#METABOLOMICS WORKBENCH KaraMcNamara_20250117_081509 DATATRACK_ID:5539 STUDY_ID:ST003700 ANALYSIS_ID:AN006071 PROJECT_ID:PR002297 VERSION 1 CREATED_ON February 3, 2025, 5:29 pm #PROJECT PR:PROJECT_TITLE Aconitate decarboxylase 1 mediates inflammation in colitis and maintains PR:PROJECT_TITLE homeostasis of the metabolome and microbiome PR:PROJECT_SUMMARY Background & Aims: Aconitate decarboxylase 1 (ACOD1) is implicated in innate PR:PROJECT_SUMMARY immunity and inflammatory responses. We determined the role of ACOD1 in colon PR:PROJECT_SUMMARY inflammation and colitis-associated carcinoma (CAC). Methods: Human inflammatory PR:PROJECT_SUMMARY bowel disease transcriptomic datasets and banked RNA samples were interrogated. PR:PROJECT_SUMMARY C57BL/6 wild-type (WT) and Acod1–/– mice were infected with Citrobacter PR:PROJECT_SUMMARY rodentium or given one or two cycles of 4% dextran sulfate sodium (DSS) as PR:PROJECT_SUMMARY models of colitis. For CAC, mice were given 12.5 mg/kg azoxymethane (AOM) PR:PROJECT_SUMMARY followed by 3 cycles of 4% DSS. Clinical and histological parameters were PR:PROJECT_SUMMARY assessed. Tissues and stool were used for metabolomic and 16S microbiome PR:PROJECT_SUMMARY analyses, respectively. Results: ACOD1 expression is increased in ulcerative PR:PROJECT_SUMMARY colitis (UC) and Crohn’s disease (CD) tissues compared to controls. C. PR:PROJECT_SUMMARY rodentium infection caused body weight loss only in Acod1–/– mice, which had PR:PROJECT_SUMMARY increased histologic injury versus wild-type. In DSS colitis, we observed PR:PROJECT_SUMMARY decreased colon length and increased histologic injury in Acod1–/– versus PR:PROJECT_SUMMARY wild-type mice. There was an altered metabolome in Acod1–/– versus wild-type PR:PROJECT_SUMMARY colon tissues, and during colitis, purine metabolism was most markedly affected. PR:PROJECT_SUMMARY AOM-DSS-treated Acod1–/– animals exhibited more inflammation and injury but PR:PROJECT_SUMMARY no difference in tumorigenesis. 16S microbiome analysis revealed significant PR:PROJECT_SUMMARY differences in phyla and genera; notably an increase in Bacteroidetes and PR:PROJECT_SUMMARY decrease in Proteobacteria in Acod1–/– mice, indicating a dysbiotic state. PR:PROJECT_SUMMARY Conclusions: While ACOD1 is increased in human inflammatory bowel disease (IBD) PR:PROJECT_SUMMARY tissues, our data indicate that this enzyme has a protective role in acute and PR:PROJECT_SUMMARY chronic experimental colitis and is associated with prevention of intestinal PR:PROJECT_SUMMARY dysbiosis and stabilization of the metabolome. PR:INSTITUTE Vanderbilt University PR:LAST_NAME McNamara PR:FIRST_NAME Kara PR:ADDRESS 2215 Garland Ave, Nashville, TN 37232 PR:EMAIL kara.mcnamara@vanderbilt.edu PR:PHONE 5087333664 #STUDY ST:STUDY_TITLE Untargeted metabolomics investigating the role of aconitate decarboxylase 1 ST:STUDY_TITLE during colitis ST:STUDY_SUMMARY We performed untargeted metabolomics on flash frozen colonic tissue from naive, ST:STUDY_SUMMARY Citrobacter rodentium-infected, and DSS-treated WT and Acod1 deficient mice. ST:INSTITUTE Vanderbilt University ST:LAST_NAME McNamara ST:FIRST_NAME Kara ST:ADDRESS 2215 Garland Ave, Nashville, TN 37232 ST:EMAIL kara.mcnamara@vanderbilt.edu ST:PHONE 5087333664 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/7 WT and Acod1-/- ; Citrobacter rodentium DBS100 SU:AGE_OR_AGE_RANGE 8-12 weeks SU:GENDER Male and female SU:ANIMAL_ANIMAL_SUPPLIER C57BL/6 Acod1–/– mice28 were provided by Dr. Edward Sherwood at Vanderbilt SU:ANIMAL_ANIMAL_SUPPLIER University Medical Center SU:ANIMAL_HOUSING VA animal facility SU:ANIMAL_LIGHT_CYCLE 12 on/ 12 off SU:ANIMAL_FEED 5L0D chow (LabDiet) SU:ANIMAL_WATER Regular water or water with 4% Dextran sulfate sodium (DSS) (TdB Labs) #FACTORS #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 - S01 Sample source:Colon | Genotype:WT | Treatment:Control RAW_FILE_NAME(Raw file name )=S01.mzML SUBJECT_SAMPLE_FACTORS - S02 Sample source:Colon | Genotype:WT | Treatment:Control RAW_FILE_NAME(Raw file name )=S02.mzML SUBJECT_SAMPLE_FACTORS - S03 Sample source:Colon | Genotype:WT | Treatment:Control RAW_FILE_NAME(Raw file name )=S03.mzML SUBJECT_SAMPLE_FACTORS - S04 Sample source:Colon | Genotype:WT | Treatment:Control RAW_FILE_NAME(Raw file name )=S04.mzML SUBJECT_SAMPLE_FACTORS - S05 Sample source:Colon | Genotype:WT | Treatment:Control RAW_FILE_NAME(Raw file name )=S05.mzML SUBJECT_SAMPLE_FACTORS - S06 Sample source:Colon | Genotype:Acod1 | Treatment:Control RAW_FILE_NAME(Raw file name )=S06.mzML SUBJECT_SAMPLE_FACTORS - S07 Sample source:Colon | Genotype:Acod1 | Treatment:Control RAW_FILE_NAME(Raw file name )=S07.mzML SUBJECT_SAMPLE_FACTORS - S08 Sample source:Colon | Genotype:Acod1 | Treatment:Control RAW_FILE_NAME(Raw file name )=S08.mzML SUBJECT_SAMPLE_FACTORS - S09 Sample source:Colon | Genotype:Acod1 | Treatment:Control RAW_FILE_NAME(Raw file name )=S09.mzML SUBJECT_SAMPLE_FACTORS - S10 Sample source:Colon | Genotype:Acod1 | Treatment:Control RAW_FILE_NAME(Raw file name )=S10.mzML SUBJECT_SAMPLE_FACTORS - S11 Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S11.mzML SUBJECT_SAMPLE_FACTORS - S12 Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S12.mzML SUBJECT_SAMPLE_FACTORS - S13 Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S13.mzML SUBJECT_SAMPLE_FACTORS - S14 Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S14.mzML SUBJECT_SAMPLE_FACTORS - S15 Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S15.mzML SUBJECT_SAMPLE_FACTORS - S16 Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S16.mzML SUBJECT_SAMPLE_FACTORS - S17 Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S17.mzML SUBJECT_SAMPLE_FACTORS - S18 Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S18.mzML SUBJECT_SAMPLE_FACTORS - S19 Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S19.mzML SUBJECT_SAMPLE_FACTORS - S20 Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium RAW_FILE_NAME(Raw file name )=S20.mzML SUBJECT_SAMPLE_FACTORS - S21 Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S21.mzML SUBJECT_SAMPLE_FACTORS - S22 Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S22.mzML SUBJECT_SAMPLE_FACTORS - S23 Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S23.mzML SUBJECT_SAMPLE_FACTORS - S24 Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S24.mzML SUBJECT_SAMPLE_FACTORS - S25 Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S25.mzML SUBJECT_SAMPLE_FACTORS - S26 Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S26.mzML SUBJECT_SAMPLE_FACTORS - S27 Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S27.mzML SUBJECT_SAMPLE_FACTORS - S28 Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S28.mzML SUBJECT_SAMPLE_FACTORS - S29 Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S29.mzML SUBJECT_SAMPLE_FACTORS - S30 Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium RAW_FILE_NAME(Raw file name )=S30.mzML #COLLECTION CO:COLLECTION_SUMMARY Flash frozen colonic tissues from C. rodentium-infected or DSS-treated WT and CO:COLLECTION_SUMMARY Acod1–/– animals were subjected to untargeted metabolomic analysis. CO:COLLECTION_PROTOCOL_FILENAME Metabolomics Protocol CO:SAMPLE_TYPE Colon CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY Mice were inoculated with a single sublethal dose of 5 x 108 C. rodentium DBS100 TR:TREATMENT_SUMMARY via oral gavage. Control mice received sterile Luria-Bertani broth. Animals were TR:TREATMENT_SUMMARY monitored and weighed daily for 14 days. At day 14, mice were sacrificed, and TR:TREATMENT_SUMMARY the colons were removed, measured, cleaned, and weighed. Proximal and distal TR:TREATMENT_SUMMARY pieces of colon were collectedand flash frozen for metabolomic analysis. In