nicotinamide adenine dinucleotide (NAD+) 1.987361883 1.53070942 4.020784285 1.624587757 0.168513035 3.352731037 1.936477215 1.954998676 0.168513035 0.18819961 3.100320166 6.015295732 0.168513035 5.81209889 2.884321514 0.884345586 3.911687249 0.936983896 1.132778071 1.213660976 2.200510298 2.347168227 2.258088736 1.363010378 1.513577623 0.895026183 3.186090874 1 2.666117343 1.393694445 1.276305492 0.205160248 0.376209413 nicotinamide adenine dinucleotide reduced (NADH) 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 0.284828389 2.208293651 3.435286852 1.485990894 1.356544774 0.94362106 0.830886031 2.077294375 4.252251471 1.162653268 2.7883013 1.07686155 2.098515154 1.742802989 1.179568657 0.542889664 1 N-lactoyl histidine 0.223855424 0.223855424 0.223855424 0.223855424 2.850559353 0.223855424 0.223855424 0.223855424 2.459997882 3.00162958 0.223855424 0.223855424 8.04467494 0.223855424 0.223855424 0.223855424 0.223855424 0.314360199 0.620186724 1.315182661 0.314360199 0.314360199 0.314360199 0.314360199 0.314360199 0.602790392 0.314360199 0.86605821 0.314360199 0.745809179 0.668717008 0.915386034 0.552156597 N-lactoyl leucine 0.199943393 0.199943393 0.199943393 0.199943393 17.77448919 0.199943393 0.199943393 0.199943393 17.50807321 18.44707936 0.199943393 0.199943393 29.4137622 0.199943393 0.199943393 0.199943393 0.199943393 0.730929046 0.773686783 0.981436763 0.929922931 0.630495972 0.502899847 0.607361567 0.318040738 1.385461428 0.781063112 1.276982696 0.685266227 1.665105544 1.499704567 1.319764217 1.486299874 N-lactoyl phenylalanine 0.056959704 0.056959704 0.056959704 0.056959704 5.205504011 0.056959704 0.056959704 0.056959704 4.867750796 4.8858582 0.056959704 0.056959704 8.404386978 0.056959704 0.056959704 0.056959704 0.056959704 0.677210971 0.784333899 0.999813992 0.817228661 0.559482705 0.463596282 0.575206643 0.385832035 1.27619413 1.099922884 1.205143594 0.969901648 1.465844843 1.32708125 1.449682043 1.537156952 N-lactoyl tyrosine 0.178844871 0.178844871 0.178844871 0.178844871 1.811767676 0.178844871 0.178844871 0.178844871 1.474544241 1.815074743 0.178844871 0.178844871 3.34546766 0.178844871 0.178844871 0.178844871 0.178844871 0.699862445 0.865577788 1.015676619 0.980742333 0.645688988 0.420228641 0.6073193 0.391938597 1.668610928 0.984323381 1.589656807 0.9072118 1.631283883 1.542312538 1.636709783 1.585123279 N-lactoyl valine 0.146085453 0.146085453 0.146085453 0.146085453 13.43588881 0.146085453 0.146085453 0.146085453 10.09458274 12.28393558 0.146085453 0.146085453 21.1490747 0.146085453 0.146085453 0.146085453 0.146085453 0.819270791 0.735277422 1.080183024 1.059513466 0.709339545 0.607440478 0.696450166 0.323880431 1.349890467 0.987251238 1.2964794 0.826510335 1.638380613 1.552080758 1.000233128 1.075750265 nonadecanoate (19:0) 0.741812122 0.838473161 0.855647423 1.018700961 1.427321843 1.371954623 0.862830027 1.01429753 2.180190886 3.667269319 0.493375956 0.534054523 1.061677048 1.478834084 0.343998544 0.49408613 0.658749865 1.696130388 1.034233697 1.113009612 1.253963594 1.933422741 2.321742164 2.297340405 1.763129902 0.779047505 0.552649555 0.720643986 0.513345 0.824875548 0.706462104 0.492567507 0.439177974 octadecenedioate (C18:1-DC) 0.219635548 0.219635548 0.27629932 0.219635548 2.81857726 0.541161579 0.791863533 0.556190165 3.326885128 1.906045263 0.525197055 0.733502667 0.720190909 0.549277748 0.219635548 0.219635548 0.219635548 1.02212555 0.109508499 0.226564527 1.002862514 1.181994489 1.163424795 1.180286885 0.109508499 0.986257951 0.385427129 0.109508499 0.662229275 0.109508499 0.400157686 0.997137486 0.515098029 oleate/vaccenate (18:1) 0.307763748 0.359620388 0.571749876 0.659253291 4.189702069 0.844115639 2.796898013 0.575725729 7.928650959 14.45830726 0.335400865 0.284909365 5.196682762 0.694893866 0.220315002 0.315576631 0.218670936 1.165220385 0.873408227 0.922700974 0.88056579 1.424244096 1.696290856 2.383963759 1.088475073 1.41447594 0.85240298 1.013364163 0.841078526 1.29278632 1.220890423 0.811694063 0.788109712 oleoyl ethanolamide 0.323845834 0.311558041 0.187020235 0.998362336 1.171315087 0.284006643 2.031715605 0.280706195 1.550712021 3.361842531 1.001637664 0.056946255 0.925257799 0.223307772 0.056946255 0.167401119 0.665235442 0.542691786 0.773269797 0.728719 0.934202711 0.975472913 0.98620626 0.80482663 0.782803251 1.866590931 2.795878244 1.670064076 1.320353257 2.98451675 1.98546142 1.056641978 1.528509603 O-sulfo-tyrosine 1.471272805 2.120248923 0.567618744 1.25492261 0.895005585 1.754459869 0.655284293 1.106845381 1.134184352 1.009829264 1.695931067 1.240455295 0.966374129 0.643136003 0.599712781 1.248550609 1.03691293 0.41774136 0.41774136 0.658093998 0.41774136 0.41774136 0.803096776 0.41774136 0.634349835 0.41774136 0.795815122 0.41774136 0.41774136 0.557112882 0.504325037 0.635129419 0.761712433 oxalate (ethanedioate) 7.06499065 4.542243487 9.423485879 3.327187535 0.386740187 15.19873958 3.556316861 3.165002768 0.329192133 0.359408426 3.483918463 5.224600565 0.333523682 2.315355573 1.827568892 11.22979304 68.1841015 0.120236608 0.621898708 0.120236608 0.120236608 0.786650595 0.120236608 0.120236608 0.120236608 0.120236608 0.939296595 0.728007986 0.120236608 0.749436129 0.936256144 0.120236608 0.433989267 palmitate (16:0) 0.874215772 0.916590775 0.988065111 1.157480727 1.787974417 1.758257438 1.310421212 1.046477154 2.876753703 4.322882502 0.614319438 0.670816771 1.198241944 1.172387813 0.554116474 0.689066313 0.663235261 1.05594388 1.001743556 0.8042241 0.846600864 1.090025659 1.14413167 1.538805065 0.627918986 0.903574499 1.075281499 0.811641738 0.77280299 1.216721343 1.036952301 0.663608172 0.765833807 pantothenate 0.725694182 0.492081465 1.474454222 0.903475252 1.447226848 1.36398764 1.215537521 1.219090161 0.995722829 1.700215863 0.56383205 0.682846157 1.151260743 1.027357995 0.17818842 1.154971492 1.505723974 0.598476852 0.486920823 0.745451369 0.691729266 0.530885942 0.45606339 0.615770169 1.208095536 1.649071986 1.228337791 1.54618268 1.198023562 1.34852577 1.427407295 1.286293287 1.007061753 pentadecanoate (15:0) 0.68496328 0.821349921 1.757099016 0.910196761 0.696899264 2.082542937 1.290033729 1.085381411 1.329172097 1.610011706 0.756116343 0.724668777 0.997406082 1.211934043 0.749937749 0.686755214 0.813127157 0.580891741 1.464208452 0.578491384 0.592690927 0.938705024 1.436283276 1.647496966 1.06148329 0.273986733 1.394021613 0.211789929 0.983612174 0.23877565 0.20242246 0.965152809 1.013468683 phenylacetylglutamate 0.200298815 0.200298815 0.200298815 0.200298815 0.200298815 0.200298815 1.72758372 0.200298815 0.200298815 0.200298815 0.200298815 0.200298815 0.200298815 0.200298815 0.200298815 0.200298815 0.200298815 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 0.185503766 pseudouridine 0.378109496 0.248074869 0.986653287 0.428076764 16.82762972 0.608931402 0.53932952 1.403932952 15.14363113 15.93763351 0.371838823 0.111028804 1.326367834 0.378660764 0.111028804 0.659247519 0.372532215 0.911975375 1.043477796 1.233013183 0.708245742 0.69003175 0.499142714 0.849267968 1.035593969 0.76669228 0.668327571 0.75972869 0.70341106 0.784126434 0.789273966 1.231062829 0.944163854 pyridoxate 0.604228593 0.27480952 0.07774632 0.245946934 10.5937287 0.351957218 0.470422768 0.319608119 10.09622527 11.91080973 0.439459242 0.208306329 9.168924149 0.433218397 0.068195281 0.977466179 0.6201795 0.988205098 2.171453577 1.916924747 0.319312818 0.273899664 0.534152267 0.655456188 1.762080452 0.668685638 1.853298205 0.897182244 1.69939915 2.372656471 1.801415265 1.227755948 0.764187258 pyroglutamylglycine 0.170171769 0.170171769 0.170171769 0.170171769 3.727451353 0.170171769 0.170171769 0.170171769 3.500597917 3.733840401 0.170171769 0.170171769 3.674564239 0.170171769 0.170171769 0.170171769 0.170171769 0.325122746 0.445293515 0.325122746 0.325122746 0.325122746 0.325122746 0.325122746 0.325122746 0.719669042 0.325122746 0.541357392 0.325122746 0.662284472 0.53769569 1.277698335 1.314707973 pyroglutamylvaline 0.103162058 0.103162058 0.103162058 0.103162058 63.46666295 0.289947009 0.103162058 0.103162058 48.17542076 60.62691753 0.103162058 0.103162058 15.33955393 0.103162058 0.103162058 0.3317689 0.103162058 0.519429506 0.586704551 0.57160199 0.403231492 0.410281828 0.194658178 0.461001837 0.370625015 1.011373305 0.463912088 1.132156687 0.460084763 0.64544498 0.560480483 2.15581772 1.691174093 riboflavin (vitamin B2) 2.453212479 2.373873543 0.977685924 2.079024209 2.136444225 1.217325318 0.62438847 1.646136039 2.324538489 2.603420722 0.730730899 0.801824012 1.153289062 0.805509804 0.501414519 1.34215965 0.359619951 0.265539615 0.579105513 0.845887471 0.340282478 0.339729408 0.475470935 0.53777798 0.477171419 1.099449406 0.541897112 1.000338446 0.622892969 0.910918591 0.846622146 1.274136963 0.999661554 S-adenosylhomocysteine (SAH) 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 0.197048461 1.453324823 1.288344054 1.160840399 1.433698957 0.847877103 0.809754953 0.867648761 1.497157975 1.100059236 2.65607 0.985180062 2.189923447 1.806312609 1.366817502 0.896925382 1.197784881 threonylphenylalanine 0.100736685 0.100736685 0.100736685 0.100736685 1.721765059 0.100736685 0.100736685 0.100736685 1.358817894 1.536986402 0.100736685 0.100736685 0.867990039 0.100736685 0.100736685 0.100736685 0.100736685 0.847678692 0.80582174 0.456553436 0.680706719 0.658997257 0.68671257 0.839566166 2.013026357 1.007823838 1.307580329 0.987309378 1.539184338 0.983804615 0.733925337 1.489668082 1.497479505 thymidine 0.231655887 0.07628296 0.514629429 8.870475927 6.761358765 1.385696384 0.677914645 0.834264638 5.449959788 5.993946082 0.092011776 0.07628296 0.216360991 0.567374528 0.31006505 4.071503866 0.07628296 1.058874782 0.84691413 1.276735909 0.680872168 0.78648287 0.69896973 1.098092405 0.838371698 1.130347988 0.953117478 1.087133638 0.860251802 0.955096087 0.962663251 0.823217615 1.060140135 thymine 0.07299472 0.07299472 0.07299472 0.07299472 4.152534826 0.07299472 0.07299472 0.07299472 4.1347656 4.442955283 0.07299472 0.07299472 4.642762865 0.07299472 0.07299472 0.07299472 0.07299472 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 0.165049066 tyrosol 0.852415495 0.403212614 0.672459027 0.403212614 24.35437086 0.422194214 0.403212614 3.392307245 27.01430212 31.31912507 31.59930813 0.403212614 31.04515002 0.403212614 0.403212614 0.403212614 0.403212614 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 0.229077393 3.089487264 2.769706407 tyrosylglycine 0.127082842 0.127082842 0.127082842 0.127082842 1.809039263 0.127082842 0.127082842 0.127082842 1.30281776 1.563355304 0.127082842 0.127082842 0.789050804 0.127082842 0.127082842 0.127082842 0.127082842 0.429762685 0.476074794 0.397884471 0.281598156 0.299710741 0.294269379 0.546667226 0.411285298 0.78556094 0.415106035 0.741652327 0.482620247 0.944209493 0.727337881 1.398037817 1.540402638 undecanedioate (C11-DC) 0.29631331 0.958980769 0.29631331 0.486759955 2.667237414 0.705145376 0.626758106 0.919533578 2.507819934 3.242634228 0.29631331 0.29631331 5.953829128 0.29631331 0.29631331 0.29631331 0.611580602 2.361439511 2.614158116 1.070518623 2.706639264 2.243503126 0.954862797 1.189247571 0.905082889 0.582463393 0.747976829 0.837279957 1.180241887 0.603823725 1.140132016 1.912045005 1.028128193 uridine 1.224768995 1.052020215 2.057012703 1.630395003 0.933494167 1.182318412 1.54411589 2.160200857 0.662340808 0.749680448 0.417267898 0.853628662 0.051961163 0.507347638 0.189583055 1.048712345 0.581916217 1.038052455 0.95218683 0.888123838 0.83235531 0.89550785 0.902030495 0.920466016 0.708237619 1.168395876 0.947938446 1.080018323 0.918120873 1.181445014 1.207334562 1.055288459 1.180624682 X-22776 2.108714222 1.264212684 4.196388677 5.84396273 0.240452598 4.329789471 3.678594896 7.426899624 0.240452598 0.240452598 1.859213604 4.501471864 0.240452598 1.481043183 1.075577575 5.539484059 1.259862801 1.429884154 1.105380825 1.74269015 1.59602925 1.59693348 1.4819285 0.846487917 0.882594223 1.283537768 0.885540179 1.470013629 1.642671804 0.64219741 0.92782146 1.236622635 0.564480788 xanthosine 0.992863358 0.735958877 0.509977406 0.66525055 0.262359333 1.319510965 18.65120394 3.075373467 0.262359333 0.262359333 0.262359333 0.262359333 0.262359333 0.262359333 0.262359333 1.42699932 0.446120548 1.119867183 1.286044524 1.803360989 1.059776308 1.139095794 0.951836374 1.033840262 2.30701792 1.130275686 1.196038962 1.133385889 1.175300535 1.145789197 1.090599233 0.927387695 0.906748 (12 or 13)-methylmyristate (a15:0 or i15:0) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.305923038 1.088807402 1.300526712 1.3324492 2.110335593 3.228958662 3.703795545 1.411786909 0.615959158 0.370634133 0.476132346 0.482331011 0.536799889 0.455073013 0.65697837 0.559713298 1,5-anhydroglucitol (1,5-AG) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.363739394 0.363739394 0.363739394 0.363739394 0.363739394 1.053515404 2.761074178 1.555898292 0.363739394 0.363739394 0.363739394 0.418527598 0.363739394 0.363739394 0.363739394 1.700924633 10-heptadecenoate (17:1n7) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.877782393 0.787249849 0.696069316 0.863591697 1.301802666 1.466279688 2.298053511 0.964582964 0.671695895 1.013584472 0.546945813 0.765952327 1.601381045 1.409140442 0.479483774 0.589098342 15-HETE NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.857002888 0.095360422 0.911159336 1.485247329 2.850324341 2.539286155 0.285727224 0.247541417 0.727876874 0.993007404 0.095360422 1.229065439 0.372237807 1.208225269 2.492991525 1.113151843 1-arachidonoyl-GPI (20:4)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.079477376 1.003124113 0.469782524 0.810269612 0.937706565 0.16303797 1.03985638 0.484125165 1.507702253 1.014424323 0.792594701 0.971651108 1.033513297 0.695732252 0.3981835 0.433222404 1-arachidonylglycerol (20:4) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.721735004 0.938006095 0.057957071 0.057957071 0.404148426 0.716130409 0.65021889 0.740328765 0.057957071 0.454837764 0.057957071 0.215654716 0.057957071 0.057957071 0.057957071 0.203087594 1-dihomo-linolenoyl-GPC (20:3n3 or 6)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.27199354 1.088863568 0.767035779 0.996621569 0.731028685 0.370442972 0.65188889 0.750195987 1.783916133 1.638222507 1.483404685 1.483984351 0.835241583 0.625005992 0.892933763 0.784186791 1-dihomo-linolenoyl-GPE (20:3n3 or 6)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.850808531 1.06470007 0.716749046 0.778810365 0.757227388 0.416975675 0.886215424 0.814495344 1.324838292 1.344285364 1.237449321 1.318962737 1.166098907 1.159371781 1.107310409 0.83268265 1-dihomo-linolenylglycerol (20:3) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.466494311 1.2916345 0.395829172 0.421812755 0.349110016 0.73278963 1.287860881 1.345862229 0.198046688 0.540917603 0.111424863 0.361857579 0.111424863 0.111424863 0.122757319 0.133735354 1-dihomo-linoleoylglycerol (20:2) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.923641373 0.609771403 0.307721573 0.307721573 0.307721573 0.493157394 0.91033005 0.782927923 0.307721573 0.602918958 0.307721573 0.307721573 0.307721573 0.307721573 0.307721573 0.307721573 1-docosahexaenoylglycerol (22:6) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 0.172524814 1-docosahexaenoyl-GPC (22:6)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 0.042150224 1-docosahexaenoyl-GPE (22:6)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.338905119 0.513339067 0.338905119 0.338905119 0.338905119 0.338905119 0.338905119 0.479948711 0.338905119 0.338905119 0.338905119 0.481910841 0.338905119 0.338905119 0.338905119 0.338905119 1-eicosapentaenoylglycerol (20:5)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 0.303940435 1-eicosapentaenoyl-GPC (20:5)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.306928769 0.81974132 0.306928769 1 0.306928769 0.306928769 0.306928769 0.781463151 0.306928769 0.347862181 0.306928769 0.306928769 0.306928769 0.306928769 0.306928769 0.306928769 1-eicosapentaenoyl-GPE (20:5)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.894696591 1.382222825 0.760209414 1.765069338 1.588681208 1.028532831 1.646721761 1.570958167 0.219382658 0.625565407 0.124145456 0.740276215 0.690719034 0.753002484 0.091039719 0.084552149 1-eicosenoyl-GPE (20:1)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.325126709 1.750958776 0.325126709 0.325126709 0.325126709 0.325126709 0.592741875 0.575962662 0.466027984 3.980373284 0.325126709 0.325126709 0.325126709 0.964872439 0.325126709 0.325126709 1-margaroyl-GPE (17:0)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.655602269 1.012857994 0.651455081 1.052849552 1.261064635 1.045215474 1.432167519 1.321986087 0.27469274 0.45009113 0.23597757 0.357202958 0.592942364 0.532484405 0.279448886 0.258135363 1-meadoylglycerol (20:3n9)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.25724885 0.519032189 0.25724885 0.25724885 0.25724885 0.25724885 1.489122478 0.25724885 0.25724885 0.488791966 0.25724885 0.25724885 0.25724885 0.25724885 0.25724885 0.25724885 1-methyl-beta-carboline-3-carboxylic acid NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.212682263 0.212682263 0.212682263 0.617452687 0.683879298 0.778457019 0.212682263 0.212682263 0.212682263 0.212682263 0.212682263 0.212682263 0.212682263 0.212682263 0.212682263 0.212682263 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.81690713 1 1.49946322 1.259497022 1.288784193 0.629186343 0.805910387 0.889274549 1.937903945 1.594219456 1.969904032 1.546859472 1.620655888 1.710537578 1.903520989 1.403520989 2,4-di-tert-butylphenol NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.675107657 1.051957924 0.94057038 1.192618388 1.169373169 1.455417432 0.760574994 1.078287241 1.064894544 1.239681315 1.006046161 0.897364005 1.299835927 0.915235635 0.556895743 0.795437634 2,8-quinolinediol sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.403011026 0.236914584 0.236914584 0.236914584 0.236914584 0.236914584 0.236914584 0.236914584 2.128718395 0.236914584 1.940617851 0.236914584 1.402376349 1.701040575 0.774028428 0.841752889 2-arachidonoylglycerol (20:4) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.906510499 1.039200158 0.166095877 0.166095877 0.214172348 0.756950924 0.58247642 1.195496543 0.166095877 0.633866058 0.166095877 0.281582007 0.166095877 0.166095877 0.166095877 0.224829392 2-arachidonoyl-GPI (20:4)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.627072954 1.152721413 0.618187734 0.602257008 0.377141466 1.487792921 0.73588142 1.135945619 0.753190021 2.055552826 0.633154384 0.984839006 1 0.540125974 0.386658849 0.663977517 2'-deoxyinosine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.934232486 0.626521119 0.874346088 0.610097941 0.416652252 0.406516912 0.930796382 0.542507188 0.85356116 0.684855426 0.796877118 0.621364624 0.619036488 0.738617611 0.540805498 0.903648816 2'-deoxyuridine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.879155461 0.658213755 0.9763326 0.524928065 0.701737097 0.630891618 1.054826071 1.481584012 0.774357913 0.651975 0.678612579 0.667591948 0.85727719 0.854305757 0.878082235 1.053464478 2-hydroxyhippurate (salicylurate) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.22926568 0.22926568 0.22926568 0.22926568 0.22926568 0.22926568 0.726889368 0.383230189 0.22926568 0.22926568 0.22926568 0.22926568 0.22926568 0.22926568 0.22926568 0.22926568 2-hydroxymyristate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.923053088 0.752940234 0.430092821 0.430092821 1.863401669 0.430092821 1.458580301 0.430092821 1.020874791 1.370668447 0.430092821 1.005083139 1.759009015 2.140599666 0.994916861 0.767006344 2-hydroxysebacate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.591642641 0.349340917 0.439923837 0.822314353 0.881237794 0.630595353 0.349340917 0.871203481 1.380868237 0.917018683 1.523316316 1.243373683 1.804805701 2.405944229 2.338474491 1.271440389 2-methylbutyrylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.879462025 0.862137356 0.835444194 1.559284934 0.732204242 1.806661109 0.981609432 0.354559955 0.354559955 0.869381664 0.354559955 0.770690817 0.354559955 0.697859446 1.078233196 1.04268165 2-myristoylglycerol (14:0) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2.818999846 0.888720235 0.247412243 0.247412243 0.247412243 0.247412243 1.03177487 2.038525255 0.247412243 2.206125392 0.568873906 0.956863276 2.769887372 1.283344372 0.247412243 0.89555981 2-stearoyl-GPE (18:0)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.600289468 0.894107928 0.664304883 0.713982388 1.145436076 0.810419037 1.106356755 1.392461761 0.365078858 0.359233136 0.254228983 0.427707803 0.353322519 0.353569782 0.305262168 0.156822231 2-stearoyl-GPI (18:0)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.605364877 1.247226976 0.672839472 0.881564644 1.311808416 0.849502478 1.143590744 1.005051592 1.44772199 1.150147445 0.812830218 1.07562894 1.673738078 1.041653613 0.810669551 0.513752794 3'-dephospho-CoA-glutathione* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.806101723 0.406076852 0.406076852 1.242162132 1.166691998 1.108465864 0.770287262 2.429607727 0.406076852 1.250355796 0.512608293 1.030619154 0.406076852 0.406076852 0.406076852 0.406076852 3'-dephosphocoenzyme A NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.872549085 0.815655772 0.25972511 1.274489093 1.156711479 1.37754952 1.049890699 2.341269629 0.71867542 2.277611022 0.69392728 1.78838736 1.197684291 0.815729308 0.202166632 0.559152868 3-hydroxyhippurate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.894519079 0.830657291 0.620717055 0.267025364 0.267025364 0.267025364 0.29467686 1.77150057 0.267025364 0.267025364 0.267025364 0.267025364 0.267025364 0.267025364 0.267025364 0.267025364 3-hydroxylaurate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.765757475 1.024080059 2.113885708 0.827200394 1.059450137 0.689756373 0.974818476 1.634668618 0.909259554 0.973898172 0.90683923 1.510427687 0.907505906 0.774301077 1.312939318 0.695959362 3-hydroxyoctanoate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.755637203 1.914148663 1.126566776 0.70559606 0.597967736 0.629842254 0.605615835 1.456072871 1.070427566 1.984965332 1.14142284 2.77344662 0.646713997 0.860025132 1.242876552 1.21062569 3-hydroxyphenylacetoylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 0.489750379 3-indoxyl sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.672092319 1.017084592 0.464320383 1.633659753 1.43403406 1.716815121 1.034021635 1.933207011 0.309619402 0.810174651 0.249233135 0.833440759 0.460181252 0.592913001 0.664598396 0.64485016 3-methylhistidine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.922646067 2.133403142 1.520739178 0.764138254 1 1.075536281 0.955192574 1.191258477 1.301499728 0.450122412 1.31423317 0.563742124 1.606267606 1.588991681 1.889903635 0.918506957 3-phenylpropionate (hydrocinnamate) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.175681954 0.175681954 0.175681954 0.175681954 0.175681954 0.175681954 0.175681954 1.715339184 0.175681954 0.175681954 0.175681954 0.175681954 0.175681954 0.175681954 0.175681954 0.238935783 4-ethylphenylsulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.52600939 1.776763693 0.582466354 0.69713928 1.068732394 0.903330203 1.033389671 2.668901408 0.339680751 0.177633803 0.267186228 0.177633803 0.177633803 0.177633803 0.231255086 0.177633803 4-hydroxy-nonenal-glutathione NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.957472506 0.758953354 1.853408051 1.307954869 1.669622361 1.551664641 0.742742044 0.773184198 3.540982131 2.654153726 4.610613494 3.35855426 2.013990788 2.820857902 6.628520202 3.067358329 4-hydroxyphenylacetylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 0.381400271 4-methylcatechol sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.391063165 0.353645051 0.210012621 0.19233728 0.19233728 0.19233728 0.584380071 2.122777811 0.789308252 2.309363543 0.758194603 2.193040447 0.766848969 0.849720536 4.29493359 4.519772823 5-dodecenoate (12:1n7) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.121497154 0.46409912 1.828441428 0.92291445 1.213740595 1.326287709 1.890139355 0.992454056 0.626866235 0.969374766 0.68559996 0.727835987 0.606967161 1.049031062 0.824060272 0.497565977 5-HETE NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.319992415 0.118006894 0.488105835 0.118006894 0.118006894 0.118006894 0.118006894 0.118006894 0.444428828 0.434565918 0.118006894 0.533230711 0.118006894 0.118006894 0.959606911 0.118006894 5-KETE NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.05217722 0.05217722 0.05217722 0.05217722 0.05217722 0.05217722 0.05217722 0.05217722 0.05217722 0.05217722 0.05217722 0.076002068 0.05217722 0.05217722 0.149130208 0.05217722 6-phosphogluconate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.255653442 1.166695099 0.661499062 0.900213933 0.950719081 1.011935457 1.401823722 1.233562913 0.865988441 1.416952425 0.815776397 1.210915943 1.415791739 1.075943204 0.677235158 1.099146331 adenosine 3',5'-diphosphate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.145318504 0.145318504 0.145318504 0.145318504 0.263085047 0.145318504 0.145318504 0.145318504 0.145318504 0.145318504 0.145318504 0.145318504 0.145318504 0.145318504 0.145318504 0.145318504 adenosine 3'-monophosphate (3'-AMP) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.012106591 0.703955848 1.538765326 0.567004858 0.756821662 0.687988147 0.723944391 0.33499675 0.22196151 0.3030283 0.529682629 0.623770338 0.775130264 1.033653899 1.109901186 0.540494839 adenosine 5'-diphosphate (ADP) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.824918563 0.808720072 0.441681901 0.902791081 0.561397122 1.661509299 1.592001523 1.629604563 1.388975115 1.608999564 1.287036453 1.000346561 1.044366261 1.018113306 0.892159356 1.215524387 adenosine 5'-diphosphoribose (ADP-ribose) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.142743067 1.248328761 0.808169201 1.19064399 0.891645086 1.193090868 1.376306314 1.616378695 0.4058117 0.837216713 0.327581218 0.800660071 0.474210717 0.348951103 0.233988154 0.244555881 adenylosuccinate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 0.85842259 adrenate (22:4n6) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.702715798 0.672154513 1.149024366 1.580615756 0.992041752 0.801302333 1.559589763 0.347609458 1.27085828 1.711084092 1.046401434 0.538498033 0.6442189 0.528687401 1.353466845 2.08740331 apiin NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 0.003305228 arachidonate (20:4n6) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.762097545 0.939733821 0.590318828 0.598032309 0.589726368 0.658055442 0.789931893 0.538762752 0.692259584 1.694373874 0.651745611 0.593254017 0.775515473 0.569426327 0.53355883 1.000998309 argininosuccinate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.748164053 1.196116109 1.606563749 1.362626043 1.608104803 1.18186068 2.087386188 0.485769032 0.91244802 0.255611122 0.665354823 0.255611122 1.259590139 2.418280651 2.885374935 1.149406137 azelate (C9-DC) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2.16426158 1.280657864 1.395338752 2.54195104 1.39702909 1.093824386 0.682505479 1.29988185 1.336203889 1.138046878 1.550520304 1.105508345 1.411567543 1.832781773 3.706698328 1.72033668 beta-muricholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 0.582624671 biopterin NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.345222784 0.345222784 0.345222784 0.345222784 0.345222784 0.345222784 0.401291243 0.759961288 0.345222784 1.138827694 0.345222784 1.197608527 0.345222784 0.626380063 1.060805562 0.950935323 butyrylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 0.052333069 caprate (10:0) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.848852973 2.78839034 0.906821991 0.730344124 0.866620095 1.520957696 1.090374466 0.894506612 0.993041568 1.589758867 0.902915347 1.011971015 0.731604649 1.012323516 0.78220635 0.647781621 catechol sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.679078977 1.484427116 1.282961481 0.562081284 0.512412991 0.519977954 2.393194391 7.725158709 0.2309743 0.410500316 0.191389904 0.470468881 0.191389904 0.191389904 0.453465064 0.555434894 chenodeoxycholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.078679762 0.133783855 0.078679762 0.078679762 cholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.543333322 0.932684159 0.867963726 0.329917909 0.745879463 0.343219484 1.660568955 2.311099303 3.84582246 0.331424541 3.834953187 0.346556438 0.705558564 0.748699353 0.89676545 0.867038897 cholic acid glucuronide NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 0.337613414 cinnamoylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.943625811 0.867858099 0.600396401 0.461672911 0.292784505 0.381874289 0.615499766 0.974284137 0.292784505 0.354678196 0.292784505 0.312604536 0.292784505 0.292784505 0.385913561 0.386942196 dehydroascorbate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.099077761 0.901353788 1.289870594 1.394857126 1.360982551 1.222975758 1.444727134 0.884347699 1.186934067 0.797517859 1.175931608 0.899032674 1.279955498 1.355074365 0.67647324 0.670505328 docosahexaenoate (DHA; 22:6n3) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.540023305 0.842773839 0.432818266 0.882476585 0.901798444 0.888857676 1.73133735 0.693928123 0.247802944 1.190319391 0.237356464 0.41672726 0.823368287 0.628186886 0.125436497 0.225723665 docosapentaenoate (n3 DPA; 22:5n3) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.779459372 1.105976707 0.655425979 1.360968584 1.872144973 1.540634038 1.398292915 0.716894151 0.308660801 0.953487835 0.317469361 0.389939797 0.764470594 0.593047147 0.200699045 0.359438471 docosatrienoate (22:3n3) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.204373809 0.91573101 1.5782208 0.204373809 0.637157637 0.204373809 0.204373809 0.449548053 1.7398734 1.07893003 2.081481078 0.386362646 0.543129594 0.204373809 0.653234413 0.905559488 docosatrienoate (22:3n6)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.173838397 0.657877254 0.173838397 0.173838397 0.651003299 0.634266689 2.295571832 0.427862765 0.173838397 0.672294205 0.173838397 0.243910748 0.354983485 0.173838397 0.394389544 0.709296755 eicosapentaenoate (EPA; 20:5n3) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.501415432 0.935375304 0.506836343 1.056971159 1.005698129 1.105503047 1.376109353 0.961066685 0.084410889 0.69968327 0.087399966 0.249578531 0.548584904 0.367396972 0.059726252 0.118674822 enterolactone NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.152884783 0.152884783 0.152884783 0.152884783 0.152884783 0.152884783 0.152884783 0.152884783 0.152884783 0.152884783 0.173250662 0.152884783 0.152884783 0.152884783 0.152884783 0.189457421 enterolactone sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.082841978 0.082841978 0.082841978 0.082841978 0.082841978 0.082841978 0.082841978 0.082841978 0.082841978 0.104743989 0.082841978 0.116483678 0.082841978 0.082841978 0.082841978 0.082841978 equol glucuronide NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 0.104512689 equol sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.179803319 0.179803319 0.179803319 0.252913787 0.337487449 0.179803319 0.179803319 0.179803319 0.179803319 0.179803319 0.179803319 0.179803319 0.179803319 0.179803319 0.179803319 0.179803319 erythrose 4-phosphate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.221399373 0.221399373 0.564706488 2.157743081 1.365223025 2.535448719 0.574647818 1.620246564 0.221399373 0.221399373 0.221399373 0.221399373 0.221399373 0.221399373 0.221399373 0.221399373 gamma-glutamylisoleucine* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.516954069 0.774834159 0.670814451 1.55002144 0.78641993 0.832998428 0.516954069 0.516954069 0.619140904 0.516954069 0.876365196 0.516954069 1.253819185 0.901907701 0.810449054 0.925550072 gamma-glutamylleucine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.748136363 0.470020046 0.911776183 1.194228479 0.804157203 0.614314732 0.552817219 0.224036662 0.989496926 0.469359643 0.893985331 0.417307891 1.258474336 1.348075659 1.051134525 0.977302821 glycochenodeoxycholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.779923708 1.855796414 0.506482214 0.356598225 0.974739685 0.273078822 0.273078822 2.662448603 0.927758382 0.502759365 0.690605924 0.43714634 0.401735582 0.273078822 0.273078822 0.517406066 glycocholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 4.248409184 3.056995196 0.542278979 1.079968719 1.311460208 0.979238658 0.708547344 3.391948609 1.834011289 0.373864475 1.740326321 0.38246816 0.185092625 0.036150049 0.256131093 0.457650424 glycocholate glucuronide (1) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 0.216912774 glycodeoxycholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2.010339356 1.413534324 0.353191345 0.725307615 1.711154586 1.930472561 1.029064652 2.840690809 0.883751743 0.264869109 0.776211791 0.234480984 0.300039482 0.517497201 0.203841473 0.265487223 glycodeoxycholate glucuronide (1) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 0.388953762 glycoursodeoxycholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 0.426950955 guanosine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.156670884 1.355800037 0.863441014 1.219417199 0.847187526 1.030215961 1.018647801 0.62746397 1.009561755 1.661628045 0.930590494 1.298517038 1.537911305 1.147534549 0.990438245 1.610618971 heneicosapentaenoate (21:5n3) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.293309359 0.606165079 0.293309359 0.5075466 0.293309359 0.293309359 0.970858782 0.498853273 0.293309359 0.311032846 0.293309359 0.293309359 0.293309359 0.293309359 0.293309359 0.293309359 hexadecanedioate (C16-DC) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.023807906 0.946672492 1.060951734 1.678688737 1.657039302 1.550138343 1.029270424 1.013322978 0.953021698 0.556523146 0.807896057 0.817992654 0.809960682 0.783923111 0.863563257 0.589621863 hippurate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.385069699 1.303534503 1.168386186 0.782008076 0.705066575 0.401181555 1.407453551 5.482261323 0.441077725 0.76966375 0.420484783 0.807353261 0.677703231 0.692179764 1.309894235 1.24019963 hypoxanthine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.893467044 1.00075081 1.209909581 0.729652749 0.721506519 0.699995248 0.786590253 0.637537711 1.184407892 0.820379325 1.142801108 0.780137917 1.101162196 1.112758861 1.189470947 1.296960499 indoleacetylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.25622253 0.25622253 0.25622253 0.25622253 0.25622253 0.25622253 0.25622253 0.813254615 0.25622253 0.25622253 0.25622253 0.25622253 0.25622253 0.642219902 0.25622253 0.25622253 inosine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.04386309 0.999225329 0.762835345 0.971232894 0.867846311 1.005030443 0.973753564 0.911419769 0.89206099 1.389995036 0.850532742 1.104379668 0.981725044 0.823371782 0.683303942 1.052624526 inosine 5'-monophosphate (IMP) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.625259289 1.156476614 0.240148081 2.977749973 2.228699008 2.485536976 1.238450005 4.017086399 0.65187062 3.218138404 0.608457489 3.119896901 0.703967877 0.477641057 0.182113215 0.667569757 isobutyrylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 0.159241878 isovalerylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.327943693 0.537679555 0.520554445 0.544300976 0.327943693 0.327943693 0.435964168 0.327943693 0.327943693 0.327943693 0.327943693 0.327943693 0.327943693 0.327943693 1.361345565 1.289250435 lactate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.929838446 0.853372907 0.987581898 1.000417787 0.855214907 1.027307187 0.913704757 0.95923182 1.065505984 1.154441104 1.006357707 1.043515166 1.128120206 1.103276139 0.821449927 1.054705325 laurate (12:0) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.949561476 0.752384751 1.234346634 0.854714286 1.195569192 1.447124244 1.72237067 0.786928992 0.931359965 0.969482735 1.110606407 0.891665652 0.982674715 1.093205583 1.016279232 1.087638813 methyl glucopyranoside (alpha + beta) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.38925712 0.38925712 0.38925712 0.38925712 0.38925712 0.38925712 0.783897215 0.38925712 0.38925712 0.38925712 0.38925712 0.38925712 0.55542246 0.38925712 0.38925712 0.482054285 myristate (14:0) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.070564989 0.593349567 0.904007312 1.004159201 1.50547724 1.908256978 2.319885816 0.439135518 0.961135049 0.61758091 0.838219983 0.675681995 1.351696585 1.325550578 0.792627102 0.693890244 myristoleate (14:1n5) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.041326922 0.347235971 1.69455141 0.66062938 1.383082918 2.418770677 3.156931924 0.489561544 0.920903765 0.333164568 0.817238556 0.727180628 1.166744303 1.489184419 1.168368682 0.814976463 N-(ADP-ribosyl)-arginine (1)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.973281242 1.425270534 0.515373264 1.331644008 1.706073508 1 0.774549648 1.167154515 0.768723692 1.925730159 0.791902527 1.334748496 0.883380102 0.460060961 0.266199784 0.77115487 N-(ADP-ribosyl)-arginine (2)* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.878077434 1.462011073 0.417836518 1.197158223 1.628139946 1 0.768788077 1.049536624 0.682475045 1.765354924 0.731340914 1.445746264 0.865154492 0.502692941 0.465420412 1.046071719 N1-methyl-2-pyridone-5-carboxamide NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.32957402 0.705540943 0.863936797 0.32957402 0.32957402 0.32957402 0.32957402 0.32957402 0.590985412 0.32957402 0.32957402 0.32957402 0.32957402 0.32957402 0.32957402 0.32957402 N6-succinyladenosine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.358551661 0.358551661 0.366851251 0.525649621 1.319413531 0.56161004 0.358551661 0.845894452 0.395028291 0.358551661 0.49692285 0.358551661 0.479351586 0.540096806 0.358551661 0.358551661 N-acetylalanine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.619176984 0.676245506 0.602861891 0.452016555 0.460618265 0.415114026 0.673654479 0.435132113 1.001666169 0.713490179 0.930303341 0.628503076 1.096424864 1.025332009 1.580141402 1.977457711 N-acetylisoleucine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.389786418 0.572974882 0.389786418 0.389786418 0.389786418 0.389786418 0.389786418 0.522936405 0.389786418 0.389786418 0.389786418 0.622554152 0.389786418 0.389786418 0.389786418 0.389786418 N-acetylleucine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.308550443 0.597035487 0.828891929 0.618871583 0.459767189 0.453025065 0.308550443 0.538029735 1.337242842 0.308550443 1.033933361 0.671427208 0.855665761 0.889073154 1.724250496 1.479557438 N-acetylphenylalanine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.711183535 1.020907909 0.895507946 1.058176465 0.61373202 0.457872522 