the TR:TREATMENT_SUMMARY acute model of DSS-induced colitis, WT and Acod1–/– mice were treated with TR:TREATMENT_SUMMARY 4% DSS (TdB Labs) in their drinking water for 5 days before the DSS was removed TR:TREATMENT_SUMMARY and replaced with regular water for an additional 5 days. At day 10, mice were TR:TREATMENT_SUMMARY sacrificed, and the colons were removed, measured, cleaned, and weighed. TR:TREATMENT_SUMMARY Proximal and distal pieces of colon were collectedand flash frozen for TR:TREATMENT_SUMMARY metabolomic analysis. TR:TREATMENT Either infection with Citrobacter rodentium for 14 days or treated with 4% DSS TR:TREATMENT in their drinking water for 5 days TR:TREATMENT_ROUTE Oral gavage for the bacteria and in the drinking water for the DSS TR:TREATMENT_DOSE 5 x 108 C. rodentium and 4% DSS TR:TREATMENT_DOSEDURATION 14 days for bacteria and 5 days of DSS TR:ANIMAL_ENDP_EUTHANASIA 14 days and 10 days #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Flash frozen pieces of colon were used for the untargeted metabolomics. Colonic SP:SAMPLEPREP_SUMMARY tissues were homogenized by sonication in water:methanol (9:1) containing 50 mM SP:SAMPLEPREP_SUMMARY ammonium acetate (pH ~6) to yield a tissue density of 50 mg/ml. An aliquot of SP:SAMPLEPREP_SUMMARY the homogenate was combined with HPLC-grade methanol, vortexed vigorously, and SP:SAMPLEPREP_SUMMARY centrifuged. The supernatant was diluted with an equal volume of HPLC- grade SP:SAMPLEPREP_SUMMARY acetonitrile. SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACT_STORAGE Described in summary #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UHPLC HILIC mode CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish UHPLC CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 HILIC-Z (150 x 2.1mm, 1.9 um) CH:SOLVENT_A 90% water/10% acetonitrile; 0.2% acetic acid; 15 mM ammonium acetate CH:SOLVENT_B 90% acetonitrile/5% methanol/5% water; 0.2% acetic acid; 15 mM ammonium acetate CH:FLOW_GRADIENT 0min, 85% B; 2min, 85% B; 5min, 30% B; 9min, 30%B; 11min, 85% B; 20min, 85% B CH:FLOW_RATE 300 uL/min CH:COLUMN_TEMPERATURE 22 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS data dependent acquisition with 60k resolution for MS1 and 15K resolution for MS:MS_COMMENTS MS2; data was processed with MS-Dial ver 4.90 and further processed using Excel MS:MS_COMMENTS and Metaboanalyst MS:MS_RESULTS_FILE ST003700_AN006071_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples S01 S02 S03 S04 S05 S06 S07 S08 S09 S10 S11 S12 S13 S14 S15 S16 S17 S18 S19 S20 S21 S22 S23 S24 S25 S26 S27 S28 S29 S30 Factors Sample source:Colon | Genotype:WT | Treatment:Control Sample source:Colon | Genotype:WT | Treatment:Control Sample source:Colon | Genotype:WT | Treatment:Control Sample source:Colon | Genotype:WT | Treatment:Control Sample source:Colon | Genotype:WT | Treatment:Control Sample source:Colon | Genotype:Acod1 | Treatment:Control Sample source:Colon | Genotype:Acod1 | Treatment:Control Sample source:Colon | Genotype:Acod1 | Treatment:Control Sample source:Colon | Genotype:Acod1 | Treatment:Control Sample source:Colon | Genotype:Acod1 | Treatment:Control Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium (+)-Dihydrokavain 17969988 25681468 17651596 28273696 18018384 16809744 20428134 4023486 3491037 10149616 33353804 15236847 21126196 12510708 15877972 21794382 46479848 36156824 19038416 24144942 20470192 32941842 12671882 16228294 28078386 92619904 31660756 20587388 112442016 22924502 (+)-Dihydrokavain_2 17969986 25681468 17651596 28273696 18018384 16809744 20428134 4023486 13216351 10149138 33353804 15236847 21126194 12510708 15877972 21794380 46479848 36156824 19038416 24144942 19730136 32941842 12671882 16228293 28098416 92619904 31660754 20587388 112442024 22924502 (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione 0 34130 12572 61200 39076 26493 0 