0.491027171 0.920321989 1.266857818 0.725347723 1.333938843 1.165060878 1.259787597 1.268781203 1.974942566 1.143090358 N-acetylthreonine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.676897561 0.71760553 0.812890098 0.776738373 0.685978357 0.612317053 0.762056331 0.783361057 0.859478035 0.654473074 0.954290483 0.655961756 0.863598726 0.86109917 1.230878119 1.280320717 NADHX* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.813048319 1.368862487 2.130192855 1.726831048 1.451967593 1.919654127 2.447288283 1.577674872 0.824554208 0.848574054 0.67731757 0.882675652 0.676733128 0.599085508 0.318859546 0.471588747 N-delta-acetylornithine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.232808844 1.200505758 0.751481345 0.969182865 0.986519576 0.466557347 1.029871027 0.735080608 0.433277752 0.336397052 0.489555965 0.357730078 0.591819438 0.600384155 0.774718563 0.576250576 N-formylkynurenine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.527676566 0.556070532 2.00236931 0.389331496 1.408172705 0.465753554 0.389331496 0.665823406 1.043591535 0.453453907 0.703024411 0.389331496 0.824397289 0.679170836 1 1.193396137 N-formylmethionine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.344750813 0.344750813 0.344750813 0.574594763 0.344750813 0.344750813 0.344750813 0.935051328 0.558163666 0.838640783 0.618458036 0.75623344 0.344750813 0.344750813 1.505948843 0.636501012 nicotinate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.736009153 1.010455092 0.618526348 0.61124881 0.761717399 0.447063556 0.808426999 0.938371537 0.863461702 0.718912034 0.591320048 0.690379295 0.579197969 0.682274074 1.302212668 1.087156156 nisinate (24:6n3) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.230408686 0.230408686 0.230408686 0.230408686 0.230408686 0.230408686 0.230408686 0.393075313 0.230408686 0.230408686 0.230408686 0.230408686 0.230408686 0.230408686 0.230408686 0.230408686 N-linoleoylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 0.007587865 N-linoleoyltaurine* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 0.056104332 N-oleoylalanine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.037488372 0.037488372 0.037488372 0.037488372 0.037488372 0.037488372 0.037488372 0.037488372 0.037488372 0.058235191 0.037488372 0.037488372 0.037488372 0.037488372 0.037488372 0.037488372 N-oleoylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 0.492416291 N-oleoylserine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.389035648 1.181753475 0.389035648 0.389035648 0.389035648 0.389035648 0.389035648 0.598665962 0.704779935 1.844956633 0.794302822 0.497380355 1.216513304 0.389035648 0.389035648 0.692562262 N-oleoyltaurine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.298371128 0.298371128 0.298371128 0.298371128 0.298371128 0.298371128 0.298371128 0.448287055 0.555108321 1.009225296 0.611394961 0.298371128 0.990774704 0.610538002 0.3109918 0.298371128 N-palmitoylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.017835781 0.023825645 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.017835781 0.018801263 N-stearoylserine* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.321842491 1.116654305 0.431197581 0.321842491 0.450900515 0.321842491 0.321842491 0.321842491 1.053703809 1.219391035 1.196675605 0.542241494 1.202731025 1.022802914 1.122983587 0.791669995 N-stearoyltaurine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.065414447 0.065414447 0.065414447 0.065414447 0.065414447 0.065414447 0.065414447 0.065414447 0.065414447 0.066246906 0.065414447 0.079226536 0.065414447 0.065414447 0.065414447 0.065414447 palmitoleate (16:1n7) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.011924889 0.74744834 0.922408903 0.751490112 1.209124033 1.566894431 2.541846013 0.632229985 0.741352255 0.705396554 0.602559089 0.594033588 1.306875226 1.152143551 0.557966667 0.597464339 palmitoyl ethanolamide NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.650657809 1.018192097 0.845207259 0.86459382 0.967503461 1.026223472 0.954930212 0.6126579 0.938502949 1.538581576 0.945382537 0.777869436 1.308590849 1.253330214 0.728615763 0.795737688 p-cresol glucuronide* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.655374963 2.194041971 1.690119828 2.031665684 0.759457042 0.830925362 0.355585601 0.247245432 0.155966479 0.334513617 0.155966479 0.408459297 0.964088591 1 1.147487397 1.087375359 p-cresol sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.685277881 0.770633443 0.613052548 1.345246873 1.173536258 1.228879982 1.187125609 0.858776352 0.714969591 0.73196679 0.638015273 0.756860119 0.874530318 0.998381021 1.040078561 1.018100021 phenol sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.095971687 1.237862751 0.929758999 1.029609139 1.159780017 1.621476168 1.76688753 5.487092244 0.514547734 0.77299032 0.473251397 0.902543851 0.870144865 0.987002705 0.64354518 0.710600477 phenylacetylglutamine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.285117826 0.285117826 0.285117826 0.720004669 0.798606466 0.309414886 0.601195099 0.285117826 0.77755081 0.285117826 0.732772747 0.578406504 1.797416754 1.909483126 1.550692951 0.999070678 phenylacetylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.583005335 0.68330511 0.589146133 1.481820417 1.197634182 1.207016331 0.793916017 0.289717874 0.61266322 0.96053532 0.58785569 0.963855733 0.914712105 0.949671171 1.454457446 1.369868181 phenylalanylalanine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.753378124 0.844305357 0.467824962 0.740387296 0.622439354 0.724601407 0.898379945 1.392966655 0.690059074 1.443511033 0.757768681 1.344253191 1.06048279 0.815606757 1.311993348 1.269771018 phenylpropionylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 0.03985695 phosphate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.068098497 1.069256591 1.211985605 0.941346203 0.824672761 0.88623122 0.870816226 1.089658772 0.990853435 0.964474748 1.050123262 0.808693783 1.070185806 1.025464581 0.936104043 1.086060684 phosphoethanolamine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.866301126 0.988810015 1.263407044 0.97798338 1.37367695 1.268471379 0.769951471 0.921434026 1 1.101539213 0.847620358 1.206315742 1.080729658 1.274968592 1.102436301 0.848262894 phosphopantetheine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.512687381 0.620574879 0.588583799 0.935179609 1.12519735 1.292265499 0.920327479 2.395318934 0.250679536 0.310975114 0.250679536 0.250679536 0.551986523 0.398932274 0.250679536 0.250679536 propionylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.409211911 0.409211911 0.409211911 0.409211911 0.409211911 0.409211911 0.409211911 0.695750297 0.409211911 0.409211911 0.409211911 0.409211911 0.694990517 0.409211911 0.409211911 0.409211911 pyrraline NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.391146728 0.391146728 0.391146728 0.923789152 0.597766597 0.391146728 0.573926229 0.391146728 0.391146728 0.640134968 0.45865092 0.391146728 1.167645789 1.351037869 0.391146728 0.391146728 S-(1,2-dicarboxyethyl)glutathione NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.993792274 3.043982355 1.134145702 0.874916188 1.455687742 0.722505547 1.978640289 1.878957359 2.222082609 0.815356236 2.053746825 1.016576394 1.826033953 1.5737896 2.133075257 1.462727443 sebacate (C10-DC) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.003476005 1.273203801 0.93093224 1.104987985 1.304735813 1.319628685 0.571194991 1.011585182 1.334491501 0.825774437 1.237566105 1.268058171 0.861884016 1.120163386 0.978787801 0.870822745 sedoheptulose-7-phosphate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.777163146 0.668921284 1.1602727 1.155959353 1.691810517 1.541004709 1.008866532 0.329555764 1.892430893 0.688970346 2.097350648 0.991133468 1.845639964 1.98631786 1.7303502 1.41997398 S-lactoylglutathione NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.122287406 0.122287406 0.122287406 0.122287406 0.122287406 0.122287406 0.122287406 0.245098941 0.122287406 0.122287406 0.122287406 0.122287406 0.122287406 0.122287406 0.122287406 0.122287406 stearate (18:0) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.028249837 0.940402222 0.839529898 0.996455161 1.230161203 1.455694318 1.624605235 0.730784977 1.032530844 0.961143434 0.977098704 0.692845334 0.952382937 0.873837138 0.740217691 0.747087358 sucrose NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.952198079 1.079182572 0.577232962 1.774088497 4.739028805 2.603024647 2.102414034 3.208100033 0.295216736 0.850145037 0.584739536 0.962241834 0.516965317 0.768998774 0.75401891 0.378073227 taurocholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 4.367061754 2.140479618 0.27422131 0.325884863 2.237019795 1.748232315 0.475168703 1.430508509 2.572876788 1 2.533167948 1.220799771 0.205745613 0.294202322 0.254822211 0.404206099 taurocholenate sulfate* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 0.269363165 taurodeoxycholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.217570932 0.474461245 0.200049294 0.200049294 1.358848513 1.335918786 0.209183393 1.259570425 0.580469439 0.367135677 0.475997585 0.306817979 0.200049294 0.200049294 0.200049294 0.200049294 tauroursodeoxycholate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 0.104436993 thymol sulfate NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.446877033 0.446877033 0.446877033 0.446877033 0.446877033 0.446877033 0.446877033 2.762521219 0.446877033 0.446877033 0.446877033 0.446877033 0.446877033 0.446877033 0.446877033 0.446877033 tryptophylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.553990128 0.71375661 0.294281586 0.273584698 0.287002472 0.22630529 0.35394099 0.368440546 1.39257347 0.993553308 1.426321425 1.235370263 2.329125993 1.763698304 4.11916479 3.497136026 uric acid ribonucleoside* NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.650017691 1.143514228 1.332612715 0.770443364 1.193808653 0.417962234 0.568649647 1.278507405 1.761262068 1.342770163 1.527511246 1.301531725 1.435920467 1.524069971 1.030963052 0.807548692 valerylglycine NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 0.007212506 X-12015 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.391017524 0.443906162 0.270994912 0.473702657 0.270994912 0.471441492 0.618196721 1.94691351 1.91763143 4.087467496 1.470248728 3.689819107 1.921509327 1.231124929 1.826811758 2.042475975 X-12027 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.312472249 0.312472249 0.312472249 0.312472249 0.312472249 0.312472249 0.312472249 0.312472249 1.431049794 0.312472249 1.243220742 0.312472249 1.100023787 1.234173803 1.574183317 1.27917856 X-12104 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.363752347 0.441599394 0.749137849 0.329266322 0.224265013 0.35979119 0.703709894 0.224265013 0.588853047 0.466391447 0.65855493 0.276623601 1.396945842 1.227234488 1.0519686 1.374460285 X-12216 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.312426767 0.719889144 0.42625757 0.46976433 0.792855517 1.228615969 0.593145563 0.539055893 0.311896942 0.394142041 0.311896942 0.382845906 0.311896942 0.311896942 0.311896942 0.311896942 X-12411 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.442567954 0.914561817 1.169376446 0.442567954 0.442567954 0.442567954 0.442567954 0.442567954 1.077995832 0.53284939 1.211591747 0.516121276 0.87660583 0.735693513 0.75023472 0.442567954 X-12906 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.259305596 0.259305596 0.259305596 1.234034566 2.014319576 1.331431685 2.637598621 0.259305596 0.259305596 0.488208085 0.362328114 0.259305596 0.380629149 0.38844414 0.259305596 0.259305596 X-13007 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.101545545 0.575698833 0.49508972 0.702895457 0.992690678 0.683507081 0.512331393 1.08068769 1.363453065 1.488365273 1.556099027 2.433794456 2.676171027 3.264874831 6.832525552 2.419000835 X-14904 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.153163678 0.633838256 0.551644603 0.695247135 0.740802522 0.557751605 0.414641452 1.165703438 1.50365353 1.757754975 1.664560481 2.456774522 2.554836644 3.180044221 7.405572686 2.561911555 X-15220 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.900349728 0.449717669 1.061884329 1.022759938 0.530199879 0.666683308 0.773533098 0.243758884 1.256323884 0.52920666 1.211116687 0.505634806 1.187416082 1.226196263 3.868779576 2.395597783 X-15806 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.14527124 1.038317476 0.830405608 0.776050743 1.140757803 0.988749791 0.730469037 1.353470205 0.811363712 0.507274245 0.913249875 0.590519112 0.423274912 0.507694876 1.222159907 0.949344016 X-16938 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.434365823 0.651774335 0.434365823 0.434365823 0.434365823 0.434365823 0.711942626 0.434365823 0.881594883 0.434365823 1 0.434365823 0.73042611 0.747856787 1.214075945 1.871177639 X-17010 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.257838258 0.750629944 0.592078376 1.215190111 1.954543745 1.131178779 0.454537477 2.013595507 1.818745377 3.538442252 1.568121701 3.880179017 2.737009365 3.609779488 5.619250586 3.220054156 X-21796 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.628623028 0.809685203 1.122340215 0.379372725 0.849636515 1.362133503 0.49218576 0.58976995 0.908245602 0.379372725 0.857391267 0.379372725 0.85538394 0.998575346 1.018892675 1.001424654 X-22767 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.461739482 0.221649674 0.221649674 0.890748647 0.33777467 0.819141301 0.312396481 0.543993154 0.757094483 2.462411204 0.860530384 2.603279473 1.780126247 1.066169163 0.221649674 0.221649674 X-22770 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 0.0393628 X-22771 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.194874658 0.194874658 0.882490978 0.194874658 0.35231668 0.378898221 0.551488081 0.194874658 1.136880776 0.463174249 1.35028564 0.194874658 1.084583515 1.030554612 1.291013254 2.025060284 X-24952 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.71243524 1.18464065 0.817739979 0.735516307 1.152357637 1.728944614 0.83518216 0.721985785 1.226477711 1.350415822 0.848188909 0.70980411 0.863966927 1.101460522 0.932148566 0.731778071 X-25247 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 0.621448853 0.621448853 0.621448853 0.621448853 0.621448853 1 0.621448853 0.621448853 0.621448853 0.621448853 0.621448853 0.621448853 0.621448853 0.621448853 0.621448853 0.621448853 1,2,3-benzenetriol sulfate (2) 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 0.121607126 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-linolenoyl-sulfoquinovopyranosyl-glycerol (18:3)* 0.947650106 4.426773277 1.289601805 1.319468004 0.019966362 9.656529688 3.31793737 2.025433772 0.019966362 0.025040294 0.938517589 0.969143496 0.019966362 2.305852773 0.558042792 1.638333572 0.453389483 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-linoleoyl-digalactosylglycerol (18:2)* 1.382906511 0.181210763 0.358251246 3.014014531 0.05906473 0.167061932 3.385219107 0.201499344 0.060351058 0.160393522 1.730076085 0.026442306 0.026442306 2.209365585 0.026442306 0.16044631 0.784532703 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-linoleoyl-galactosylglycerol (18:2)* 0.562477115 0.444075205 0.423104975 0.573167853 0.02967235 3.660596475 1.417401519 0.597951587 0.02967235 0.02967235 1.061051782 0.227024885 0.02967235 3.029107576 0.203320091 0.696301025 0.587478592 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-linoleoyl-GPG (18:2)* 0.880943635 2.216028278 1.851037254 3.395509328 0.082037447 2.161428541 2.23010037 1.767185818 0.092214907 0.260777232 0.440201711 0.555540063 0.063565569 3.405883326 0.304264096 0.507558862 0.579570767 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-linoleoyl-sulfoquinovopyranosyl-glycerol (18:2)* 0.807390616 3.733642195 0.276406837 0.613985914 0.064139517 8.484447165 2.80493296 0.809398216 0.064139517 0.131586059 1.053101025 0.064139517 0.064139517 1.410531076 0.093732868 1.078833606 0.547783642 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-oleoyl-GPA (18:1) 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 0.068796787 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-oleoyl-GPE (18:1) 0.155502371 0.144013477 0.797755752 0.563712344 0.09302055 0.376750844 0.42234263 0.466372193 0.117892124 0.326660292 0.143502204 0.100163078 0.118751893 0.993529065 0.158478242 0.222363332 0.15560834 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-oleoyl-GPG (18:1)* 1.449909977 1.6397206 1.358099084 4.357361905 0.107695803 1.358180607 1.821881906 0.979280929 0.107695803 0.584298604 1.278093464 0.300469019 0.107695803 1.857094786 0.219559705 0.505562667 0.368403981 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-oleoyl-sulfoquinovopyranosyl-glycerol (18:1)* 0.441614299 2.276752567 0.266131223 0.555805067 0.266131223 14.96260345 1.647530741 1 0.266131223 0.266131223 4.204241294 0.266131223 0.266131223 2.41731107 0.266131223 0.266131223 0.266131223 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-palmitoyl-digalactosylglycerol (16:0)* 2.972598241 1.679383936 2.480650531 2.265719135 0.094237838 3.611843927 3.513874359 2.347040329 0.094237838 0.094237838 1.242052918 0.986928463 0.094237838 5.734812744 0.891126444 1.128982954 1.688875777 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-palmitoyl-galactosylglycerol (16:0)* 1.815571987 1.11856622 0.953453717 1.43237926 0.107829693 3.684060499 2.924745574 1.114746635 0.107829693 0.132122183 0.777853353 0.279908505 0.107829693 3.639022669 0.257989315 1.154865995 1.196045842 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-palmitoylglycerol (16:0) 1.927008536 1.338326002 1.557105099 1.944811705 0.423826845 2.341699618 2.317494541 1.601766634 0.598496685 1.151952648 1.370235453 1.027090688 0.419277263 1.435364387 0.700614487 0.692267766 0.889926574 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-palmitoyl-sulfoquinovopyranosyl-glycerol (16:0)* 1 7.486848182 0.800414951 1.513889012 0.158404495 11.4519462 5.301613785 2.424738646 0.174818533 0.683672649 2.04606978 0.476873119 0.02733217 2.683231848 0.891970564 1.131821728 1.132376623 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-stearoyl-GPA (18:0) 0.484813869 2.319892867 0.448976914 2.277680439 0.448976914 0.558278468 0.833357775 0.448976914 0.448976914 0.448976914 1.243225094 0.448976914 0.448976914 0.448976914 0.448976914 0.448976914 0.583602837 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1-stearoyl-GPE (18:0) 0.876541062 0.735845421 0.954144571 1.56580717 0.202171656 1.271322353 1.057198171 2.032161462 0.202171656 0.202171656 0.580458835 0.314203679 0.202171656 0.83507945 0.202171656 0.461487238 0.461318893 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2,4,6-trihydroxybenzoate 1.231812471 3.331445342 0.946680609 1.99908991 1.821812662 3.785165172 8.525147042 1.569104995 1.92148836 2.149117986 1.214595706 1 0.085019082 1.625111828 0.416651201 4.623943582 0.643034062 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 20-hydroxyecdysone 0.471932616 4.27815796 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 0.375861037 1.528067384 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2-hydroxyarachidate* 0.186722375 0.766701529 0.300124816 0.879139988 1.518730479 0.39172658 0.321594142 0.392374068 1.971132625 3.535894554 0.366334375 0.121199867 1.638560006 1.168360796 0.08024181 0.211725944 1.005960847 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2-hydroxyoleate 0.285866018 0.210128017 0.210128017 0.729175709 8.482845077 0.459148016 0.42097944 0.442179476 13.66165219 35.64885217 0.327052472 0.210128017 10.96226717 1.410555592 0.210128017 0.449347148 0.210128017 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2-linolenoyl-GPI (18:3)* 0.385006108 0.96590293 0.739449793 1.718307086 0.146325229 2.1116721 0.954293646 1.61135247 0.146325229 0.146325229 0.909057377 0.149633847 0.146325229 3.034183045 0.146325229 0.364860424 0.17383141 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2'-O-methyluridine 0.189541695 0.189541695 0.189541695 0.189541695 20.25696993 0.189541695 0.189541695 0.189541695 14.07872336 18.66619441 0.189541695 0.189541695 7.662352827 0.189541695 0.189541695 0.189541695 0.189541695 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2-oxindole-3-acetate 0.036539168 0.074125887 0.036539168 0.036539168 11.94168854 0.036539168 9.166149325 0.036539168 11.71121133 14.15037084 0.207336585 0.036539168 25.19803108 0.036539168 0.036539168 0.036539168 0.042297371 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2-oxoadipate 0.231550965 1.187913838 2.929441643 0.231550965 2.695878003 1.276018443 3.688346515 0.231550965 0.968351415 1.258127998 0.661880325 0.231550965 2.297457807 0.231550965 0.231550965 0.231550965 1.155642977 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2-palmitoyl-digalactosylglycerol (16:0)* 3.939484847 3.833639684 4.201424344 5.658995796 0.071817635 16.65957198 3.219867509 6.514630552 0.071817635 0.071817635 3.808491924 1.495428973 0.071817635 14.20328878 0.808061103 2.010255449 1.512061423 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2-palmitoyl-galactosylglycerol (16:0)* 2.113418945 3.339918002 0.856662036 1.63108536 0.148296231 12.72883136 2.177639232 1.628777526 0.148296231 0.148296231 1.944886811 0.30298889 0.148296231 11.92481656 0.175026448 1.096481023 0.677912182 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 3-(3-amino-3-carboxypropyl)uridine* 1.108585099 1.637115516 1.146876282 0.695051265 2.447901572 1.27190704 0.872891319 0.888790157 1.834272044 2.173205742 1 1.30177717 0.370075188 1.46430622 0.352440191 1.637033493 1.000287081 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 3-(4-hydroxyphenyl)propionate 0.713164909 1.203719311 1.240083321 1.891332799 39.76072522 0.608937858 1.042133465 1 40.50519045 46.28969926 0.701468402 0.297633975 124.806182 1.517531057 0.297633975 0.297633975 1.271109558 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 3,4-dihydroxybenzoate 1.349393677 4.778332277 0.232482535 0.232482535 0.232482535 0.232482535 0.232482535 0.232482535 0.232482535 0.232482535 2.280988354 0.232482535 0.232482535 0.232482535 0.232482535 0.232482535 0.232482535 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 3-hydroxybehenate* 7.378924651 2.620549704 0.697531488 0.169303318 0.169303318 1.633544265 1.123238582 0.718931322 0.220205002 0.642854255 0.169303318 0.169303318 0.446091018 3.567211855 0.169303318 0.169303318 0.169303318 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 3-hydroxytyrosol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 3-indoleglyoxylic acid 0.186958274 0.186958274 0.186958274 0.186958274 10.33552288 0.186958274 0.681971658 0.186958274 8.449641894 12.01751641 0.186958274 0.186958274 4.830405083 0.186958274 0.186958274 0.186958274 0.186958274 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 3-methyl-2-oxovalerate 0.868373947 0.683129944 0.891635012 1.106888911 0.587394228 0.954621645 1.253835689 0.854274106 0.587394228 0.587394228 0.587394228 0.653465201 0.587394228 0.693359673 0.587394228 1.045378355 0.633042463 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 4-acetylcatechol sulfate (1) 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 0.213571092 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 4-acetylphenol sulfate 0.242765696 0.242765696 0.242765696 0.242765696 0.242765696 0.541082076 0.242765696 0.242765696 0.242765696 0.242765696 0.242765696 0.242765696 0.242765696 0.242765696 0.242765696 0.242765696 0.242765696 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 4-hydroxycinnamate 5.188914921 4.036025909 2.00042222 4.163267372 10.63287351 1.831073279 3.931281991 3.264676149 8.301669035 11.30441546 2.279023646 1.443665564 1.123148458 3.073187949 0.752809363 2.433875915 1.977811461 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 4-hydroxyphenylacetate 0.28300309 0.28300309 0.28300309 0.28300309 5.407314492 3.249402349 0.28300309 0.28300309 5.351432945 7.306195727 6.15716567 0.549097145 6.493111659 0.28300309 0.28300309 0.959402255 0.28300309 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 4-methyl-2-oxopentanoate 1.020919386 0.41254905 0.690610801 1.128842248 0.752353538 0.41254905 1.200123916 0.795027021 0.696057931 0.848809893 0.41254905 0.587954358 1.450743494 0.41254905 0.41254905 0.994428094 0.41254905 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 5-o-methylnaringenin 0.435846818 0.435846818 0.435846818 0.435846818 0.435846818 0.435846818 0.435846818 0.435846818 0.435846818 0.435846818 0.435846818 0.574658085 0.435846818 0.482952091 0.435846818 0.435846818 0.435846818 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 8-methoxykynurenate 0.132207122 0.132207122 0.132207122 0.132207122 0.132207122 0.132207122 1.451855396 0.132207122 0.132207122 0.132207122 0.132207122 0.132207122 0.132207122 0.132207122 0.132207122 0.132207122 0.132207122 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA abscisate 16.91252663 40.00911781 0.142166202 3.449950439 0.903176824 0.977026201 3.330631498 2.041350027 0.995402428 1.059459117 1.427602303 0.470773081 0.142166202 0.802958193 0.142166202 2.640088858 0.367644061 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA adenosine-2',3'-cyclic monophosphate 0.660567321 0.495638099 6.482451809 0.844553568 0.495638099 0.510598413 1.570137898 2.568885109 0.495638099 0.495638099 0.495638099 0.617689016 0.495638099 0.548246095 0.495638099 0.495638099 0.495638099 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA ala-ile-ala 0.218084419 0.218084419 0.218084419 0.218084419 2.669744052 0.218084419 0.218084419 0.218084419 2.011095162 2.598389594 0.218084419 0.218084419 2.366037598 0.218084419 0.218084419 0.218084419 0.218084419 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA alpha-ketoglutarate 16.4765441 5.47754234 13.68622676 6.906099763 0.744072225 10.55926171 10.7431548 8.470728184 0.680803605 0.717378297 1.598377152 9.594513143 0.288713326 5.560037125 2.580183093 8.606095663 7.735263971 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA apigenin 17.9128744 42.20355198 3.604785538 31.61109687 41.20562842 4.5422285 5.747280129 8.9269762 52.5375655 59.14194088 12.60254248 3.072113758 2.479666335 0.837925412 0.084226285 5.308719482 2.383619761 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA apigenin 7-O(6-malonyl-beta-glucoside) 0.045765288 0.045765288 3.95691858 13.17883696 0.045765288 2.227714854 46.81443115 1.095556768 0.045765288 0.045765288 0.283717504 1.775308883 0.045765288 0.045765288 0.045765288 8.610211638 0.045765288 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA apigenin glucuronide (2) 10.78714629 0.1183154 0.012847012 0.188705317 0.032173224 0.16632024 19.85326333 3.846282877 0.012847012 0.012847012 4.13101098 0.077116288 0.012847012 0.063038523 0.012847012 1.613674503 0.037442421 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA apigenin sulfate (1) 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 0.227773617 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA arctigenin 0.195459829 0.195459829 0.240154252 348.4045339 0.195459829 0.195459829 0.195459829 0.195459829 0.195459829 0.195459829 1 0.195459829 0.195459829 0.195459829 0.195459829 1.715646878 0.195459829 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA benzoate 7.725138831 0.927191867 3.900930541 1.004771196 1.219941071 2.217958339 30.5797082 17.84488479 0.995228804 0.872303366 0.707989383 0.334730198 1.177738896 10.78757514 0.334730198 0.665538379 0.334730198 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA branched-chain, straight-chain, or cyclo-propyl 19:1 fatty acid* 0.279576668 0.542845532 0.279576668 0.279576668 0.320060543 1.723444604 0.570490471 0.325101887 0.279576668 0.279576668 0.279576668 0.279576668 0.279576668 0.750700841 0.279576668 0.279576668 0.279576668 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA caffeate 0.644384472 4.259093329 1.181612111 0.46943371 2.11349955 2.538243414 0.17175588 1.577268441 2.728095068 1.620386508 8.36593153 1.021786781 0.286380268 0.17175588 0.173094565 2.051441011 1.377222677 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA catechin 0.037607785 0.037607785 0.037607785 2.859807578 0.037607785 0.037607785 0.159120616 0.037607785 0.037607785 0.037607785 0.037607785 0.037607785 0.037607785 0.037607785 0.037607785 0.037607785 0.037607785 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA chrysoeriol (3'-O-methylluteolin) 1.584770716 53.026812 29.49425785 73.83406248 9.336197436 6.927255727 64.11740033 22.84926716 11.22948254 13.71862569 2.536494345 6.599689968 5.496373941 2.675783896 0.34382192 28.36776818 2.749538643 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA coixol 0.11626309 0.11626309 0.347712658 0.11626309 0.632469227 0.11626309 0.11626309 0.11626309 0.729169576 0.818453059 0.11626309 0.11626309 2.644875988 0.679118133 0.202303877 0.11626309 0.11626309 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA coumaroylquinate (1) 342.6193076 148.9846488 72.12272911 83.44125454 0.746159669 43.68436112 255.3210234 289.6587909 0.423481025 0.630313888 958.0301474 174.7190957 0.145554098 104.9505753 105.9832711 105.2756308 151.0119146 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA coumaroylquinate (2) 146.7536254 33.69829788 41.59611835 17.04492057 0.487767039 25.01136745 108.0291904 85.8781103 0.263609316 0.404324161 108.9382118 71.93270114 0.10753136 72.46296532 82.11464285 17.46337921 39.0651045 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA coumaroylquinate (3) 311.4715694 53.05949487 32.56120565 8.375937931 0.504156912 31.62546521 202.1277688 94.30051324 0.350448706 0.457755568 56.99792154 112.1456345 0.164985894 49.72170448 82.69085779 23.4321688 17.5004427 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA coumaroylquinate (4) 74.81726099 61.65649673 18.65990774 30.41061196 0.065965047 10.06876978 81.07231283 69.81285972 0.045812539 0.045812539 284.7814664 28.80440427 0.045812539 24.42642582 20.63146919 24.55633076 57.84524179 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA coumaroylquinate (5) 282.8881147 41.66162058 41.43772216 6.691812643 0.366464321 24.30178367 167.1901404 162.6567693 0.263087604 0.271055113 31.96171486 100.5812857 0.185910065 100.315728 87.45709987 26.03895632 12.71874693 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA coumestrol 0.163141953 0.163141953 0.163141953 0.163141953 0.742723353 0.740891599 0.163141953 0.510894823 0.800105439 0.943922472 1.317679196 0.526030718 0.163141953 0.163141953 0.163141953 1.056077528 0.163141953 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA cryptochlorogenic acid 56.89738209 56.7903414 35.35122869 5.844960367 0.198635006 26.10527894 16.77579804 39.01652499 0.066924515 0.066924515 23.19866489 86.66330453 0.167615231 53.07491455 84.37997543 33.16779722 74.25984679 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA daidzein 0.046400812 0.046400812 8.480801534 10.73682951 1 2.157210141 35.847201 7.79275743 1.290399437 1.26250555 0.124572646 3.902656298 0.340764338 0.046400812 0.103653509 77.056999 0.046400812 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA daidzein 7-O-glucuronide 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 0.789337754 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA daidzein sulfate (2) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA daidzin (daidzein 7-O-glucoside) 0.319064774 0.319064774 0.960115382 2.202405005 0.319064774 0.6541406 1.143369197 0.319064774 0.319064774 0.319064774 0.319064774 0.319064774 0.319064774 0.319064774 0.319064774 2.632926414 0.319064774 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA digalactosylglycerol* 3.139749049 2.767265558 7.189107672 3.082442775 0.081867898 3.102166216 3.676671839 6.790161176 0.081867898 0.081867898 3.856880731 5.222396283 0.081867898 5.665706302 2.184478323 3.138624087 1.656853315 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dihydroferulate 0.200581045 0.200581045 0.321904272 0.200581045 17.9090978 0.200581045 0.200581045 0.200581045 18.49364876 24.0881582 0.200581045 0.200581045 93.35379766 0.200581045 0.200581045 0.200581045 0.200581045 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dihydrokaempferol 17.30355881 10.71128106 15.53171819 23.34249623 0.666368392 1.40894741 14.80623283 3.271403662 0.466609242 0.53178091 0.802900235 15.19145902 0.219043876 0.286795482 0.218182502 9.770506747 0.125413438 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dihydroquercetin 239.2899127 80.52652935 0.160075397 1.696705684 0.160075397 0.88089671 3.87016986 0.92573221 0.160075397 0.160075397 0.533522306 134.1016928 0.160075397 0.160075397 0.160075397 9.128786952 0.160075397 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA DIMBOA 0.389274891 0.389274891 0.389274891 0.389274891 6.379304393 0.389274891 0.389274891 0.389274891 4.83887852 7.224749634 0.389274891 0.389274891 9.164115841 0.389274891 0.389274891 0.389274891 0.389274891 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA diosmetin 1 30.30554562 4.69445438 0.092338183 0.340193881 3.011581053 0.683588703 0.092338183 0.358998036 0.497116599 0.690173077 0.305793811 0.438379164 0.092338183 0.092338183 0.092338183 0.092338183 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA diosmin (diosmetin 7-rutinoside) 0.187040891 0.510317078 23.19186461 1 0.203349934 7.014917585 172.1793879 3.836364585 0.187040891 0.187040891 0.187040891 1.691803735 0.36241673 216.6032433 0.187040891 0.736776804 0.632858112 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA docosadioate (C22-DC) 0.281721019 0.281721019 0.819950671 6.320112609 0.806156938 2.848410108 2.922535855 3.980991056 0.728418745 0.983009044 0.913849373 1.086474501 0.281721019 0.928714384 0.341629504 3.992285142 0.281721019 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dodecanedioate (C12-DC) 0.742212816 0.394136146 2.354814602 0.802029152 1.231690402 11.89316163 0.452918176 6.423592926 1.640826966 1.894781839 1.227983642 4.242984061 3.958717461 0.41325585 0.52747187 8.671312073 0.487851395 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA dodecenedioate (C12:1-DC)* 50.21735515 13.20833167 15.55988534 15.4117142 1.00206421 34.88048451 23.79086276 22.25703037 0.96869732 1.082811694 13.92111236 26.65074194 1.21715511 12.19061666 6.299527794 26.0065008 7.762229823 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA eicosenedioate (C20:1-DC)* 0.320852651 0.320852651 0.503102148 1.82596883 0.619145456 0.320852651 0.388680878 0.785985591 0.914342872 0.987861748 0.320852651 0.320852651 1.165218097 1.143820711 0.320852651 0.320852651 1.138738325 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA emodin 0.273759832 1.049596224 0.391966439 0.273759832 0.273759832 55.48697431 0.273759832 1 0.273759832 0.273759832 0.273759832 10.35750393 0.273759832 0.273759832 0.273759832 210.2087992 0.273759832 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA eriodictyol 0.205618536 15.94638723 0.205618536 2.208659909 0.205618536 0.205618536 0.587287976 0.205618536 0.205618536 0.789522127 1.101159952 1.379868626 0.205618536 0.205618536 0.205618536 0.205618536 0.205618536 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA ferulate 1.223719852 1.408861524 2.545906226 1.960949651 14.29566521 1.118067106 1.488628096 2.779250271 12.12621224 14.60927628 0.810019238 1.033071541 1.855603687 0.99516948 0.303435865 0.922866777 0.466019684 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA ferulic acid 4-sulfate 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 0.312957326 2.13375768 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA feruloylquinate (1) 264.2705191 124.9399436 42.07469055 15.76757861 0.43097552 20.08329452 33.19570347 50.37735692 0.225767952 0.335350944 78.57814259 75.59855012 0.130006479 46.28230258 54.5371443 25.08328783 63.16274613 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA feruloylquinate (2) 297.8816415 530.5995852 50.50284328 32.95112865 0.481742212 38.05154749 26.30490123 161.7830068 0.173816476 0.244171483 87.82639697 73.52480014 0.051704557 88.451032 49.66610016 88.6824188 210.4367552 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA feruloylquinate (3) 145.3260344 50.96591719 22.4317704 6.841467986 0.48022635 8.520210169 11.32724796 27.26981479 0.264485135 0.382114583 30.53054266 49.80427698 0.133360149 28.03666536 36.70951338 15.899068 39.11551998 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA feruloylquinate (4) 140.5217195 90.17606177 19.36128375 18.69995665 0.474312742 12.3248004 15.27197759 24.69950952 0.29678518 0.363779867 69.86984811 38.28226532 0.185194761 25.97638215 38.81484801 13.99172238 57.68273072 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA feruloylquinate (5) 113.3577386 101.3588304 18.78109615 8.455177425 0.444042263 8.610239051 7.41910404 55.91740113 0.287228527 0.352580671 34.48857156 43.77881046 0.107359235 33.07277874 35.40367943 20.05352446 68.96468725 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA flavone derivative C26H28O14 (1)* 27.72517053 40.10878375 21.33569267 12.80284988 0.309721779 2.681932378 0.909549107 0.733251923 0.309721779 0.309721779 8.75786166 2.218438635 0.309721779 3.341775106 0.309721779 1.599321754 55.26982818 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA flavone derivative C26H28O14 (2)* 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 0.096971091 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA flavone derivative C26H28O14 (3)* 51.72816233 56.93158227 20.38481186 8.084058759 0.790729328 18.1914766 0.881206813 9.840341116 0.579115705 0.952627839 3.542348296 5.661032387 0.949050207 17.81681348 1.140673424 7.465481742 41.46097478 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA flavone derivative C26H28O14 (4)* 2.675514342 5.484501586 8.868821657 0.578930276 0.062730157 3.341604953 0.068310939 1 0.062730157 0.094616198 1.017474981 2.312962609 0.062730157 3.052229703 0.133838252 0.968643621 4.133973567 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA formononetin 0.048501583 18.28647827 3557.633333 3627.639989 1.385247543 104.0736017 1112.400647 791.8688243 0.843872832 1.014951467 133.922868 298.0677781 0.930808584 0.17871195 42.3969879 931.5307642 2.733032176 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA galactosylglycerol 6.328176143 2.178635544 10.03830884 7.34071326 2.214832626 6.576060384 6.709458197 11.71123784 2.226491623 2.388275811 3.183605808 9.81252086 0.208180429 6.052014728 3.179423348 6.800601998 1.342779858 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA genistein 0.132171509 0.132171509 56.25131432 180.8765686 2.065817167 9.588202401 5444.96633 20.61617954 2.618464736 2.982739946 1.724477575 10.67195329 1.770555756 0.132171509 0.767570471 258.1278257 0.132171509 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA genistein sulfate* 0.781196668 0.781196668 