0 0 0 0 58710 0 14153 57266 17977 48474 0 0 17832 0 26365 0 0 0 0 0 0 0 0 (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione_2 2238275 1132501 958378 1015985 1587406 76455 1427632 480588 2928022 1060541 3211970 1794690 3372014 2411860 4832068 2357269 4393965 1779268 1455818 2018824 845962 3889264 0 739943 702327 213651 936670 1231627 31595 1532327 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one 2850952 933894 320462 1343725 1253113 615045 1118789 228602 3744946 1829976 3292784 3837157 5073984 1313753 3639942 1364064 16142795 3018474 2543600 1789874 1653670 6184976 1483120 1239826 1024979 4251 786836 1296830 9537 4577532 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one_2 263346 5268 13089 205494 38245 195570 36294 25191 26102 438469 5889 116421 163780 205945 252250 37161 89732 2829 28183 2496 46958 1474 1294413 1955443 1475556 796 1338679 668100 17017 756032 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one_3 1521170 5050120 11491478 27463122 10734857 9903019 18439200 1108035 27995034 5178616 6631768 2192634 13168885 7753478 21444118 7058926 5169607 2820316 6009004 9608718 5993138 51403636 5025530 5322665 12180721 6947773 13420355 9297311 4649686 13278893 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one_4 64415 890477 143492 190613 90002 582113 2996106 12192 486298 4705 4056519 577768 6802262 142419 2554388 1061847 15887305 11370872 355737 6163243 252247 2487129 1833690 450827 4391148 1623255 2750444 915066 2596472 527541 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one_5 147405 143160 86886 550038 49171 161796 74214 6605 0 24002 201633 161379 139112 118120 416517 203922 750156 152854 112489 219797 50305 2137186 104409 47682 242976 1492992 155257 77100 467223 209082 (2R)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one 474122 1296956 1649622 344900 468714 799412 254737 105849 241678 190981 749528 134178 189512 320651 339898 133307 465862 496013 246624 54629 1166244 561799 15581 640412 1818560 266320 1528235 887205 147981 343077 (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate 5878094 19594602 6181407 25080484 17702210 3606482 4533779 48605 2751946 4359797 2055794 3069950 5818747 6601355 40908188 4545060 20912152 4000533 3857032 5871554 1096026 19940446 6848188 3090054 2619168 2223607 2828094 6523784 3468225 5338382 (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate_2 25461166 19594602 27300042 24824980 17794770 17256084 19126272 2124053 13486395 20377878 9371739 15615020 25182914 29182464 40908188 17108014 20943920 16343053 16741054 24772240 9803275 20098426 29651764 14531373 12435820 10225232 12267597 26963698 17610578 19950260 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol 1500137 1976906 459761 1569641 4598962 4451070 5108767 3603508 5696233 4158557 4030296 2339008 3796834 950135 539770 3199444 1948506 4352352 3359059 3571372 4572690 1627884 2248060 753718 3469247 1172926 2485032 640636 318312 1003795 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol 59288 112696 18328 245730 21157 119472 0 0 0 50605 30291 22196 31129 0 0 61942 0 0 0 0 0 0 0 171339 23488 0 0 30994 0 0 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methyl-5-propan-2-ylphenoxy)oxane-3,4,5-triol 176858 2525202 717676 1003646 264470 311517 190600 25783 211387 104773 2017680 302300 392535 583727 1371476 5351302 4935154 2974968 1388036 584546 195479 814059 37634 264977 288994 1737353 185420 203628 178986 187756 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol 2524190 2282858 2047764 1806658 2290640 216212 1170777 249150 901629 1445755 775990 1200671 1379344 1238657 2419238 1337372 5587152 839150 600553 863005 588591 2515630 758219 1326544 645894 1457338 1398972 1249385 1269566 1044244 (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26793 0 0 0 0 20000 0 0 0 169930 0 0 77015 0 (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one 3792382 