0.781196668 0.781196668 0.781196668 1.096349407 0.781196668 24.77148195 0.781196668 0.781196668 0.781196668 0.781196668 0.781196668 0.781196668 0.781196668 0.781196668 0.781196668 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA gentisate 0.242594475 0.293605485 0.344655596 0.242594475 1.428199647 0.854044472 0.431914357 0.985180261 1.345246474 1.289677885 1 0.242594475 0.442693534 0.794578695 0.242594475 0.631513777 0.955636367 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA gentisic acid-5-glucoside 37.47057123 64.39098854 29.6259837 39.56563177 0.144843246 34.97725428 124.8160536 44.86479601 0.071322326 0.080528288 41.7735257 15.72632191 0.071322326 92.1205302 5.701708426 60.44231339 138.8988377 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA glucosylglycerol 0.028668967 0.028668967 0.028668967 0.028668967 2.395991382 0.028668967 0.028668967 0.028668967 1.799818397 2.685564671 0.028668967 0.028668967 0.381761414 0.028668967 0.028668967 0.028668967 0.028668967 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA glycitin (glycitein 7-O-glucoside) 0.057658735 0.057658735 6.533154082 7.052174442 0.057658735 1.818265863 1.790040764 1.096516323 0.057658735 0.057658735 0.198704835 0.903483677 0.057658735 0.057658735 0.057658735 4.826054317 0.057658735 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA guanosine-2',3'-cyclic monophosphate 0.443588543 0.335553793 5.903051619 0.963491442 0.474362773 0.71016792 1.036508558 2.612282932 0.335553793 0.335553793 0.335553793 0.489988818 0.335553793 0.641040589 0.335553793 0.727103304 0.502002236 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA heptadecatrienoate (17:3)* 0.333537234 0.333537234 0.333537234 0.794516073 0.333537234 0.940189924 0.423540381 0.693971482 0.333537234 0.527933342 0.333537234 0.68357257 0.401970508 0.505021291 0.333537234 0.37293551 0.333537234 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA hydroquinone beta-glucopyranoside 7.26781887 11.63719564 2.867160748 5.620707334 0.12943259 4.794150354 1.91463807 4.347370818 0.12943259 0.12943259 4.7838672 1.485616071 0.12943259 3.259868523 0.962177091 11.13388226 3.260823387 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA indoleacetate 0.132295561 0.132295561 0.132295561 0.132295561 4.740715416 0.132295561 0.951248969 0.132295561 4.814077933 5.032259143 0.132295561 0.132295561 3.736969625 0.132295561 0.132295561 0.132295561 0.169656859 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA indoleacetylaspartate 0.087472894 0.087472894 0.087472894 0.382539745 2.115083053 2.322464669 1.952970812 1.165889295 1.618513234 1.924997055 1.900458569 0.087472894 1.030753098 0.684765109 0.087472894 7.560971708 0.087472894 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA isoformononetin 0.098970566 0.098970566 15.93543225 0.098970566 0.098970566 0.098970566 0.098970566 1.023213988 0.098970566 0.098970566 0.098970566 0.098970566 0.098970566 0.098970566 0.098970566 0.976786012 0.098970566 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA isorhamnetin 3-rutinoside 18.95357528 25.82470955 310.5159899 66.25153911 0.196808001 20.3375554 24.73129716 335.0678285 0.16346269 0.16346269 27.54187927 938.3418853 0.16346269 406.9714217 366.6862798 142.3316685 4.097173314 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA isovitexin (apigenin 6-C-glucoside) 0.868620929 9.164147706 10.22896475 13.11340702 1.132255625 1.478027882 4.41972263 1.407701198 1.034853385 1.391653948 5.247450992 0.304221824 1.236037726 6.874281475 0.046769992 0.925784854 7.055915967 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA jasmonic acid 2.056492967 0.398763392 0.563013475 1.52226127 0.398763392 2.317546024 1.16061939 3.328663083 0.398763392 0.398763392 1.985438437 1.126678614 0.398763392 0.443650554 0.398763392 1.643982591 0.780932654 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA kaempferin (kaempferol 3-O-rhamnoside) 1.045179802 0.291191499 1.238722128 13.60075985 0.048479127 0.687980052 99.52338019 0.36347235 0.048479127 0.048479127 1.38427751 4.502054898 0.048479127 0.106794127 5.000558945 12.3056278 0.563371119 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA kaempferol 3-O-glucoside/galactoside 15.60137589 0.044871874 4.163141527 13.8691893 0.10438085 5.262924659 49.23233901 7.858811314 0.093879597 0.245075955 0.044871874 12.67387653 0.074961895 2.436235487 4.703046391 0.044871874 0.044871874 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA kynurenate 2.91724162 1.343883753 1.408849505 1.869080017 1.691995309 1.16201102 7.71929676 2.648156125 1.784265002 2.721530176 3.178947133 1.14699211 2.128318066 1.632382783 0.713592463 3.985528861 0.420160995 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA lactobacillic acid 0.09961089 0.224694462 0.275980799 0.09961089 1.804027492 0.501357206 2.172375177 0.176577167 3.522958843 7.160223839 0.228796165 0.09961089 9.813357447 0.440674057 0.379629877 0.09961089 0.09961089 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA lariciresinol 4-O-glucoside 5.276581821 10.93255258 4.014943813 7.010616933 0.122743479 4.626968815 4.478664591 7.354149743 0.122743479 0.122743479 6.135278455 2.489010741 0.122743479 3.233318666 0.122743479 13.63996638 3.60487183 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA liriodendrin 0.246273365 1.156239913 0.62743185 1.458354118 0.246273365 0.246273365 0.246273365 0.541579859 0.246273365 0.246273365 4.259786085 1.689097391 0.246273365 1.139220634 1.164412101 1 0.786121952 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA luteolin 6-C-glucoside 1.32855051 3.158814963 28.80060492 1.838960592 0.050559712 8.29754991 4.298182837 17.66879136 0.050559712 0.050559712 17.36780316 4.127712743 0.050559712 12.69564793 0.050559712 3.832887377 73.16466093 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA luteolin 7-rutinoside 0.066506637 0.066506637 0.066506637 0.066506637 0.066506637 0.066506637 0.066506637 0.066506637 0.066506637 0.066506637 1.933493363 0.066506637 0.066506637 0.066506637 0.066506637 0.066506637 0.066506637 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA luteolin 8-C-glucoside 0.84091094 6.997710721 0.054164535 1.643797076 0.054164535 1 0.054164535 1.045431294 0.054164535 0.054164535 2.940611607 0.156160808 0.054164535 0.651661783 0.054164535 0.054164535 2.626949683 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA maltitol/lactitol/cellobiotol/palatinol 10.16583147 1.860525179 0.256018893 0.562284917 7.432266888 1.479485721 5.862350385 4.779863101 6.235487475 7.367342707 10.443662 0.040192221 0.643737061 1 0.040192221 7.278869093 0.040192221 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA matairesinol 0.225690976 0.225690976 0.225690976 1.774309024 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 0.225690976 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA methyl 3-(4-hydroxyphenylacrylate) 0.56715977 0.685476579 0.56715977 9.728410686 0.56715977 0.56715977 0.56715977 0.56715977 0.56715977 0.56715977 0.56715977 0.56715977 4.755599558 1.314523421 0.56715977 0.56715977 0.56715977 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA methyl-4-hydroxybenzoate sulfate 0.701186568 1.084636662 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 0.701186568 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA N-[3',4'-dihydroxy-(E)-cinnamoyl]-tyrosine 0.063058522 0.063058522 1 4.25746605 0.063058522 2.6715702 0.063058522 0.343536298 0.063058522 0.063058522 0.063058522 0.063058522 0.063058522 0.063058522 0.063058522 6.002887127 0.075547765 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA N6-acetyllysine 0.495004577 0.403764757 0.807592104 0.164305218 3.584124178 1.185311813 0.571426336 0.80815541 2.887683172 4.174867193 0.620629494 0.164305218 2.490060008 0.747999092 0.164305218 1.074536251 0.497868046 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA N-acetyltyrosine 0.238995669 1.249025686 0.238995669 0.560484463 1.970609637 0.595622757 0.238995669 0.238995669 1.518902051 2.374332673 0.238995669 0.238995669 3.438378545 0.238995669 0.238995669 0.238995669 0.238995669 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA naringenin 3.56941401 37.17551614 8.035458308 10.90059695 1.569200749 1.236743565 49.12474564 4.04994233 1.505485268 1.736461882 1.305822577 11.57309277 2.736648486 3.337950449 0.215575567 4.282898724 2.028911175 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA naringenin 7-O-glucoside 7.127286408 11.60914031 4.103008469 17.82134021 0.173777209 3.153016034 27.86165214 4.66484013 0.173777209 0.173777209 6.751606057 3.139644153 0.173777209 0.943523225 0.173777209 6.583332993 0.173777209 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA N-lactoyl isoleucine 0.21755905 0.21755905 0.21755905 0.21755905 13.76413382 0.21755905 0.21755905 0.21755905 9.873276997 12.00791716 0.21755905 0.21755905 24.47633165 0.21755905 0.21755905 0.21755905 0.21755905 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA N-succinyl-isoleucine 0.116087649 0.116087649 0.116087649 0.116087649 2.785016451 0.116087649 0.116087649 0.116087649 2.033737002 2.928910672 0.116087649 0.116087649 1.422606428 0.116087649 0.116087649 0.116087649 0.116087649 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA N-succinyl-leucine 0.168339209 0.168339209 0.168339209 0.168339209 9.808930078 0.168339209 0.168339209 0.168339209 7.81553734 9.992273504 0.168339209 0.168339209 5.181396933 0.168339209 0.168339209 0.168339209 0.168339209 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA N-succinyl-phenylalanine 0.189292488 0.189292488 0.189292488 0.189292488 15.18661034 0.189292488 0.189292488 0.189292488 10.70595053 15.04147748 0.189292488 0.189292488 5.712263157 0.189292488 0.189292488 0.189292488 0.189292488 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA phenylacetylaspartate 0.639658466 0.323552693 0.861843616 1.967755226 0.977430954 7.693072864 5.798199663 5.94835649 0.482624752 1.022569046 1.081775644 2.232784821 0.180464565 0.565670142 0.032793196 11.0336496 0.032793196 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA phenyllactate (PLA) 0.393674321 0.282430154 0.282430154 0.372525338 71.91282918 0.379854244 0.282430154 0.282430154 65.10574492 75.61524269 0.282430154 0.282430154 250.8100549 0.282430154 0.282430154 0.282430154 0.282430154 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA p-hydroxybenzaldehyde 10.85756038 80.83433735 1.240571877 1.948413517 0.860658387 1.916797326 1.995884222 13.90091874 0.817396298 0.973991858 1.302535484 0.793592177 0.684512021 0.827532734 0.338862299 1 11.5163187 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA pinoresinol 3.379429113 3.216181599 0.797616997 4.867837 0.314924441 0.314924441 3.591004004 2.056076979 0.376178585 0.49845008 2.518103931 0.314924441 0.314924441 0.60292978 0.314924441 1.153991045 1.842274078 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA pyroglutamylalanine* 0.283652174 0.283652174 0.283652174 0.283652174 80.40792391 0.283652174 0.283652174 0.283652174 84.38779348 75.76468478 0.283652174 0.283652174 16.33948913 0.283652174 0.283652174 0.283652174 0.283652174 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA quercetin 3alpha-arabinofuranoside 0.460621358 0.460621358 0.460621358 0.460621358 0.460621358 0.460621358 73.13707199 0.460621358 0.460621358 0.460621358 0.460621358 0.460621358 0.460621358 0.460621358 0.460621358 0.460621358 0.460621358 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA quercetin 3-galactoside 0.483124254 0.127017957 1.05343074 34.95927311 0.127017957 28.04910832 13.56888506 39.94252565 0.127017957 2.194382391 1.137900128 6.504146241 0.127017957 0.187867115 0.20774478 78.01770705 0.127017957 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA quercetin 3-glucoside 11.95998976 4.341606657 4.977290343 23.24274719 0.042993099 14.95815659 38.52193458 7.703624761 0.042993099 0.042993099 8.183245022 17.80555282 0.042993099 4.751559542 8.020551195 41.10521037 0.336943297 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA quercetin 3-O-alpha-arabinopyranside 0.104276406 0.104276406 0.104276406 0.697290742 0.104276406 0.705208123 0.209665157 1 0.104276406 0.64529626 0.104276406 0.104276406 0.104276406 0.104276406 0.104276406 5.30940714 0.104276406 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA quercetin-3-glucuronide 178.9014732 96.58332713 2.381220132 3.128233674 0.23858579 184.5557853 131.6979169 9.154218493 0.166133546 0.268633783 149.5280664 25.13851474 0.146371745 0.289108692 1 312.8738338 0.666075831 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA quercetin-3-sulfate 0.091342016 0.091342016 0.091342016 1.494425299 0.091342016 1 14.91256277 5.178061433 0.091342016 0.091342016 45.96521918 0.091342016 0.091342016 0.091342016 0.091342016 0.427096869 0.126318903 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA quercitrin (quercetin 3-rhamnoside) 12.40363489 0.0397176 0.6012208 42.55654572 0.0397176 23.28181284 314.1785765 8.418297552 0.0397176 0.464822056 13.15520525 8.736866431 0.096349637 0.524681131 0.877758405 145.5510786 0.0397176 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA raffinose 0.616386147 1.404045417 0.722637296 0.708412492 0.029585299 0.659955331 0.920611792 0.753175469 0.017784549 0.043437757 1.031501351 1.159898431 0.004528504 0.968498649 0.839711154 0.718257626 0.384809055 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA rhoifolin (apigenin-7-neohesperidoside) 16.92827325 14.22264871 1.297756774 2.882326447 0.222816771 1.053569868 19.54193696 1.551428821 0.222816771 0.222816771 34.51621751 0.289757258 0.222816771 4.608097661 0.222816771 0.269462688 9.331435409 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA rosmarinate 0.201480419 1.632657795 0.201480419 0.805426095 0.201480419 20.99017272 0.201480419 17.86422109 0.201480419 0.201480419 1636.125836 0.201480419 0.479596786 2.622756701 0.201480419 0.813777178 1.186222822 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA rutin (quercetin 3-rutinoside) 4.750931732 4.488321773 64.80752717 11.40492324 0.061095471 5.742980435 4.640723948 50.43426589 0.061095471 0.061095471 27.56098921 233.1865436 0.313964591 69.04883664 102.8493273 37.90735037 1.78297255 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA rutinose 0.360358295 1.450583101 0.360358295 0.360358295 0.360358295 0.360358295 0.360358295 0.360358295 0.360358295 0.360358295 25.31111559 0.360358295 0.360358295 1.337419319 0.360358295 0.360358295 0.360358295 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA salicin (salicyl alcohol glucoside) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA salicylate-glucoside 22.63328623 7.989141333 18.38035414 51.95179004 0.241308636 33.45713193 52.13067941 69.70940882 0.16646381 0.145224472 39.31391737 17.09013603 0.060043276 18.18871044 0.567073313 52.82086114 12.56410274 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA salidroside 11.71272294 7.300670717 6.773161288 1.949204502 0.18041129 10.58866545 8.475511898 33.71510043 0.072059966 0.072059966 432.8678768 1.830401101 0.072059966 8.930606953 0.870307419 3.019114394 1.337662031 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA secoisolariciresinol 0.327898806 0.327898806 0.327898806 0.9145219 1.0854781 0.327898806 0.327898806 0.327898806 1.733459974 1.750789824 0.327898806 0.327898806 4.475230709 2.010198291 0.327898806 0.327898806 0.783344669 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA sinapate 0.510143567 0.515000249 1.680596739 1.450782544 3.145750226 0.704823261 0.375130661 1.646137765 3.799972979 3.495616187 0.265816214 1.297181987 2.480448834 0.265816214 0.265816214 0.265816214 0.265816214 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA sinapoyl aldehyde 1.396683743 1.799381612 0.907472188 2.525647943 0.707150868 0.707150868 0.707150868 1 0.707150868 0.707150868 1.301700567 0.707150868 0.707150868 2.34232623 0.898360059 0.809051502 0.965158083 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA soyasaponin I 2.730484562 0.591596976 8.212482939 5.642705544 4.012271169 40.3897213 4.053657782 32.21529012 4.472349123 9.026971947 9.418575255 22.0470514 0.080691876 0.141304297 0.349687856 24.87884082 0.137546141 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA soyasaponin II 5.228716346 1.315826987 3.181021887 7.607725618 0.374001743 28.24513962 0.166475301 12.76426616 0.372828712 1 7.39749549 9.534221151 0.018632743 0.018632743 0.165010046 14.36166297 0.078724748 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA soyasaponin III 0.039152702 0.19046577 4.261974044 0.093210372 0.371570214 17.38705437 3.277806948 12.59290918 0.35661189 0.921144794 6.103802758 7.74739888 0.039152702 0.039152702 0.089968783 5.628029227 0.04230227 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA sulfate* 2.931584849 2.493722936 3.625202706 1.973818885 2.378557621 2.692476139 2.808041584 3.061932269 2.486213727 2.388913644 2.2244808 5.162126391 3.749157986 4.015297623 4.956322088 4.55845297 2.278342055 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA syringic acid 1.050328228 0.277595359 0.607335315 1.160832766 4.249799647 0.470758478 1.116285263 0.337241582 4.002622806 4.753247732 1.144055853 0.277595359 7.608131703 0.934969991 0.277595359 0.795202577 0.830042683 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA tyrosol sulfate 21.69066337 26.71733287 0.053851248 0.053851248 0.053851248 0.15993853 1.902796398 0.714261651 0.053851248 0.053851248 1 0.053851248 0.053851248 0.053851248 0.053851248 0.053851248 0.053851248 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA uridine-2',3'-cyclic monophosphate 0.478651204 0.241893125 5.841850275 1.576866724 0.241893125 0.536090454 1.638984878 3.899144389 0.241893125 0.241893125 0.26273049 0.64062284 0.241893125 0.716784618 0.241893125 0.904155033 0.482715008 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA valylleucine 0.341541627 0.547881549 2.23835403 3.876564039 11.49154824 0.562398413 0.916687486 2.295430965 11.10933353 9.644902638 0.229098391 1.014158278 18.73232714 0.566913072 0.476475862 1.142435153 0.811971489 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA vanillate 1.381386238 1.041396194 1.179996229 1.106292758 10.79085808 1.15027632 1.809486111 2.353961494 9.717655773 11.54326749 0.835313924 0.67318124 13.87311872 1.025375916 0.208430098 0.494093903 0.835106663 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA vanillin 2.120231755 1.131308905 1.353369595 1.228053131 0.668575501 2.784275695 1.929934544 2.133620781 0.791236145 2.060314444 2.534383842 0.988536355 1 1.266340924 0.353592982 1.255090028 2.463676593 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA vitexin (apigenin 8-C-glucoside) 9.480775699 45.06616831 1.155111548 30.06280158 0.261957229 2.642268628 9.606385152 4.638691283 0.182740096 0.260058533 10.36531044 0.844888452 0.36191542 2.579844269 0.161024542 0.381298469 12.62015699 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-18410 18.67016833 17.73958807 1.716591852 1.211746168 0.600767718 3.173057202 57.15115857 4.002221644 0.270652089 0.694706456 44.47117381 0.694465165 0.193365378 2.193636095 0.193365378 12.66444797 0.193365378 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-19924 2.61259365 1.44133685 0.247597498 1.401877273 0.568720441 0.774707457 2.065461195 0.247597498 0.585717199 0.694689829 1.261489584 0.247597498 0.247597498 2.017805813 0.247597498 1.618283354 0.686895263 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23201 0.636474122 0.704248909 2.390909509 1.917066489 2.305458483 5.279863018 0.374846669 2.999863543 1.609760734 2.296848947 1 4.24504834 0.072936057 1.528273517 1.543432971 4.726596779 0.589950445 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23208 28.79442573 82.25017758 14.25897133 16.5302817 0.113870482 27.13574673 20.93456697 17.00847963 0.054162628 0.08009875 36.24675226 8.044240258 0.054162628 25.60864095 2.930571823 35.30907409 98.00155007 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23216 2.717131046 2.425267705 2.609528765 2.747801991 1.743911857 2.706517834 0.79134507 2.848478842 1.117521712 1.878146281 6.36829086 2.93243472 0.114391433 5.681153495 2.512993958 5.489318648 1.060160809 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23230 0.914309663 1.926323934 0.485417383 0.685490457 3.254126547 1.035838635 1.010445323 0.654229711 2.883328318 3.447536967 1.998850155 0.893214838 3.818195495 1.366951083 0.466084938 0.290266076 1.5 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23231 0.510319293 0.997992149 0.49933694 2.578747617 0.044134173 0.877802951 0.56636567 2.006248788 0.044134173 0.091518005 0.430646041 0.782608905 0.044134173 0.54243286 0.29804358 1.91121855 0.31861592 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23240 0.260859357 0.382362705 0.426277821 0.576819069 2.200674434 0.476184307 0.510343208 0.753839739 2.137202354 2.279282817 0.22470873 0.284140684 2.339046725 0.475807823 0.22470873 0.378946005 0.536923837 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23301 3.200211744 13.64660318 1.148442437 1.699825527 0.185978426 1.652647613 0.8503638 0.824381917 0.225880332 0.238968503 15.71330262 1.008864089 0.185978426 1.519508019 0.825672909 1.631219312 5.316698086 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23302 2.53583736 6.784938576 1.249851664 1.425484247 0.103081002 3.981630467 1.293172312 1.176964683 0.061147988 0.098063888 4.582474739 2.211001552 0.033948452 1.235341056 0.940447171 6.514575643 1.149792184 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23368 4.697701133 3.004379478 2.13486639 0.174705283 0.367847451 12.03872607 0.921571443 6.321891647 0.360804388 0.464195971 102.4218658 0.650029436 0.174705283 0.932046293 0.174705283 1.910062749 0.174705283 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23447 0.845553781 0.918018592 6.245713087 9.050755772 2.788243515 20.06608011 5.811615848 11.19409589 1.826670827 2.90408818 3.195590273 7.455892511 0.067076667 0.910264856 0.322309906 14.78817417 0.340829264 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23610 27.09525529 39.67947607 9.400682818 19.42892128 0.100949817 14.2190248 27.36422866 10.05733044 0.073915042 0.084336769 36.85010833 11.82603243 0.073915042 17.24276147 11.07015298 32.31285098 19.33712604 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23911 2.345144333 3.277334598 1.152110048 1.781868405 0.591241861 2.006349016 2.032412622 1.262222774 0.471174345 0.591946154 4.244490494 1.612677624 0.107456818 1.240841486 1.929292244 3.395984448 0.979701741 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23919 4.746688235 2.397539973 1.260680009 1.489480277 0.35730561 4.153924305 2.60664227 1.79334392 0.35730561 0.35730561 1.750594293 1.511565283 0.35730561 1.365512275 0.35730561 2.949763762 0.892701788 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23925 0.932479031 0.957490702 0.269827885 0.85536599 4.391121685 1.601665437 0.772003795 0.640545709 3.948184734 5.273637609 1.08950594 0.269827885 3.828547335 0.269827885 0.269827885 1.689123462 1.014440814 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23926 6.542780591 4.192343654 1.432269539 3.038316008 0.068660701 3.338190516 2.827363735 1.842417064 0.068660701 0.068660701 4.872323773 3.162695927 0.068660701 2.021426953 1.255659043 4.515301838 1.444316011 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23931 0.956608555 9.998834774 1.323604575 0.42093806 0.117513089 0.117513089 1.205921999 1.36689009 0.117513089 0.117513089 0.46722933 1.558302371 0.117513089 3.78990702 2.304237982 1.043391445 0.310654672 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23933 2.521243238 0.836722216 1.047477734 0.62168337 0.170589476 1.076388417 2.33480759 3.6203855 0.170589476 0.170589476 1.875046927 1.44887357 0.170589476 2.528007894 1.209936751 1.537736557 0.170589476 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23934 2.361330777 8.999960061 0.73620668 1.073471181 0.168486757 0.257813837 1.057803567 1.522668401 0.168486757 0.168486757 1.411859688 1.161782662 0.168486757 2.051966725 1 0.880552988 2.87158947 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23939 3.123958613 8.171018881 2.024240369 0.079990647 0.825561466 6.353131467 1 3.411774128 0.71552347 0.839899456 9.887101187 1.924864675 0.173120945 5.519690185 2.090908985 0.079990647 16.99763722 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23941 2.253932762 2.769841374 1.204168201 0.165886252 0.433774399 2.669029831 3.106131951 1 0.376387647 0.459574104 0.999250276 1.763225391 0.310056821 0.279653549 0.165886252 2.905054717 0.805144157 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23942 6.188422245 10.61150881 4.619924846 6.910922643 0.378819836 6.976106987 10.33996311 7.031178606 0.3120826 0.354022402 16.60030418 4.255674819 0.024236686 12.71392818 3.950315687 5.874113167 8.787371686 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23944 1.267071164 7.097582313 1.153477063 1.827941599 0.031755915 4.034836839 3.86955309 2.272693463 0.031755915 0.031755915 6.228240535 2.955676676 0.031755915 0.216446527 0.213082445 4.34930239 0.846522937 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23945 1.005775514 1.4252736 0.827026332 2.964208126 0.031909637 3.477187347 0.994224486 1.626318588 0.031909637 0.031909637 1.490827724 2.075131878 0.031909637 0.332584597 0.031909637 2.801395723 0.155226746 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23947 4.485137223 0.941909895 0.923795537 1.040198862 0.25323616 1.279425989 2.753434995 3.040022994 0.25323616 0.25323616 1.810874127 1.696678334 0.25323616 2.753728983 0.25323616 1.608951921 0.637304659 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23950 0.490174017 0.490174017 0.490174017 0.490174017 0.490174017 0.499462807 5.960137725 1.003739203 0.490174017 0.490174017 0.490174017 0.833157089 0.490174017 0.490174017 0.490174017 0.543817202 0.490174017 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23951 6.731416836 2.86916118 6.318962545 7.333750273 0.033983059 9.353677882 5.429768747 12.18160571 0.033983059 0.033983059 4.66254931 15.68230779 0.033983059 8.160119692 7.309289607 19.77239742 0.911227169 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23957 8.787201329 0.765199287 0.427830436 0.073415156 0.073415156 2.193994407 4.812564817 3.334385096 0.073415156 0.073415156 34.62565211 0.073415156 0.073415156 0.073415156 0.073415156 0.073415156 1.156736817 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23959 1.717627257 2.002323173 4.084418467 10.41137541 0.207898047 21.92157073 15.42449689 15.67239938 0.146459751 0.244695176 8.419432524 22.2412881 0.22842187 2.406381326 0.823117046 30.75741344 0.510728026 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23961 12.85657626 18.42460556 2.797878446 10.34101634 0.065439887 4.373284054 7.597288877 7.62614871 0.065439887 0.065439887 6.203226995 2.760637359 0.065439887 3.184204473 0.065439887 11.25250734 2.431376665 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23965 19.35808855 12.67335649 6.670107071 9.447944587 0.090340051 51.65816246 11.22921858 27.25879298 0.090340051 0.090340051 16.29314339 58.04953921 0.090340051 4.594253347 2.370985486 61.00585654 0.680250378 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-23974 5.472742064 2.864246086 2.283830842 2.099758039 0.225987498 3.65470083 2.694715149 3.926781108 0.213904752 0.328298184 2.50054141 4.484288641 0.081845969 4.371317468 2.508697626 4.32536659 1.879854646 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-24639 1.148649569 0.424743851 4.528934393 15.10183739 0.020346928 30.81927619 1.164648868 23.87031623 0.020346928 0.020346928 10.03953146 10.24631646 0.020346928 0.289969251 0.095590469 21.49651534 1.809271663 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-24840 0.079179734 0.079179734 0.079179734 0.079179734 5.077471599 0.079179734 0.079179734 0.079179734 3.550765046 5.484848211 0.079179734 0.079179734 0.41449836 0.079179734 0.079179734 0.079179734 0.079179734 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-24842 0.157296352 0.805225619 0.52221808 0.431665545 0.157296352 0.841759434 0.851148309 0.502709168 0.157296352 0.157296352 0.261673147 1 0.157296352 2.327133802 1.304579195 0.814188388 0.157296352 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-24996 4.82095321 0.394595674 3.141416056 1.499894913 0.080411754 9.027713657 1.406473572 9.929229453 0.066682059 0.07347257 7.166907507 5.377719591 0.002456269 5.829400846 0.676928019 10.43898388 1.281102432 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-25242 3.49063118 0.046049563 2.149541675 5.764941992 1.17915395 4.096202069 19.99752821 7.560566981 1.52699948 1.20126356 0.807442773 0.306419052 0.017675423 1.239037406 0.088034231 3.044840972 0.018033076 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-25260 12.29850138 49.47293294 9.155402104 50.35776494 0.305663602 9.564933306 19.51413597 21.5626548 0.080303466 0.185360582 35.9273502 5.374175227 0.069701141 82.35711154 2.32084249 18.46417352 108.887521 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-25365 7.454992064 3.785702471 2.152909794 2.439141895 0.122011817 3.037967913 3.619236982 2.996846858 0.122011817 0.122011817 14.76417594 1.808084149 0.122011817 2.762905536 1.119791245 19.21456498 1.598094038 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-25367 0.154894409 0.778093343 0.551995911 0.497694709 0.154894409 0.46243817 1.627097669 0.517684852 0.154894409 0.154894409 0.417431142 0.607801121 0.154894409 1.825224962 0.671973278 0.88226039 0.154894409 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-25840 0.197616974 1.083941015 1.310316078 1.559463664 0.398120956 10.6588228 0.826611498 4.907609507 0.371509457 0.476642608 3.100535092 6.58641115 0.197616974 0.383530363 0.980207815 9.775833748 0.675553758 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA X-25967 0.652595129 0.416662648 1.01687069 2.109637672 1.808817215 1.619255595 1.264201851 0.963179323 1.413339947 1.748227854 0.628961926 0.127645015 1.095403099 0.127645015 0.127645015 1.545618833 0.684967933 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG PUBCHEM INCHIKEY SMILES (14 or 15)-methylpalmitate (a17:0 or i17:0) C16995 818,117,903,417 IIUXHTGBZYEGHI-UHFFFAOYSA-N CC(CCCCCCCCCCCCCC(O)=O)C (16 or 17)-methylstearate (a19:0 or i19:0) 3083779 YETXGSGCWODRAA-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCCC(C)C)=O 10-nonadecenoate (19:1n9) 5312513 BBOWBNGUEWHNQZ-KTKRTIGZSA-N O=C(O)CCCCCCCC/C=CCCCCCCCC 12,13-DiHOME C14829 10236635 CQSLTKIXAJTQGA-FLIBITNWSA-N CCCCCC(C(C/C=CCCCCCCCC(O)=O)O)O 13-HODE + 9-HODE C14767,C14762 53,128,305,282,945,100,000,000,000,000,000 HNICUWMFWZBIFP-IRQZEAMPSA-N OC(CCCCCCC/C=CC=C[C@H](CCCCC)O)=O 1-linolenoylglycerol (18:3) 53480978 XQBHBEXBUZDCRY-QNEBEIHSSA-N O=C(OCC(O)CO)CCCCC=C/CC=C/CC=C/CCCCC 1-linolenoyl-GPG (18:3)* AZCURGXIIHFART-RDJXZBMQSA-N [H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CC/C=CCC)=O)(O)=O 1-linolenoyl-GPI (18:3)* MLBWOYIGPAJIRN-RUTOYPMBSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OCC(O)COC(CCCCCCC/C=C/C/C=C/C/C=C/CC)=O)=O)([C@@]1(O)[H])[H])O 1-linoleoylglycerol (18:2) 5283469 WECGLUPZRHILCT-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(OCC(O)CO)=O 1-linoleoyl-GPC (18:2) C04100 11988421 SPJFYYJXNPEZDW-UTJQPWESSA-N O=P(OCC(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)([O-])OCC[N+](C)(C)C 1-linoleoyl-GPE (18:2)* 52925130 DBHKHNGBVGWQJE-HZJYTTRNSA-N O=P(OCC(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)(O)OCCN 1-linoleoyl-GPI (18:2)* 11124828 SAHCQBPGXQFTRA-WNOZMNFTSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O 1-linoleoyl-GPS (18:2)* GPCWGPPYPPUKIJ-VNLYIJPESA-N O=P(O)(OCC(O)COC(CCCCCCCCCC/C=C/C/C=C/CC)=O)OC[C@@H](C(O)=O)N 1-myristoylglycerol (14:0) C01885 10957631 DCBSHORRWZKAKO-UHFFFAOYSA-N O=C(CCCCCCCCCCCCC)OCC(O)CO 1-oleoylglycerol (18:1) 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N O=C(OCC(O)CO)CCCCCCC/C=CCCCCCCCC 1-oleoyl-GPC (18:1) C03916 16081932 YAMUFBLWGFFICM-PTGWMXDISA-N O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O 1-oleoyl-GPI (18:1) 86289645 UGDOFRYHDCDVHD-JCASDCETSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCC/C=CCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O 1-oleoyl-GPS (18:1) 85036846 JZWNYZVVZXZRRH-YFKVPUFHSA-N CCCCCCCCC=C/CCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)O)=O 1-palmitoleoylglycerol (16:1)* KVYUBFKSKZWZSV-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCC(OCC(O)CO)=O 1-palmitoyl-GPG (16:0)* 3300276 BVJSKAUUFXBDOB-UHFFFAOYSA-N O=P(OCC(O)CO)(O)OCC(O)COC(CCCCCCCCCCCCCCC)=O 1-palmitoyl-GPI (16:0) 71296207 UOXRPRZMAROFPH-AQFLIPHUSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O 1-palmityl-GPE (O-16:0)* OKXWJISJKQKUTN-OAQYLSRUSA-N [H][C@](O)(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC 1-pentadecanoylglycerol (15:0) 190750 QSKPZDMBULYMDQ-UHFFFAOYSA-N O=C(CCCCCCCCCCCCCC)OCC(O)CO 1-stearoyl-GPG (18:0) HFJVKBVEKQHVTO-OZAIVSQSSA-N O=P(OCC(O)CO)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O 1-stearoyl-GPI (18:0) 7,158,113,542,607,490 MXAFDFDAIFZFET-CLBYPKMISA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)O)=O)([C@]1(O)[H])[H])O 2'-deoxyguanosine C00330 135398592 YKBGVTZYEHREMT-UHFFFAOYSA-N OC1=C(N=CN2C(CC3O)OC3CO)C2=NC(N)=N1 2-hydroxy-3-methylvalerate 164623 RILPIWOPNGRASR-UHFFFAOYSA-N O=C(C(C(CC)C)O)O 2-hydroxybehenate 193484 RPGJJWLCCOPDAZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O 2-hydroxypalmitate 125,759,649,283,611,000,000 JGHSBPIZNUXPLA-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCC 2-hydroxystearate C03042,C03045 43,988,743,988,569,400 KIHBGTRZFAVZRV-QGZVFWFLSA-N OC([C@H](O)CCCCCCCCCCCCCCCC)=O 2-linoleoylglycerol (18:2) 5365676 IEPGNWMPIFDNSD-HZJYTTRNSA-N O=C(OC(CO)CO)CCCCCCC/C=CC/C=CCCCCC 2-methylcitrate/homocitrate C01251 439,459,515 YNOXCRMFGMSKIJ-UHFFFAOYSA-N CC(C(O)=O)C(C(O)=O)(O)CC(O)=O 2-oleoylglycerol (18:1) 5319879 UPWGQKDVAURUGE-KTKRTIGZSA-N O=C(OC(CO)CO)CCCCCCC/C=CCCCCCCCC 2-palmitoleoylglycerol (16:1)* 53480960 CXUXMSACCLYMBI-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCC(OC(CO)CO)=O 2-palmitoylglycerol (16:0) 123409 BBNYCLAREVXOSG-UHFFFAOYSA-N OCC(CO)OC(CCCCCCCCCCCCCCC)=O 2-palmitoyl-GPC (16:0)* 15061532 NEGQHKSYEYVFTD-HSZRJFAPSA-N OC[C@](OC(CCCCCCCCCCCCCCC)=O)([H])COP(OCC[N+](C)(C)C)([O-])=O 3-(4-hydroxyphenyl)lactate 9378 JVGVDSSUAVXRDY-UHFFFAOYSA-N OC(C(O)=O)CC1=CC=C(O)C=C1 3-hydroxydodecanedioate* 16663321 FYVQCLGZFXHEGL-UHFFFAOYSA-N O=C(O)CC(O)CCCCCCCCC(O)=O 3-phosphoglycerate C00597 724 OSJPPGNTCRNQQC-UHFFFAOYSA-N OC(C(O)=O)COP(O)(O)=O 4-ethylcatechol sulfate KHZCNGJFSKSSIJ-UHFFFAOYSA-N OC1=CC=C(CC)C=C1OS(=O)(O)=O 4-hydroxyphenylpyruvate C01179 979 KKADPXVIOXHVKN-UHFFFAOYSA-N OC1=CC=C(CC(C(O)=O)=O)C=C1 5,6-dihydrouridine 94312 ZPTBLXKRQACLCR-XVFCMESISA-N OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O 5-methyluridine (ribothymidine) 445408 DWRXFEITVBNRMK-JXOAFFINSA-N O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O 5-oxoproline C02237,C01879 4,396,857,405 ODHCTXKNWHHXJC-VKHMYHEASA-N O=C1CC[C@@H]([C@@](O)=O)N1 9,10-DiHOME C14828 9966640 XEBKSQSGNGRGDW-YFHOEESVSA-N CCCCC/C=CCC(C(CCCCCCCC(O)=O)O)O aconitate [cis or trans] C004174,C02341 444,212,643,757 0 0 adenosine 2'-monophosphate (2'-AMP) 94136 QDFHPFSBQFLLSW-KQYNXXCUSA-N NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](OP(O)(O)=O)([H])[C@@](O)([H])[C@](CO)([H])O3 alpha-hydroxyisocaproate C03264 8,369,792,779,439,960 LVRFTAZAXQPQHI-UHFFFAOYSA-N OC(C(CC(C)C)O)=O arachidate (20:0) C06425 10467 VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)=O beta-citrylglutamate C20775 189741 GAQNUGISBQJMKO-UHFFFAOYSA-N OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O chlorogenate C00852 1794427 CWVRJTMFETXNAD-DUXPYHPUSA-N O=C(/C=C/C1=CC(O)=C(C=C1)O)OC2C(C(CC(C2)(C(O)=O)O)O)O cis-urocanate 1549103 LOIYMIARKYCTBW-UPHRSURJSA-N O=C(/C=CC1=CN=CN1)O citrate C00158 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(CC(CC(O)=O)(O)C(O)=O)=O coniferyl aldehyde C02666 5280536 DKZBBWMURDFHNE-NSCUHMNNSA-N O=C/C=C/C1=CC(OC)=C(C=C1)O cosmosiin (apigenin 7-O-glucoside) 5280704 KMOUJOKENFFTPU-QNDFHXLGSA-N O=C1C2=C(OC(C3=CC=C(O)C=C3)=C1)C=C(O[C@](O[C@@]([C@@](O)([C@@]4(O)[H])[H])(CO)[H])([C@@]4(O)[H])[H])C=C2O deoxycholate C04483 222,528,440,355 KXGVEGMKQFWNSR-OHAQSFBXSA-N CC12[C@@]([C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H]2O)([H])CC[C@]1([H])[C@]([H])(C)CCC(O)=O dihomo-linoleate (20:2n6) 6439848 XSXIVVZCUAHUJO-HZJYTTRNSA-N O=C(O)CCCCCCCCC/C=CC/C=CCCCCC dihomo-linolenate (20:3n3 or n6) 5280581 AHANXAKGNAKFSK-PDBXOOCHSA-N CCC=C/CC=C/CC=C/CCCCCCCCCC(O)=O docosadienoate (22:2n6) C16533 5282807 HVGRZDASOHMCSK-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O eicosenoate (20:1) 5,282,768,528,276,990,000 BITHHVVYSMSWAG-KTKRTIGZSA-N O=C(O)CCCCCCCCC/C=CCCCCCCCC erucate (22:1n9) C08316 82,165,281,116 DPUOLQHDNGRHBS-KTKRTIGZSA-N OC(CCCCCCCCCCCC=C/CCCCCCCC)=O flavin adenine dinucleotide (FAD) 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 flavin mononucleotide (FMN) 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 fructose 1,6-diphosphate/glucose 1,6-diphosphate/myo-inositol diphosphates 39,341,243,839,561,000,000,000,000,000,000,000,000,000,000,000 RNBGYGVWRKECFJ-UHFFFAOYSA-N [H]C1(C([H])(C([H])(OC1(COP(O)(O)=O)O)COP(O)(O)=O)O)O glycerol C00116 753 PEDCQBHIVMGVHV-UHFFFAOYSA-N OC(CO)CO guanosine 2'-monophosphate (2'-GMP)* 135460966 WTIFIAZWCCBCGE-UUOKFMHZSA-N O[C@H]1[C@H]([C@H](N2C(NC(N)=NC3=O)=C3N=C2)O[C@@H]1CO)OP(O)(O)=O hexadecadienoate (16:2n6) 13932172 WPJGPAAPSBVXNU-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCC(O)=O histidine C00135 6274 HNDVDQJCIGZPNO-UHFFFAOYSA-N NC(C(O)=O)CC1=CN=CN1 indolelactate C02043 92904 XGILAAMKEQUXLS-UHFFFAOYSA-N OC(C(O)=O)CC1=CNC2=C1C=CC=C2 isoleucylglycine 342532 UCGDDTHMMVWVMV-UHFFFAOYSA-N O=C(C(C(CC)C)N)NCC(O)=O linoleate (18:2n6) C01595 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N OC(CCCCCCC/C=CC/C=CCCCCC)=O linolenate [alpha or gamma; (18:3n3 or 6)] 52,809,335,280,934 DTOSIQBPPRVQHS-PDBXOOCHSA-N O=C(O)CCCCCCC/C=CC/C=CC/C=CCC linoleoyl ethanolamide 5283446 KQXDGUVSAAQARU-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(NCCO)=O malate C00149,C00711,C00497 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N OC(C(O)=O)CC(O)=O margarate (17:0) 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCC N6-carbamoylthreonyladenosine 161466 UNUYMBPXEFMLNW-HZPYULPISA-N OC(C)C(C(O)=O)NC(NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=O N-acetylmethionine C02712 448580 XUYPXLNMDZIRQH-LURJTMIESA-N O=C(O)[C@H](CCSC)NC(C)=O N-acetylvaline 66789 IHYJTAOFMMMOPX-LURJTMIESA-N O=C(O)[C@@H](NC(C)=O)C(C)C N-formylphenylalanine 7,592,567,064,571 NSTPXGARCQOSAU-VIFPVBQESA-N OC([C@@H](NC=O)CC1=CC=CC=C1)=O nicotinamide adenine dinucleotide (NAD+) 5892 BAWFJGJZGIEFAR-JTDWVUTFSA-N NC1=NC=NC2=C1N=CN2[C@@H]3[C@@H](O)[C@@H](O)[C@H](COP(OP(OC[C@@H]4[C@@H](O)[C@@H](O)[C@H]([N+]5=CC(C(N)=O)=CC=C5)O4)([O-])=O)(O)=O)O3 nicotinamide adenine