3207130 2649512 19023492 4874242 4947140 1571308 2836882 4515136 2089832 7386656 2380982 3053281 2832474 2926682 2233812 2504684 1666507 1801469 1565100 2555221 2295445 1566523 3360031 1159032 3868047 1834714 2841856 641645 2119487 (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 574695 1237913 637785 940231 415889 2143109 2107711 618694 611875 227905 389552 116942 582643 665945 999521 560868 645653 528222 280789 602565 0 809916 151750 95854 643498 731361 184814 255367 554248 1014172 (3aR,4R,5aS,6S,9aR,9bS)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 41229 0 35942 96888 30471 56621 70364 53070 31701 47915 19946 42453 49415 53259 62572 19843 61553 30348 35049 49557 0 587231 109959 15620 23998 1650939 42998 27084 324114 0 (3aR,5aR,9bR)-3a-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one 1338633 1933808 306395 451001 234881 389025 337391 86418 544006 177789 313951 174937 346096 819057 961828 673838 1275880 407861 237359 316955 140812 650315 132064 355748 281432 833836 101823 200080 728810 331838 (3R)-4,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one 0 0 0 0 0 331098 27476 14388 0 0 180 0 0 0 0 0 0 1613 0 244 369 1039 0 0 1167 102772040 380738 0 159138064 906937 (3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one 4070228 14768612 9120470 9193546 9822290 4893410 784756 13696 953237 1463855 3300057 1656563 2981563 1634759 3487058 3143622 2280055 2498243 2139256 576321 223 10494196 38649 3810528 4562822 433802 10232434 13654930 0 2948820 (3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one 2242118 11879956 1062873 2436379 1990905 2249567 1880055 84293 1300537 333623 2921651 988608 1005575 586147 1103017 4104640 2935431 1670954 727733 1159673 1375374 4923324 335334 1378131 2057981 2015973 2284875 1417474 571839 354515 (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid 372671 538660 289132 656027 192302 185065 332477 35510 348717 227975 245360 151545 168428 159393 465430 256726 455299 196886 154716 209394 124312 412192 170838 92234 146299 1981874 290973 200232 856674 103861 (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione 4991760 2858425 770760 7652620 988551 3811168 3541624 381342 1510503 1778009 493755 1960454 3931066 1609173 1325428 4472822 1449820 1035963 1136822 589828 274404 3967 5949996 2389052 1574853 1511468 618840 1069887 1578164 1255729 (3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decane-6-sulfonic acid 578144 660397 551590 652937 548842 331189 449733 147352 521349 570499 354579 537084 432529 515543 756180 655125 708438 505541 525206 560936 265601 473475 210630 293036 310877 645327 457393 467610 787629 362440 (3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione 73845544 194343712 10565118 178954560 3388506 122014960 27411794 958961 7524922 6813160 3826056 4019897 9688439 17747674 23057308 167010672 26202740 1621119 1923324 3365155 1730247 11480952 13996146 14025462 5240985 1175774 2985578 2402063 366076 1457462 (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one 500890 721103 378152 1600384 453268 769177 494291 98014 296901 179996 833342 1054299 928371 786103 1484319 1175771 3503614 917640 664130 918755 376895 2586649 388987 333261 529780 2435292 507052 421963 2641827 624810 (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one_2 1798386 4619390 4814042 7201729 3373327 5113899 8850901 1400718 8501310 1829393 9479837 1494890 5993648 2328977 6371107 3164478 5523036 1355282 1156044 1813099 1436570 27733214 1563677 1565933 6137682 2702374 2235672 2659916 1182133 3598592 (4E)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.0?,?]dodecane-8-carboxylic acid 2057075 4025744 3454627 8309898 6078334 3141550 2250744 55171 1616366 2436060 2215430 2871498 2660704 840237 1301945 2442087 5152397 948946 1430549 3336378 2831632 3121454 4391390 2995338 2606637 23024474 2913303 3583757 46839000 3633975 (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 