dinucleotide reduced (NADH) 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 N-lactoyl histidine OC([C@@H](NC([C@H](C)O)=O)CC1=CNC=N1)=O N-lactoyl leucine OC([C@@H](NC([C@H](C)O)=O)CC(C)C)=O N-lactoyl phenylalanine OC([C@@H](NC([C@H](C)O)=O)CC1=CC=CC=C1)=O N-lactoyl tyrosine OC([C@@H](NC([C@H](C)O)=O)CC1=CC=C(C=C1)O)=O N-lactoyl valine OC([C@@H](NC([C@H](C)O)=O)C(C)C)=O nonadecanoate (19:0) C16535 12591 ISYWECDDZWTKFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(O)=O octadecenedioate (C18:1-DC) 9543674 YDPSQMGOAILWPE-FYWRMAATSA-N O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O oleate/vaccenate (18:1) C21944,C08367,C01712,C00712 52,827,616,375,175,200,000,000,000 ZQPPMHVWECSIRJ-KTKRTIGZSA-N OC(CCCCCCC/C=CCCCCCCCC)=O oleoyl ethanolamide 5283454 BOWVQLFMWHZBEF-KTKRTIGZSA-N O=C(NCCO)CCCCCCC/C=CCCCCCCCC O-sulfo-tyrosine 514186 CIQHWLTYGMYQQR-QMMMGPOBSA-N OS(OC1=CC=C(C[C@H](N)C(O)=O)C=C1)(=O)=O oxalate (ethanedioate) C00209 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N O=C(O)C(O)=O palmitate (16:0) C00249 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCC)=O pantothenate 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO pentadecanoate (15:0) C16537 13849 WQEPLUUGTLDZJY-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCC phenylacetylglutamate 11579826 PTSRBZOZSRJCKX-JTQLQIEISA-N O=C(N[C@H](C(O)=O)CCC(O)=O)CC1=CC=CC=C1 pseudouridine C02067 15047 PTJWIQPHWPFNBW-GBNDHIKLSA-N O[C@]1([H])[C@@](O)([H])[C@](CO)([H])O[C@]1(C2=CNC(NC2=O)=O)[H] pyridoxate C00847 6723 HXACOUQIXZGNBF-UHFFFAOYSA-N OC1=C(C(O)=O)C(CO)=CN=C1C pyroglutamylglycine 152981 HLPLTUJPJMFPMP-BYPYZUCNSA-N O=C(NCC(O)=O)[C@@H]1CCC(N1)=O pyroglutamylvaline 152416 DTSWLLBBGHRXQH-XPUUQOCRSA-N O=C1CC[C@@H](C(N[C@@H](C(C)C)C(O)=O)=O)N1 riboflavin (vitamin B2) C00255 493570 AUNGANRZJHBGPY-UHFFFAOYSA-N OC(C(O)C(O)CO)CN1C(C=C2C)=C(C=C2C)N=C(C(N3)=O)C1=NC3=O S-adenosylhomocysteine (SAH) C00021 439155 ZJUKTBDSGOFHSH-UHFFFAOYSA-N OC1C(N2C=NC3=C2N=CN=C3N)OC(CSCCC(N)C(O)=O)C1O threonylphenylalanine 7010580 IQHUITKNHOKGFC-CSUXEGHOSA-N N[C@@H](C(C)O)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O thymidine 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] thymine C00178 1135 RWQNBRDOKXIBIV-UHFFFAOYSA-N O=C1C(C)=CNC(N1)=O tyrosol C06044 10393 YCCILVSKPBXVIP-UHFFFAOYSA-N OC1=CC=C(CCO)C=C1 tyrosylglycine 7021854 HPYDSVWYXXKHRD-UHFFFAOYSA-N O=C(CNC(C(CC1=CC=C(C=C1)O)N)=O)O undecanedioate (C11-DC) 15816 LWBHHRRTOZQPDM-UHFFFAOYSA-N O=C(O)CCCCCCCCCC(O)=O uridine C00299 6029 DRTQHJPVMGBUCF-UHFFFAOYSA-N OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O X-22776 xanthosine 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 (12 or 13)-methylmyristate (a15:0 or i15:0) 151014 ZOCYQVNGROEVLU-UHFFFAOYSA-N CC(C)CCCCCCCCCCCC(O)=O 1,5-anhydroglucitol (1,5-AG) C07326 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O 10-heptadecenoate (17:1n7) 5312435 GDTXICBNEOEPAZ-FPLPWBNLSA-N O=C(O)CCCCCCCC/C=CCCCCCC 15-HETE C04742 9966861 JSFATNQSLKRBCI-VAEKSGALSA-N OC(CCCC=C/CC=C/C/C=CC=C[C@@H](O)CCCCC)=O 1-arachidonoyl-GPI (20:4)* 121596217 LXUGKKVCSTYZFK-OSKOXSHBSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(COC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)O)=O)([C@]1(O)[H])[H])O 1-arachidonylglycerol (20:4) C13857 160,199,805,282,281 DCPCOKIYJYGMDN-DOFZRALJSA-N O=C(CCC/C=CC/C=CC/C=CC/C=CCCCCC)OCC(O)CO 1-dihomo-linolenoyl-GPC (20:3n3 or 6)* 52924055 BBNHCUBQEQJHIG-FZZJNMCHSA-N C[N+](C)(C)CCOP(OC[C@@](O)([H])COC(CCCCCCC=C/C/C=CC/C=CCCCCC)=O)([O-])=O 1-dihomo-linolenoyl-GPE (20:3n3 or 6)* RNWSKZCVPICGIX-DQXFYRDTSA-N O=C(CCCCCC/C=CC/C=CC/C=CCCCCC)OC[C@@](O)([H])COP(OCCN)(O)=O 1-dihomo-linolenylglycerol (20:3) LERKRWCYZNDWFH-QNEBEIHSSA-N OCC(O)COC(CCCCCC/C=CC/C=CC/C=CCCCCC)=O 1-dihomo-linoleoylglycerol (20:2) QRBGFYBOCBYOSN-HZJYTTRNSA-N O=C(OCC(O)CO)CCCCCCCCCC=C/C/C=CCCCCC 1-docosahexaenoylglycerol (22:6) 53480995 JWPHORDRFVRZPP-KUBAVDMBSA-N O=C(OCC(O)CO)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC 1-docosahexaenoyl-GPC (22:6)* 10415542 LSOWKZULVQWMLY-FQPBCZPISA-N C[N+](C)(C)CCOP(OC[C@](O)([H])COC(CCC=C/C/C=CC/C=CC/C=CC/C=CC/C=CCC)=O)([O-])=O 1-docosahexaenoyl-GPE (22:6)* 85333229 XEVRBOQZSXWGQO-FJXNLOIUSA-N NCCOP(OC[C@](O)([H])COC(CCC=C/C/C=CC/C=CC/C=CC/C=CC/C=CCC)=O)(O)=O 1-eicosapentaenoylglycerol (20:5)* 53480988 DFRRSBYSSXKROX-GABUGCEHSA-N OC[C@@](O)([H])COC(CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O 1-eicosapentaenoyl-GPC (20:5)* PDIGSOAOQOXRDU-GUTOPQIJSA-N C[N+](CCOP(OCC(O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)=O)([O-])=O)(C)C 1-eicosapentaenoyl-GPE (20:5)* 53480938 KCWGBXXAJHVZNN-YAWQMZOFSA-N O=C(CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)OC[C@@](O)([H])COP(OCCN)(O)=O 1-eicosenoyl-GPE (20:1)* 52925139 JEAGLCKGAKACCE-MDZDMXLPSA-N O=P(OCC(O)COC(CCCCCCCCC/C=C/CCCCCCCC)=O)(O)OCCN 1-margaroyl-GPE (17:0)* 52925149 RVNBVQKDPQVSOY-NRFANRHFSA-N O=P(OCCN)(O)OC[C@@H](O)COC(CCCCCCCCCCCCCCCC)=O 1-meadoylglycerol (20:3n9)* NXOGCYSVLAIYAP-YOILPLPUSA-N CCCCCCCC/C=CC/C=CC/C=CCCCC(OCC(O)CO)=O 1-methyl-beta-carboline-3-carboxylic acid 5406157 MFEZJNMQTQMDRQ-UHFFFAOYSA-N OC(C1=NC(C)=C2N([H])C3=CC=CC=C3C2=C1)=O 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* XMZBEAXQGSBWLG-NSCUHMNNSA-N OC(C(O)=O)C(O)/C=C/SC 2,4-di-tert-butylphenol ICKWICRCANNIBI-UHFFFAOYSA-N CC(C)(c1cc(C(C)(C)C)c(O)cc1)C 2,8-quinolinediol sulfate ZLYUIVZAQHFCNP-UHFFFAOYSA-N O=C1C=CC2=CC=CC(OS(=O)(O)=O)=C2N1 2-arachidonoylglycerol (20:4) C13856 5282280 RCRCTBLIHCHWDZ-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/C/C=CCCCC(OC(CO)CO)=O 2-arachidonoyl-GPI (20:4)* OJFNCVWSQAZLNM-WQHTYANMSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(O[C@](COC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)(CO)[H])=O)([C@]1(O)[H])[H])O 2'-deoxyinosine C05512 135398593 VGONTNSXDCQUGY-RRKCRQDMSA-N OC[C@@H]1[C@H](C[C@H](N2C=NC3=C2N=CN=C3O)O1)O 2'-deoxyuridine C00526 13712 MXHRCPNRJAMMIM-UHFFFAOYSA-N O=C(NC1=O)N(C=C1)C(CC2O)OC2CO 2-hydroxyhippurate (salicylurate) C07588 10253 ONJSZLXSECQROL-UHFFFAOYSA-N O=C(C1=CC=CC=C1O)NCC(O)=O 2-hydroxymyristate C13790 1563 JYZJYKOZGGEXSX-UHFFFAOYSA-N OC(C(O)=O)CCCCCCCCCCCC 2-hydroxysebacate 128458 LPIOYESQKJFWPQ-UHFFFAOYSA-N OC(C(O)=O)CCCCCCCC(O)=O 2-methylbutyrylglycine 193872 HOACIBQKYRHBOW-UHFFFAOYSA-N O=C(O)CNC(C(C)CC)=O 2-myristoylglycerol (14:0) 137938 TVIMZSOUQXNWHO-UHFFFAOYSA-N O=C(CCCCCCCCCCCCC)OC(CO)CO 2-stearoyl-GPE (18:0)* 9,065,845,353,480,660 KIHAGWUUUHJRMS-JOCHJYFZSA-N OC[C@@H](OC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[NH3+])([O-])=O 2-stearoyl-GPI (18:0)* 131770413 GRWOGFDNIAYTPK-DTNGDMSLSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(O[C@](COC(CCCCCCCCCCCCCCCCC)=O)(CO)[H])=O)([C@]1(O)[H])[H])O 3'-dephospho-CoA-glutathione* SIGOFWMLBZTMPI-JHKACSFWSA-N CC(COP(O)(OP(O)(OC[C@]1([H])[C@](O)([H])[C@@H](O)[C@@](N2C=NC3=C2N=CN=C3N)([H])O1)=O)=O)(C(O)C(NCCC(NCCSSC[C@@](NC(CC[C@H](N)C(O)=O)=O)([H])C(NCC(O)=O)=O)=O)=O)C 3'-dephosphocoenzyme A C00882 444485 KDTSHFARGAKYJN-IBOSZNHHSA-N SCCNC(CCNC([C@H](O)C(C)(C)COP(OP(OC[C@H]([C@H]1O)O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)(O)=O)(O)=O)=O)=O 3-hydroxyhippurate 450268 XDOFWFNMYJRHEW-UHFFFAOYSA-N O=C(C1=CC=CC(O)=C1)NCC(O)=O 3-hydroxylaurate 94216 MUCMKTPAZLSKTL-UHFFFAOYSA-N OC(CC(CCCCCCCCC)O)=O 3-hydroxyoctanoate C20793 26613 NDPLAKGOSZHTPH-UHFFFAOYSA-N OC(CC(O)=O)CCCCC 3-hydroxyphenylacetoylglycine C05596 440732 KXGBGKNQHLRGKR-UHFFFAOYSA-N OC1=CC(CC(NCC(O)=O)=O)=CC=C1 3-indoxyl sulfate 10258 BXFFHSIDQOFMLE-UHFFFAOYSA-N O=S(OC2=CNC1=CC=CC=C12)(O)=O 3-methylhistidine C01152 64969 JDHILDINMRGULE-LURJTMIESA-N N[C@H](C(O)=O)CC1=CN=CN1C 3-phenylpropionate (hydrocinnamate) C05629 107 XMIIGOLPHOKFCH-UHFFFAOYSA-N OC(CCC1=CC=CC=C1)=O 4-ethylphenylsulfate 20822574 DWZGLEPNCRFCEP-UHFFFAOYSA-N O=S(OC1=CC=C(CC)C=C1)(O)=O 4-hydroxy-nonenal-glutathione 92970719 ICRIFHIWWXQBPY-MAJRPQAMSA-N O=C([C@@](CSC1CC(OC1CCCCC)O)(NC(CC[C@](N)(C(O)=O)[H])=O)[H])NCC(O)=O 4-hydroxyphenylacetylglycine C05596 440732 CPPDWYIPKSSNNM-UHFFFAOYSA-N O=C(CC(C=C1)=CC=C1O)N([H])CC(O)=O 4-methylcatechol sulfate 54104170 NCOMUGOPQPRVSE-UHFFFAOYSA-N OC1=CC(C)=CC=C1OS(O)(=O)=O 5-dodecenoate (12:1n7) 5312378 IJBFSOLHRKELLR-FPLPWBNLSA-N CCCCCCC=C/CCCC(O)=O 5-HETE C04805 5280733 KGIJOOYOSFUGPC-XTDASVJISA-N OC(CCCC(O)/C=C/C=CC/C=CC/C=CCCCCC)=O 5-KETE C14732 5353355 MEASLHGILYBXFO-XTDASVJISA-N CCCCCC=C/CC=C/CC=C/C=C/C(CCCC(O)=O)=O 6-phosphogluconate 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 adenosine 3',5'-diphosphate C00054 159296 WHTCPDAXWFLDIH-UHFFFAOYSA-N OC(C1OP(O)(O)=O)C(OC1COP(O)(O)=O)N2C(N=CN=C3N)=C3N=C2 adenosine 3'-monophosphate (3'-AMP) 41211 LNQVTSROQXJCDD-KQYNXXCUSA-N NC1=NC=NC2=C1N=CN2[C@@]([C@@]([C@@]3(OP(O)(O)=O)[H])(O)[H])(O[C@](CO)3[H])[H] adenosine 5'-diphosphate (ADP) 6022 XTWYTFMLZFPYCI-KQYNXXCUSA-N NC1=NC=NC2=C1N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](COP(OP(O)(O)=O)(O)=O)([H])O3 adenosine 5'-diphosphoribose (ADP-ribose) C00301 192 SDMADEZQMYCSNO-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2C3OC(C(C3O)O)COP(O)(OP(O)(OC4OC(C(C4O)O)CO)=O)=O adenylosuccinate C03794 440122 OFBHPPMPBOJXRT-UHFFFAOYSA-N OC(C1O)C(OC1COP(O)(O)=O)N2C(N=CN=C3NC(C(O)=O)CC(O)=O)=C3N=C2 adrenate (22:4n6) C16527 52,828,445,497,181 TWSWSIQAPQLDBP-CGRWFSSPSA-N O=C(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)O apiin C04858 5280746 NTDLXWMIWOECHG-MFMSCHSJSA-N O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC(OC(C3=CC=C(O)C=C3)=CC4=O)=C4C(O)=C2)[C@@H]1O[C@@H]5OC[C@](O)(CO)[C@@H]5O arachidonate (20:4n6) C00219 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O argininosuccinate C03406 60150382 KDZOASGQNOPSCU-UHFFFAOYSA-N NC(C(O)=O)CCCNC(NC(C(O)=O)CC(O)=O)=N azelate (C9-DC) C08261 2266 BDJRBEYXGGNYIS-UHFFFAOYSA-N O=C(O)CCCCCCCC(O)=O beta-muricholate C17726 5283853 DKPMWHFRUGMUKF-CWNVCPLQSA-N CC(C1CCC2C3[C@H]([C@H]([C@@]4(C[C@@H](CC[C@@]4(C3CC[C@]12C)C)O)[H])O)O)CCC(O)=O biopterin C06313 445040 LHQIJBMDNUYRAM-AWFVSMACSA-N O=C1C2=NC([C@H](O)[C@H](O)C)=CNC2=NC(N)=N1 butyrylglycine 88412 WPSSBBPLVMTKRN-UHFFFAOYSA-N O=C(CNC(CCC)=O)O caprate (10:0) C01571 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(O)=O catechol sulfate 3083879 MZPWKJZDOCIALD-UHFFFAOYSA-N O=S(OC1=C(O)C=CC=C1)(O)=O chenodeoxycholate C02528 10133 RUDATBOHQWOJDD-LXEZOOAESA-N C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]1([H])CC[C@@]2(C(CCC(O)=O)C)[H] cholate 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 cholic acid glucuronide 21252309 RBLDVEUUCHVWMW-LFKDYQRZSA-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](OC5C(O)C(O)C(O)C(C(O)=O)O5)CC4C1 cinnamoylglycine 709625 YAADMLWHGMUGQL-VOTSOKGWSA-N O=C(NCC(O)=O)/C=C/C1=CC=CC=C1 dehydroascorbate C05422 440667 SBJKKFFYIZUCET-UHFFFAOYSA-N OCC(C1OC(C(C1=O)=O)=O)O docosahexaenoate (DHA; 22:6n3) C06429 445580 MBMBGCFOFBJSGT-KUBAVDMBSA-N CCC=C/CC=C/CC=C/C/C=CC/C=CC/C=CCCC(O)=O docosapentaenoate (n3 DPA; 22:5n3) 6441454 YUFFSWGQGVEMMI-JLNKQSITSA-N O=C(O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC docosatrienoate (22:3n3) C16534 5312556 WBBQTNCISCKUMU-IUQGRGSQSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(O)=O docosatrienoate (22:3n6)* 75955220 RILVNGKQIULBOQ-YHTMAJSVSA-N CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCC(O)=O eicosapentaenoate (EPA; 20:5n3) C06428 446284 JAZBEHYOTPTENJ-JLNKQSITSA-N O=C(O)CCCC=C/C/C=CC/C=CC/C=CC/C=CCC enterolactone C18165 114739 HVDGDHBAMCBBLR-WMLDXEAASA-N O=C1OC[C@H](CC2=CC(O)=CC=C2)[C@H]1CC3=CC(O)=CC=C3 enterolactone sulfate CGSFDOCYHBJLFW-WMLDXEAASA-N O=C([C@@]1(CC2=CC(OS(=O)(O)=O)=CC=C2)[H])OC[C@@]1(CC3=CC(O)=CC=C3)[H] equol glucuronide 46781484 XDPLKWRSVXUQBN-WKXGUSGUSA-N OC1=CC=C(C2CC3=C(C=C(C=C3)O[C@H]4[C@@H](O)[C@@H](O)[C@H](O)C(C(O)=O)O4)OC2)C=C1 equol sulfate UXOJWGSGKUYMIA-UHFFFAOYSA-N OC1=CC(OC2)=C(C=C1)CC2C3=CC=C(OS(=O)(O)=O)C=C3 erythrose 4-phosphate C00279 122357 NGHMDNPXVRFFGS-UHFFFAOYSA-N O=P(OCC(C(C=O)O)O)(O)O gamma-glutamylisoleucine* 22885096 SNCKGJWJABDZHI-SIPWABPFSA-N CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O gamma-glutamylleucine 151023 MYFMARDICOWMQP-YUMQZZPRSA-N CC(C)C[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O glycochenodeoxycholate 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 glycocholate 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 glycocholate glucuronide (1) 44263357 BWWWIHHYPYDOJQ-ICKMJTCPSA-N O[C@H]1CC2[C@]3(CC[C@H](CC3C[C@H](C2C4CCC([C@@]14C)[C@@H](CCC(NCC(O)=O)=O)C)O)OC5C(C(C(C(O5)C(O)=O)O)O)O)C glycodeoxycholate 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] glycodeoxycholate glucuronide (1) MAOYDRTVUKYHRQ-MMTDLJSLSA-N O=C(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@]3([C@]4(CC[C@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)C)[H])O)C)C)NCC(O)=O glycoursodeoxycholate 12310288 GHCZAUBVMUEKKP-XROMFQGDSA-N [H][C@]1([C@H](C)CCC(NCC(O)=O)=O)CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C guanosine 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 heneicosapentaenoate (21:5n3) 11998573 OQOCQFSPEWCSDO-JLNKQSITSA-N OC(CCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O hexadecanedioate (C16-DC) 10459 QQHJDPROMQRDLA-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCC(O)=O hippurate C01586 464 QIAFMBKCNZACKA-UHFFFAOYSA-N O=C(C1=CC=CC=C1)NCC(O)=O hypoxanthine C00262 790,135,398,638 FDGQSTZJBFJUBT-UHFFFAOYSA-N O=C1C(N=CN2)=C2N=CN1 indoleacetylglycine 446640 YDXXLJMIHMIOIF-UHFFFAOYSA-N O=C(NCC(O)=O)CC1=CNC2=CC=CC=C21 inosine 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) C00130 8582 GRSZFWQUAKGDAV-UHFFFAOYSA-N OC1C(C(N2C=NC3=C2N=CNC3=O)OC1COP(O)(O)=O)O isobutyrylglycine 10855600 DCICDMMXFIELDF-UHFFFAOYSA-N O=C(O)CNC(C(C)C)=O isovalerylglycine 546304 ZRQXMKMBBMNNQC-UHFFFAOYSA-N O=C(O)CNC(CC(C)C)=O lactate C00186 612 JVTAAEKCZFNVCJ-UHFFFAOYSA-N CC(O)C(O)=O laurate (12:0) C02679 3893 POULHZVOKOAJMA-UHFFFAOYSA-N O=C(O)CCCCCCCCCCC methyl glucopyranoside (alpha + beta) 44,523,830,367,432,100 HOVAGTYPODGVJG-ZFYZTMLRSA-N O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)OC)O)O myristate (14:0) C06424 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N OC(CCCCCCCCCCCCC)=O myristoleate (14:1n5) C08322 5281119 YWWVWXASSLXJHU-WAYWQWQTSA-N O=C(CCCCCCC/C=CCCCC)O N-(ADP-ribosyl)-arginine (1)* 49,346,173,712 IWVSYNGKNZFSSA-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(COP(O)(OP(OCC4C(O)C(O)C(NC(NCCCC(N)C(O)=O)=N)O4)(O)=O)=O)O3 N-(ADP-ribosyl)-arginine (2)* IWVSYNGKNZFSSA-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(COP(O)(OP(OCC4C(O)C(O)C(NC(NCCCC(N)C(O)=O)=N)O4)(O)=O)=O)O3 N1-methyl-2-pyridone-5-carboxamide C05842 69698 JLQSXXWTCJPCBC-UHFFFAOYSA-N O=C(C1=C([H])N(C(C([H])=C1[H])=O)C([H])([H])[H])N([H])[H] N6-succinyladenosine 165243 VKGZCEJTCKHMRL-UHFFFAOYSA-N OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32 N-acetylalanine C02847 88064 KTHDTJVBEPMMGL-VKHMYHEASA-N O=C(O)[C@@H](NC(C)=O)C N-acetylisoleucine 306109 JDTWZSUNGHMMJM-MSZQBOFLSA-N CC(N[C@H](C(O)=O)C(C)CC)=O N-acetylleucine C02710 70912 WXNXCEHXYPACJF-ZETCQYMHSA-N O=C(O)[C@H](CC(C)C)NC(C)=O N-acetylphenylalanine C03519 74839 CBQJSKKFNMDLON-JTQLQIEISA-N O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1 N-acetylthreonine 152204 PEDXUVCGOLSNLQ-UHFFFAOYSA-N CC(O)C(C(O)=O)NC(C)=O NADHX* 2,520,352,356,927,860,000,000,000 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 N-delta-acetylornithine C00437 9920500 SRXKAYJJGAAOBP-UHFFFAOYSA-N CC(NCCCC(N)C(O)=O)=O N-formylkynurenine C15605,C02406,C02700 910 BYHJHXPTQMMKCA-UHFFFAOYSA-N NC(C(O)=O)CC(C1=CC=CC=C1NC=O)=O N-formylmethionine C03145 439750 PYUSHNKNPOHWEZ-UHFFFAOYSA-N CSCCC(C(O)=O)NC=O nicotinate C00253 938 PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(C1=CC=CN=C1)=O nisinate (24:6n3) 11792612 YHGJECVSSKXFCJ-KUBAVDMBSA-N OC(CCCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O N-linoleoylglycine 6433346 YCRHZEHWEYAHCO-HZJYTTRNSA-N O=C(O)CNC(CCCCCCC/C=CC/C=CCCCCC)=O N-linoleoyltaurine* 52922081 YIWODQVLEDDQSF-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(NCCS(=O)(O)=O)=O N-oleoylalanine 44423663 CHQZBIVWDKADIA-ZHACJKMWSA-N O=C(CCCCCCC/C=C/CCCCCCCC)NC(C)C(O)=O N-oleoylglycine 6436908 HPFXACZRFJDURI-KTKRTIGZSA-N O=C(CCCCCCC/C=CCCCCCCCC)NCC(O)=O N-oleoylserine 44190514 MBDKGXAMSZIDKF-KTKRTIGZSA-N CCCCCCCC/C=CCCCCCCCC(NC(C(O)=O)CO)=O N-oleoyltaurine 6437033 KOGRJTUIKPMZEJ-KTKRTIGZSA-N O=C(CCCCCCC/C=CCCCCCCCC)NCCS(O)(=O)=O N-palmitoylglycine 151008 KVTFEOAKFFQCCX-UHFFFAOYSA-N O=C(CCCCCCCCCCCCCCC)NCC(O)=O N-stearoylserine* CLHUCXCVFSEJRR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O N-stearoyltaurine 168274 LMIJIHJZVURGQK-UHFFFAOYSA-N O=C(CCCCCCCCCCCCCCCCC)NCCS(=O)(O)=O palmitoleate (16:1n7) C08362 445638 SECPZKHBENQXJG-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCC(O)=O palmitoyl ethanolamide C16512 4671 HXYVTAGFYLMHSO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(NCCO)=O p-cresol glucuronide* 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 p-cresol sulfate 4615423 WGNAKZGUSRVWRH-UHFFFAOYSA-N O=S(OC1=CC=C(C)C=C1)(O)=O phenol sulfate C02180 74426 CTYRPMDGLDAWRQ-UHFFFAOYSA-N OS(OC1=CC=CC=C1)(=O)=O phenylacetylglutamine C04148 92258 JFLIEFSWGNOPJJ-JTQLQIEISA-N O=C(CC1=CC=CC=C1)N[C@@H](CCC(N)=O)C(O)=O phenylacetylglycine C05598 68144 UTYVDVLMYQPLQB-UHFFFAOYSA-N OC(CNC(CC1=CC=CC=C1)=O)=O phenylalanylalanine 5488196 MIDZLCFIAINOQN-WPRPVWTQSA-N O=C([C@H](C)NC([C@H](CC1=CC=CC=C1)N)=O)O phenylpropionylglycine 152323 YEIQSAXUPKPPBN-UHFFFAOYSA-N O=C(O)CNC(CCC1=CC=CC=C1)=O phosphate C00009 1061 NBIIXXVUZAFLBC-UHFFFAOYSA-N O=P(O)(O)O phosphoethanolamine 1015 SUHOOTKUPISOBE-UHFFFAOYSA-N NCCOP(O)(O)=O phosphopantetheine C01134 987 JDMUPRLRUUMCTL-VIFPVBQESA-N O=P(OCC(C)(C)[C@@H](O)C(NCCC(NCCS)=O)=O)(O)O propionylglycine 98681 WOMAZEJKVZLLFE-UHFFFAOYSA-N O=C(CC)NCC(O)=O pyrraline C21013 14274616 VTYFITADLSVOAS-UHFFFAOYSA-N NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO S-(1,2-dicarboxyethyl)glutathione 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 sebacate (C10-DC) C08277 5192 CXMXRPHRNRROMY-UHFFFAOYSA-N OC(CCCCCCCCC(O)=O)=O sedoheptulose-7-phosphate C05382 616 JDTUMPKOJBQPKX-UHFFFAOYSA-N OP(OCC(C(C(C(C(CO)=O)O)O)O)O)(O)=O S-lactoylglutathione C03451 440018 VDYDCVUWILIYQF-UHFFFAOYSA-N NC(CCC(NC(CSC(C(O)C)=O)C(NCC(O)=O)=O)=O)C(O)=O stearate (18:0) C01530 5281 QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O sucrose C00089 5988 CZMRCDWAGMRECN-UGDNZRGBSA-N OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O taurocholate C05122 667,546,783,527 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 taurocholenate sulfate* OEDITLKCLMKBOM-UHFFFAOYSA-N O=S(OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CCC(NCCS(=O)(O)=O)=O)C)=C1)(O)=O taurodeoxycholate 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 tauroursodeoxycholate 9848818 BHTRKEVKTKCXOH-BWIGJTJCSA-N O=C(NCCS(=O)(O)=O)CC[C@@H](C)C1CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C thymol sulfate C09908 12456386 NODSEPOUFZPJEQ-UHFFFAOYSA-N CC(C)C1=CC=C(C)C=C1OS(=O)(O)=O tryptophylglycine 263471 UYKREHOKELZSPB-UHFFFAOYSA-N O=C(CNC(C(CC1=CNC2=C1C=CC=C2)N)=O)O uric acid ribonucleoside* 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 valerylglycine 4737557 NYZBWOSRZJKQAI-UHFFFAOYSA-N OC(CNC(CCCC)=O)=O X-12015 X-12027 X-12104 X-12216 X-12411 X-12906 X-13007 X-14904 X-15220 X-15806 X-16938 X-17010 X-21796 X-22767 X-22770 X-22771 X-24952 X-25247 1,2,3-benzenetriol sulfate (2) 9,201,366,254,110,620 NGVLEQPKHLWZLN-UHFFFAOYSA-N OC1=C(O)C(OS(=O)(O)=O)=CC=C1 1-linolenoyl-sulfoquinovopyranosyl-glycerol (18:3)* FYLMQUDVZFGACW-PDBXOOCHSA-N O=C(CCCCCCC/C=CC/C=CC/C=CCC)OCC(O)COC1OC(CS(=O)(O)=O)C(O)C(O)C1O 1-linoleoyl-digalactosylglycerol (18:2)* 5317594 UHISGSDYAIIBMO-OCOVFIGMSA-N O[C@H]([C@@H]([C@H]1O)O)[C@@H](CO[C@H]([C@@H]([C@H]2O)O)O[C@H](CO)[C@@H]2O)O[C@H]1OCC(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O 1-linoleoyl-galactosylglycerol (18:2)* 5320254 LBHUIJRTHBBWHP-HJFVYBCQSA-N O[C@H]([C@H]1O)[C@H]([C@@H](CO)O[C@H]1OCC(COC(CCCCCCC/C=CC/C=CCCCCC)=O)O)O 1-linoleoyl-GPG (18:2)* VEEHTGYBVMTAAF-RFFZIGDUSA-N [H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)(O)=O 1-linoleoyl-sulfoquinovopyranosyl-glycerol (18:2)* YDEXMYWCHSYOJH-HZJYTTRNSA-N O=C(CCCCCCC/C=CC/C=CCCCCC)OCC(O)COC1OC(CS(=O)(O)=O)C(O)C(O)C1O 1-oleoyl-GPA (18:1) 5497152 WRGQSWVCFNIUNZ-KTKRTIGZSA-N O=C(OCC(COP(O)(O)=O)O)CCCCCCC/C=CCCCCCCCC 1-oleoyl-GPE (18:1) 9547071 PYVRVRFVLRNJLY-MZMPXXGTSA-N O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCC=C/CCCCCCCC)=O 1-oleoyl-GPG (18:1)* FQQQKGAFQIIGLQ-VYFUBJQISA-N O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC(O)CO)(O)=O 1-oleoyl-sulfoquinovopyranosyl-glycerol (18:1)* NUFUPBVZMDEUOS-KTKRTIGZSA-N O=C(CCCCCCC/C=CCCCCCCCC)OCC(O)COC1OC(CS(=O)(O)=O)C(O)C(O)C1O 1-palmitoyl-digalactosylglycerol (16:0)* OQWOKDQAPBSVGH-PPHVPUNMSA-N O[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@H](O)COC(CCCCCCCCCCCCCCC)=O)O[C@@H]1CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1-palmitoyl-galactosylglycerol (16:0)* 10413348 DWKQIHQQZYILDB-DISYYVGZSA-N O[C@H]([C@H]1O)[C@H]([C@@H](CO)O[C@H]1OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)O)O 1-palmitoylglycerol (16:0) 14900 QHZLMUACJMDIAE-UHFFFAOYSA-N O=C(CCCCCCCCCCCCCCC)OCC(O)CO 1-palmitoyl-sulfoquinovopyranosyl-glycerol (16:0)* PVPLOFLVMFDWJG-BIKTWNJESA-N CCCCCCCCCCCCCCCC(OC[C@@H](O)CO[C@]1([H])[C@H](O)[C@@H](O)[C@H](O)[C@@](O1)([H])CS(O)(=O)=O)=O 1-stearoyl-GPA (18:0) 89567 LAYXSTYJRSVXIH-UHFFFAOYSA-N O=C(OCC(COP(O)(O)=O)O)CCCCCCCCCCCCCCCCC 1-stearoyl-GPE (18:0) 9547068 BBYWOYAFBUOUFP-JOCHJYFZSA-N O=P(OCC[NH3+])([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O 2,4,6-trihydroxybenzoate 66520 IBHWREHFNDMRPR-UHFFFAOYSA-N O=C(O)C1=C(O)C=C(O)C=C1O 20-hydroxyecdysone C02633 5459840 NKDFYOWSKOHCCO-WDHDNHLZSA-N O[C@]([C@@]1(CC2)C)(CC[C@]1([H])[C@]([C@H](O)CCC(C)(O)C)(O)C)C([C@]2([H])[C@@]3([C@@]4([H])C[C@@H](O)[C@@H](O)C3)C)=CC4=O 2-hydroxyarachidate* 5225199 CPLYLXYEVLGWFJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(O)C(O)=O 2-hydroxyoleate 9796304 JBSOOFITVPOOSY-KTKRTIGZSA-N OC(C(O)=O)CCCCCC/C=CCCCCCCCC 2-linolenoyl-GPI (18:3)* MTKFOWPOWWKZNE-RUTOYPMBSA-N [H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OCC(OC(CCCCCCC/C=C/C/C=C/C/C=C/CC)=O)CO)=O)([C@@]1(O)[H])[H])O 2'-O-methyluridine 102212 SXUXMRMBWZCMEN-ZOQUXTDFSA-N CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(NC2=O)=O)CO)O 2-oxindole-3-acetate 3080590 ILGMGHZPXRDCCS-UHFFFAOYSA-N O=C(NC1=C2C=CC=C1)C2CC(O)=O 2-oxoadipate C00322 71 FGSBNBBHOZHUBO-UHFFFAOYSA-N OC(C(CCCC(O)=O)=O)=O 2-palmitoyl-digalactosylglycerol (16:0)* DFSDPNSKYNIJCY-UHFFFAOYSA-N OCC(OC(CCCCCCCCCCCCCCC)=O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O 2-palmitoyl-galactosylglycerol (16:0)* HHTBBUKGYSPZCI-UHFFFAOYSA-N OCC(OC(CCCCCCCCCCCCCCC)=O)COC1OC(CO)C(O)C(O)C1O 3-(3-amino-3-carboxypropyl)uridine* 171198 YXNIEZJFCGTDKV-UHFFFAOYSA-N OCC1C(O)C(O)C(N2C=CC(N(CCC(C(O)=O)N)C2=O)=O)O1 3-(4-hydroxyphenyl)propionate C01744 10394 NMHMNPHRMNGLLB-UHFFFAOYSA-N OC1=CC=C(CCC(O)=O)C=C1 3,4-dihydroxybenzoate C00230 72 YQUVCSBJEUQKSH-UHFFFAOYSA-N O=C(C1=CC=C(C(O)=C1)O)O 3-hydroxybehenate* 5282921 PNPWTPYWWUOMDS-UHFFFAOYSA-N O=C(O)CC(O)CCCCCCCCCCCCCCCCCCC 3-hydroxytyrosol 82755 JUUBCHWRXWPFFH-UHFFFAOYSA-N OCCC1=CC=C(O)C(O)=C1 3-indoleglyoxylic acid 73863 DWLVFWDCSFTDOD-UHFFFAOYSA-N OC(C(C1=CNC2=C1C=CC=C2)=O)=O 3-methyl-2-oxovalerate C03465,C06008,C00671 439,286,440,877 JVQYSWDUAOAHFM-UHFFFAOYSA-N CCC(C)C(C(O)=O)=O 4-acetylcatechol sulfate (1) RRWBOGSYNDIRNR-UHFFFAOYSA-N OC1=CC=C(C(C)=O)C=C1OS(=O)(O)=O 4-acetylphenol sulfate 4684006 HOFGLAYWQRGTKC-UHFFFAOYSA-N O=S(OC1=CC=C(C(C)=O)C=C1)(O)=O 4-hydroxycinnamate C00811 637542 NGSWKAQJJWESNS-ZZXKWVIFSA-N OC(/C=C/C1=CC=C(C=C1)O)=O 4-hydroxyphenylacetate C00642 127 XQXPVVBIMDBYFF-UHFFFAOYSA-N OC(CC1=CC=C(C=C1)O)=O 4-methyl-2-oxopentanoate C00233 70 BKAJNAXTPSGJCU-UHFFFAOYSA-N CC(C)CC(C(O)=O)=O 5-o-methylnaringenin CWZLMWSCLBFCBY-UHFFFAOYSA-N COC1=C(C2=CC(O)=C1)C(CC(C3=CC=C(O)C=C3)O2)=O 8-methoxykynurenate C05830 76230 BXZSKDOPGDPDEG-UHFFFAOYSA-N OC1=CC(C(O)=O)=NC(C1=CC=C2)=C2OC abscisate C11060,C06082 375,199,643,732 JLIDBLDQVAYHNE-LXGGSRJLSA-N CC1(C)CC(C=C(C)C1(O)/C=C/C(C)=CC(O)=O)=O adenosine-2',3'-cyclic monophosphate C02353 2024 KMYWVDDIPVNLME-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2C3OC(C4OP(O)(OC34)=O)CO ala-ile-ala 18218408 PNALXAODQKTNLV-UHFFFAOYSA-N O=C(NC(C(C)CC)C(NC(C)C(O)=O)=O)C(C)N alpha-ketoglutarate C00026 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N O=C(C(O)=O)CCC(O)=O apigenin C01477 5280443 KZNIFHPLKGYRTM-UHFFFAOYSA-N O=C1C(C(O)=CC(O)=C2)=C2OC(C3=CC=C(O)C=C3)=C1 apigenin 7-O(6-malonyl-beta-glucoside) C10020 5281602 JXWAQRJFONLTSI-ASDZUOGYSA-N OC(C=C1)=CC=C1C2=CC(C3=C(O)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(O)=O)=O)O4)C=C3O2)=O apigenin glucuronide (2) NKRGFKAFZUDVES-UHFFFAOYSA-N OC1=CC(O)=C2C(OC(C3=CC=C(OC4OC(C(O)=O)C(O)C(O)C4O)C=C3)=CC2=O)=C1 apigenin sulfate (1) GFEZMLJZONNHBS-UHFFFAOYSA-N OC1=CC(O)=C2C(OC(C3=CC=C(OS(=O)(O)=O)C=C3)=CC2=O)=C1 arctigenin C10545 64981 NQWVSMVXKMHKTF-JKSUJKDBSA-N O=C1[C@@H]([C@H](CO1)CC2=CC(OC)=C(OC)C=C2)CC3=CC(OC)=C(O)C=C3 benzoate C00180 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(C1=CC=CC=C1)=O branched-chain, straight-chain, or cyclo-propyl 19:1 fatty acid* CEGNNXKFJAJTAY-BMRADRMJSA-N OC(/C=C/CCCCCCCCCCCCCC(C)C)=O caffeate C01197 689043 QAIPRVGONGVQAS-DUXPYHPUSA-N O=C(O)/C=C/C1=CC=C(O)C(O)=C1 catechin D00200,C06562 9064 PFTAWBLQPZVEMU-DZGCQCFKSA-N OC1=C[C@@]([C@@H](O2)[C@@H](O)CC3=C2C=C(O)C=C3O)=CC=C1O chrysoeriol (3'-O-methylluteolin) C04293 5280666 SCZVLDHREVKTSH-UHFFFAOYSA-N O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(OC)=C(O)C=C3)=C1 coixol 10772 MKMCJLMBVKHUMS-UHFFFAOYSA-N COC1=CC(O2)=C(NC2=O)C=C1 coumaroylquinate (1) C10441 99,457,855,281,766 XWRHBGVVCOSNKO-OPGYGNEESA-N OC1(C(O)=O)C[C@@H](O)C(OC(/C=C/C2=CC=C(O)C=C2)=O)[C@H](O)C1 coumaroylquinate (2) XWRHBGVVCOSNKO-OPGYGNEESA-N OC1(C[C@H](C([C@@H](C1)O)OC(/C=C/C2=CC=C(C=C2)O)=O)O)C(O)=O coumaroylquinate (3) XWRHBGVVCOSNKO-OPGYGNEESA-N OC1(C(O)=O)C[C@@H](O)C(OC(/C=C/C2=CC=C(O)C=C2)=O)[C@H](O)C1 coumaroylquinate (4) 40466964 XWRHBGVVCOSNKO-OPGYGNEESA-N OC1(C[C@H](C([C@@H](C1)O)OC(/C=C/C2=CC=C(C=C2)O)=O)O)C(O)=O coumaroylquinate (5) XWRHBGVVCOSNKO-OPGYGNEESA-N OC1(C(O)=O)C[C@@H](O)C(OC(/C=C/C2=CC=C(O)C=C2)=O)[C@H](O)C1 coumestrol C10205 5281707 ZZIALNLLNHEQPJ-UHFFFAOYSA-N O=C1OC2=C(C=CC(O)=C2)C3=C1C4=CC=C(O)C=C4O3 cryptochlorogenic acid 9798666 GYFFKZTYYAFCTR-DUXPYHPUSA-N O=C(OC1C(O)CC(C(O)=O)(O)CC1O)/C=C/C2=CC(O)=C(O)C=C2 daidzein C10208 5281708 ZQSIJRDFPHDXIC-UHFFFAOYSA-N OC1=CC2=C(C(C(C3=CC=C(O)C=C3)=CO2)=O)C=C1 daidzein 7-O-glucuronide 11316354 MMIBOZXVZLENRZ-ZFORQUDYSA-N O=C1c2c(OC=C1c3ccc(O)cc3)cc(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)cc2 daidzein sulfate (2) 12114465 CQRHJEVIKOKQMO-UHFFFAOYSA-N OC1=CC2=C(C(C(C3=CC=C(OS(=O)(O)=O)C=C3)=CO2)=O)C=C1 daidzin (daidzein 7-O-glucoside) C10216 107971 KYQZWONCHDNPDP-QNDFHXLGSA-N O[C@H]1[C@H](OC2=CC3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=C2)O[C@H](CO)[C@H]([C@@H]1O)O digalactosylglycerol* CPJPQXHWHOMKBP-HQDWSMQCSA-N O[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@H](O)CO)O2)O[C@@H]1CO dihydroferulate 14340 BOLQJTPHPSDZHR-UHFFFAOYSA-N O=C(CCC1=CC=C(O)C(OC)=C1)O dihydrokaempferol C00974 122850 GMICVRNSOOSANN-UHFFFAOYSA-N OC(C(O)=C(C1=CC=C(O)C=C1)O2)C3=C2C=C(O)C=C3O dihydroquercetin C01617 439533 CXQWRCVTCMQVQX-UHFFFAOYSA-N OC1=CC(C2C(O)C(C(C(O)=CC(O)=C3)=C3O2)=O)=CC=C1O DIMBOA C04720 2358 GDNZNIJPBQATCZ-UHFFFAOYSA-N O=C1N(C2=C(C=C(C=C2)OC)OC1O)O diosmetin C10038 5281612 MBNGWHIJMBWFHU-UHFFFAOYSA-N COC1=C(O)C=C(C2=CC(C3=C(O)C=C(O)C=C3O2)=O)C=C1 diosmin (diosmetin 7-rutinoside) D07858,C10039 5281613 GZSOSUNBTXMUFQ-IQFYTUTQSA-N O=C1c2c(OC(c3cc(O)c(OC)cc3)=C1)cc(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@H]5O[C@H](C)[C@H]([C@@H]([C@@H]5O)O)O)cc2O docosadioate (C22-DC) C14240 7641 DGXRZJSPDXZJFG-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCCCCCCC(O)=O dodecanedioate (C12-DC) C02678 12736 TVIDDXQYHWJXFK-UHFFFAOYSA-N OC(CCCCCCCCCCC(O)=O)=O dodecenedioate (C12:1-DC)* 5283028 OHCMUMNQAHNIEP-HNQUOIGGSA-N OC(CCC/C=C/CCCCCC(O)=O)=O eicosenedioate (C20:1-DC)* NZLFRLCYQVOISV-IWQZZHSRSA-N OC(CCCCCCCCC/C=CCCCCCCCC(O)=O)=O emodin C10343 3220 RHMXXJGYXNZAPX-UHFFFAOYSA-N O=C1C2=C(C=C(O)C=C2O)C(C3=CC(C)=CC(O)=C31)=O eriodictyol C05631 440735 SBHXYTNGIZCORC-UHFFFAOYSA-N OC1=CC(C2CC(C3=C(O)C=C(O)C=C3O2)=O)=CC=C1O ferulate C01494 445858 KSEBMYQBYZTDHS-HWKANZROSA-N COC1=CC(/C=C/C(O)=O)=CC=C1O ferulic acid 4-sulfate 6305574 PZPATWACAAOHTJ-HWKANZROSA-N COC1=C(OS(O)(=O)=O)C=CC(/C=C/C(O)=O)=C1 feruloylquinate (1) RAGZUCNPTLULOL-KQJPBSFVSA-N O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O feruloylquinate (2) RAGZUCNPTLULOL-KQJPBSFVSA-N O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O feruloylquinate (3) 10133609 RAGZUCNPTLULOL-KQJPBSFVSA-N O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O feruloylquinate (4) RAGZUCNPTLULOL-KQJPBSFVSA-N O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O feruloylquinate (5) C02572 9799386 RAGZUCNPTLULOL-KQJPBSFVSA-N O[C@@](C[C@H]1O)(C(O)=O)C[C@H]([C@H]1O)OC(/C=C/C(C=C2)=CC(OC)=C2O)=O flavone derivative C26H28O14 (1)* flavone derivative C26H28O14 (2)* flavone derivative C26H28O14 (3)* flavone derivative C26H28O14 (4)* formononetin C00858 5280378 HKQYGTCOTHHOMP-UHFFFAOYSA-N O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(OC)C=C3 galactosylglycerol C05401 16048618 NHJUPBDCSOGIKX-NTXXKDEISA-N O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](O)CO)[C@@H]1O genistein C06563 5280961 TZBJGXHYKVUXJN-UHFFFAOYSA-N O=C1C(C(O)=C2)=C(C=C2O)OC=C1C(C=C3)=CC=C3O genistein sulfate* DKEIWIJUHWVGRC-UHFFFAOYSA-N O=C1C(C(O)=C2)=C(C=C2OS(=O)(O)=O)OC=C1C(C=C3)=CC=C3O gentisate C00628 3469 WXTMDXOMEHJXQO-UHFFFAOYSA-N O=C(O)C1=CC(O)=CC=C1O gentisic acid-5-glucoside 101339724 CBTFERBMQQAROP-BZNQNGANSA-N O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1CO)OC2=CC(C(O)=O)=C(O)C=C2 glucosylglycerol 10106330 AQTKXCPRNZDOJU-ZEBDFXRSSA-N O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC(CO)CO)O[C@@H]1CO glycitin (glycitein 7-O-glucoside) C16195 187808 OZBAVEKZGSOMOJ-UHFFFAOYSA-N O=C1C(C=C(OC)C(OC2C(O)C(O)C(O)C(CO)O2)=C3)=C3OC=C1C4=CC=C(O)C=C4 guanosine-2',3'-cyclic monophosphate C06194 92823 UASRYODFRYWBRC-UHFFFAOYSA-N NC1=NC2=C(C(N1)=O)N=CN2C3OC(C4OP(O)(OC34)=O)CO heptadecatrienoate (17:3)* C16344 16061034 FAFSAZIEJFMBBY-PDBXOOCHSA-N O=C(CCCCCC/C=CC/C=CC/C=CCC)O hydroquinone beta-glucopyranoside C06186 346 BJRNKVDFDLYUGJ-UHFFFAOYSA-N OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 indoleacetate C00954 802 SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(CC1=CNC2=C1C=CC=C2)=O indoleacetylaspartate 6921620 VAFNMNRKDDAKRM-UHFFFAOYSA-N OC(CC(C(O)=O)NC(CC1=CNC2=CC=CC=C12)=O)=O isoformononetin C12125 3764 LNIQZRIHAMVRJA-UHFFFAOYSA-N O=C1C2=CC=C(OC)C=C2OC=C1C(C=C3)=CC=C3O isorhamnetin 3-rutinoside UIDGLYUNOUKLBM-GEBJFKNCSA-N OC1=C(OC)C=C(C2=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)O3)C(C5=C(O)C=C(O)C=C5O2)=O)C=C1 isovitexin (apigenin 6-C-glucoside) C01714 162350 MYXNWGACZJSMBT-VJXVFPJBSA-N O=C1C2=C(OC(C3=CC=C(O)C=C3)=C1)C=C(O)C([C@](O[C@@]([C@@](O)([C@@]4(O)[H])[H])(CO)[H])([C@@]4(O)[H])[H])=C2O jasmonic acid C08491 5281166 ZNJFBWYDHIGLCU-HWKXXFMVSA-N O=C(O)C[C@@H](CCC1=O)[C@H]1C/C=CCC kaempferin (kaempferol 3-O-rhamnoside) C16911 5316673 SOSLMHZOJATCCP-AEIZVZFYSA-N OC1=CC(O)=C2C(OC(C3=CC=C(O)C=C3)=C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)C2=O)=C1 kaempferol 3-O-glucoside/galactoside C12249 52,821,025,462,193 JPUKWEQWGBDDQB-BRWWBSHYSA-N O=C1C2=C(C=C(C=C2OC(C3=CC=C(C=C3)O)=C1O[C@H]4[C@@H]([C@@H]([C@@H](C(O4)CO)O)O)O)O)O kynurenate C01717 3845 HCZHHEIFKROPDY-UHFFFAOYSA-N OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1 lactobacillic acid 656761 IJKRDVKGCQRKBI-UHFFFAOYSA-N CCCCCCC1CC1CCCCCCCCCC(O)=O lariciresinol 4-O-glucoside 45027869 KNFOHFRALRKTOJ-UHFFFAOYSA-N COC1=C(O)C=CC(CC2COC(C3=CC(OC)=C(OC4C(O)C(O)C(O)C(CO)O4)C=C3)C2CO)=C1 liriodendrin C20786 73,636,226,371 FFDULTAFAQRACT-XKBSQSBASA-N COc1c(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)c(OC)cc([C@@H]3[C@H]4CO[C@H](c5cc(OC)c(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)c(OC)c5)[C@H]4CO3)c1 luteolin 6-C-glucoside C01821 114776 ODBRNZZJSYPIDI-JWFOYSBNSA-N OC1=CC(C2=CC(C3=C(O)C(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=O)=CC=C1O luteolin 7-rutinoside C12630 5282152 SHPPXMGVUDNKLV-KMFFXDMSSA-N O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC(O)=C(C(C=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C2)[C@@H]1O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O luteolin 8-C-glucoside C10114 5281675 PLAPMLGJVGLZOV-YWFAZRBLSA-N OC1=CC(C2=CC(C3=C(O)C=C(O)C(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O2)=O)=CC=C1O maltitol/lactitol/cellobiotol/palatinol VQHSOMBJVWLPSR-UHFFFAOYSA-N OC(C(OC1CO)OC(C(O)C(O)CO)C(O)CO)C(C1O)O matairesinol C10682 119205 MATGKVZWFZHCLI-GJZGRUSLSA-N OC1=CC=C(C[C@H]2[C@@H](CC3=CC=C(O)C(OC)=C3)COC2=O)C=C1OC methyl 3-(4-hydroxyphenylacrylate) 5319562 NITWSHWHQAQBAW-DAXSKMNVSA-N COC(/C=Cc1ccc(O)cc1)=O methyl-4-hydroxybenzoate sulfate 10657183 IBEAHXYYSZWGED-UHFFFAOYSA-N O=C(OC)C1=CC=C(OS(=O)(O)=O)C=C1 N-[3',4'-dihydroxy-(E)-cinnamoyl]-tyrosine 9734 JRXLVUMFJASLDR-PXYYCUNGSA-N OC([C@@H](NC(/C=C/C1=CC(O)=C(O)C=C1)=O)CC2=CC=C(O)C=C2)=O N6-acetyllysine C02727 92832 DTERQYGMUDWYAZ-ZETCQYMHSA-N N[C@@H](CCCCNC(C)=O)C(O)=O N-acetyltyrosine 68310 CAHKINHBCWCHCF-JTQLQIEISA-N OC1=CC=C(C[C@@H](C(O)=O)NC(C)=O)C=C1 naringenin C00509 932 FTVWIRXFELQLPI-UHFFFAOYSA-N O=C1C(C(O)=CC(O)=C2)=C2OC(C3=CC=C(O)C=C3)C1 naringenin 7-O-glucoside C09099 92794 DLIKSSGEMUFQOK-RINAGGJESA-N OC1=CC=[C@]([C@@H]2CC(C3=C(O)C=C(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=O)C=C1 N-lactoyl isoleucine OC([C@@H](NC([C@H](C)O)=O)[C@H](CC)C)=O N-succinyl-isoleucine 4153270 LLXWDSPVRCKBPZ-UHFFFAOYSA-N OC(CCC(NC(C(C)CC)C(O)=O)=O)=O N-succinyl-leucine 3467259 NEOQZHHRAAELEV-UHFFFAOYSA-N OC(CCC(NC(CC(C)C)C(O)=O)=O)=O N-succinyl-phenylalanine 3131586 CWAGPBPLOYGROC-UHFFFAOYSA-N OC(CCC(NC(CC1=CC=CC=C1)C(O)=O)=O)=O phenylacetylaspartate 13958181 SVFKZPQPMMZHLZ-UHFFFAOYSA-N O=C(CC1=CC=CC=C1)NC(C(O)=O)CC(O)=O phenyllactate (PLA) C05607 3848 VOXXWSYKYCBWHO-UHFFFAOYSA-N OC(C(O)=O)CC1=CC=CC=C1 p-hydroxybenzaldehyde C00633 126 RGHHSNMVTDWUBI-UHFFFAOYSA-N OC1=CC=C(C([H])=O)C=C1 pinoresinol C05366 73399 HGXBRUKMWQGOIE-AFHBHXEDSA-N OC(C(OC)=C1)=CC=[C@]1[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3[C@]4=CC(OC)=C(O)C=C4 pyroglutamylalanine* 159907 YIJVJUARZXCJJP-WHFBIAKZSA-N O=C([C@H](CC1)N([H])C1=O)N([H])[C@H](C(O)=O)C quercetin 3alpha-arabinofuranoside BDCDNTVZSILEOY-UXYNSRGZSA-N O=C1C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)=C(C3=CC(O)=C(O)C=C3)OC4=CC(O)=CC(O)=C14 quercetin 3-galactoside C10073 5281643 OVSQVDMCBVZWGM-DTGCRPNFSA-N O=C1C(O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)=C(C3=CC=C(O)C(O)=C3)OC4=CC(O)=CC(O)=C14 quercetin 3-glucoside C05623 5280804 OPJZLUXFQFQYAI-DFPZAJLCSA-N O=C1C2=C(OC(C3=CC(O)=C(O)C=C3)=C1O[C@@](O[C@@]([C@@](O)(CO)[H])([C@]4(O)[H])[H])([C@]4(O)[H])[H])C=C(O)C=C2O quercetin 3-O-alpha-arabinopyranside 5481224 PZZRDJXEMZMZFD-IEGSVRCHSA-N O=c1c(c(O)cc(O)c2)c2oc(c3ccc(O)c(O)c3)c1O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4 quercetin-3-glucuronide 527,458,512,004,528 DUBCCGAQYVUYEU-ZUGPOPFOSA-N O=c1c(c(O)cc(O)c2)c2oc(c3ccc(O)c(O)c3)c1O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4 quercetin-3-sulfate C00616 528,036,221,676,162 DNAYVNOVGHZZLH-UHFFFAOYSA-N OC1=CC(C(O2)=C(OS(=O)(O)=O)C(C3=C2C=C(O)C=C3O)=O)=CC=C1O quercitrin (quercetin 3-rhamnoside) C01750 5280459 OXGUCUVFOIWWQJ-HQBVPOQASA-N O=C1C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(C3=CC(O)=C(O)C=C3)OC4=C1C(O)=CC(O)=C4 raffinose C00492 10542 MUPFEKGTMRGPLJ-FNYBZYCHSA-N [H][C@@](OC(CO)([H])[C@]([H])(O)[C@@]([H])1O)(OCC(O[C@]([H])(O[C@]2(C([C@]([H])(O)[C@@](O2)(CO)[H])(O)[H])CO)[C@@]([H])3O)([H])[C@](O)([H])[C@@]3([H])O)[C@@]1([H])O rhoifolin (apigenin-7-neohesperidoside) C12627 5282150 RPMNUQRUHXIGHK-PYXJVEIZSA-N C[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=CC4=O)=C3)O1 rosmarinate C01850 639655 DOUMFZQKYFQNTF-WUTVXBCWSA-N OC([C@@H](CC1=CC(O)=C(C=C1)O)OC(/C=C/C2=CC(O)=C(C=C2)O)=O)=O rutin (quercetin 3-rutinoside) C05625 5280805 IKGXIBQEEMLURG-HBDMDJFOSA-N OC1=CC(O)=CC2=C1C(C(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)C(CO[C@@H]4[C@@H](O)[C@@H](O)[C@H](O)C(C)O4)O3)=C(C5=CC(O)=C(O)C=C5)O2)=O rutinose C08247 441429 OVVGHDNPYGTYIT-BNXXONSGSA-N C[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)O2)O1 salicin (salicyl alcohol glucoside) C01451 439503 NGFMICBWJRZIBI-UHFFFAOYSA-N OCC1C(O)C(O)C(O)C(OC2=C(CO)C=CC=C2)O1 salicylate-glucoside 4596190 TZPBMNKOLMSJPF-TWEVDUBQSA-N OC(C(C=CC=C1)=C1OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=O salidroside C06046 159278 ILRCGYURZSFMEG-RKQHYHRCSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OCCC2=CC=C(C=C2)O secoisolariciresinol C18167 65373 PUETUDUXMCLALY-HOTGVXAUSA-N OC1=CC=C(C[C@@H](CO)[C@H](CO)CC2=CC=C(O)C(OC)=C2)C=C1OC sinapate C00482 637775 PCMORTLOPMLEFB-ONEGZZNKSA-N OC1=C(OC)C=C(/C=C/C(O)=O)C=C1OC sinapoyl aldehyde C05610 5280802 CDICDSOGTRCHMG-ONEGZZNKSA-N COC1=CC(/C=C/C=O)=CC(OC)=C1O soyasaponin I C08983 122097 PTDAHAWQAGSZDD-IOVCITQVSA-N O[C@H]1[C@@]2(C)[C@](CC(C)(C)C1)([H])C3=CC[C@@]([C@](CC4)(C)[C@]5([H])[C@](CO)(C)[C@H]4O[C@@H]([C@@H]([C@H]6O)O[C@@H]([C@@H]([C@H]7O)O[C@@H]([C@@H]([C@@H]8O)O)O[C@@H](C)[C@@H]8O)O[C@H](CO)[C@@H]7O)O[C@H](C(O)=O)[C@H]6O)([H])[C@](CC5)(C)[C@]3(C)CC2 soyasaponin II C12081 443614 IBZLICPLPYSFNZ-IVWMTKFPSA-N O=C([C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)O)O)O[C@H]4CC[C@@]5([C@H]6CC=C7[C@@H]8CC(C)(C[C@H]([C@@]8(CC[C@]7([C@@]6(CC[C@H]5[C@]4(CO)C)C)C)C)O)C)C)O soyasaponin III C19865 21607811 OKIHRVKXRCAJFQ-ZYNCYBBUSA-N O[C@@H]1[C@@]2(C)[C@@](CC(C)(C)C1)([H])C3=CCC([C@](CC4)(C)C5C(CO)(C)C4O[C@@H]([C@@H]([C@H]6O)O[C@@H]([C@@H]([C@H]7O)O)O[C@H](CO)[C@@H]7O)O[C@H](C(O)=O)[C@@H]6O)[C@](CC5)(C)[C@]3(C)CC2 sulfate* C00059 5152822 QAOWNCQODCNURD-UHFFFAOYSA-N OS(O)(=O)=O syringic acid C10833 10742 JMSVCTWVEWCHDZ-UHFFFAOYSA-N O=C(C1=CC(OC)=C(O)C(OC)=C1)O tyrosol sulfate 102186806 VCRXMIQBQGCAAL-UHFFFAOYSA-N O=S(OC1=CC=C(CCO)C=C1)(O)=O uridine-2',3'-cyclic monophosphate C02355 439715 HWDMHJDYMFRXOX-UHFFFAOYSA-N OCC1OC(N2C=CC(NC2=O)=O)C3OP(O)(OC13)=O valylleucine 352039 XCTHZFGSVQBHBW-UHFFFAOYSA-N O=C(C(C(C)C)N)NC(CC(C)C)C(O)=O vanillate C06672 8468 WKOLLVMJNQIZCI-UHFFFAOYSA-N OC1=CC=C(C(O)=O)C=C1OC vanillin C00755 1183 MWOOGOJBHIARFG-UHFFFAOYSA-N COC1=CC(C([H])=O)=CC=C1O vitexin (apigenin 8-C-glucoside) C01460 5280441 SGEWCQFRYRRZDC-SZCFVHRKSA-N O=C1C=C(C2=CC=C(O)C=C2)OC3=C1C(O)=CC(O)=C3[C@@](O[C@]([C@](O)([C@]4(O)[H])[H])(CO)[H])([C@]4(O)[H])[H] X-18410 X-19924 X-23201 X-23208 X-23216 X-23230 X-23231 X-23240 X-23301 X-23302 X-23368 X-23447 X-23610 X-23911 X-23919 X-23925 X-23926 X-23931 X-23933 X-23934 X-23939 X-23941 X-23942 X-23944 X-23945 X-23947 X-23950 X-23951 X-23957 X-23959 X-23961 X-23965 X-23974 X-24639 X-24840 X-24842 X-24996 X-25242 X-25260 X-25365 X-25367 X-25840 X-25967 METABOLITES_END #END