850308 1391520 614426 970842 519148 5256190 4294846 3267370 1550071 1045773 1110723 553796 623518 720402 777039 869262 270556 434787 578728 118421 1581237 532477 647509 790821 1338609 1926754 263366 474989 452738 1512494 (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid_2 541988 513959 659205 1830991 93001 7145500 1837326 98123 1742417 599304 1058455 294022 908185 289328 577671 503142 1180390 382581 15454 139890 127823 1478623 70958 172091 1605180 702408 27884 102313 0 273027 (6Z,10E)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 1514 441698 1037 8901 2302 1637 920 181451 0 0 39442 0 36608 1636 618560 1048 903095 0 0 8512 1952 362888 32307 0 1335 0 0 0 4859 2397 (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione 0 0 0 784 14951 0 0 10454 0 0 0 0 0 0 0 0 0 0 17910 0 0 0 0 0 0 610231 33478 0 2405166 85301 (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione 6276 0 0 0 0 140773 44131 9843 168334 0 293779 0 56931 0 0 0 0 0 0 0 0 438237 0 0 20604 42501 0 0 0 0 (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione_2 0 0 982 1944 1118 24093 0 0 0 2267 2391 0 0 741 0 0 0 0 0 0 2411 0 0 0 0 1352904 0 964 3530042 1249 (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol 259729 6578596 715927 665418 7309749 695134 300825 12625 217314 344912 1131911 810759 699172 819060 579225 1802694 1028629 1483794 469375 640926 479474 3484336 0 884612 375501 1864813 586339 458000 79871 459441 (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol_2 40243 704187 238995 701804 900755 502679 83258 0 203766 78272 661854 550559 333779 562630 694120 2292964 6456824 1795749 633812 521791 590616 1911973 45286 239542 255083 399582 379302 305011 0 360786 (Methylsulfanyl)butyl glucosinolate 89288 289 4869 24617 69289 4897 13377 24674 63089 82128 111914 144001 92184 48782 0 112439 13448 285569 189320 115154 347982 0 419 86141 87958 50444 80703 80820 0 0 (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid 881572 1225685 1266184 1194652 1193058 781544 1024959 45089 1437575 301698 1413652 1524094 1362170 1280004 1025276 1132984 539690 1382230 1040249 1352990 741639 698175 608623 1113578 750704 0 1080458 1352275 0 416272 [(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate 461621 1191071 580431 164940 167209 1337332 573861 541154 146665 145258 1122808 72028 271289 108471 173748 245383 483166 692964 275033 77297 538988 223777 0 124101 499686 887769 482456 1001221 61574 213310 [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate 253444 1059243 648893 713458 579590 388441 160798 0 189304 30046 649009 96399 222990 183702 281079 333773 469846 225381 198564 0 46640 671992 0 54394 321224 103647 499437 316782 0 113006 [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate_2 91981 56094 139792 1673 126983 0 0 462 42081 150360 133893 68330 93831 88193 49356 57325 536426 55395 57354 0 43000 108649 77627 0 0 177661 66996 185337 265634 280244 [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate 306120 774019 603708 918191 147598 264835 48854 0 189748 623825 69764 44087 98751 26863 344173 8036 1075873 221497 118990 138551 284219 857812 36244 111922 476550 398669 116210 416719 740728 457002 [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate_2 423527 565189 1197152 950382 471487 402450 20447 60041 212774 647677 152728 89948 250792 65242 71061 133026 594340 209731 214269 184510 449550 623357 0 164238 568268 717111 312557 710799 637092 224920 [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 173615 1672998 123524 1771224 155063 26093 58449 9146 71154 63185 404230 125825 42835 266890 2911224 108511 1049447 766676 89658 352747 64711 3024731 724720 7362 285473 1004822 238481 345685 760798 1867945 [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate_2 654246 978286 961288 4667668 1503681 1621668 1170084 77386 377398 202250 3193686 811492 1259163 426261 937961 1396169 2053437 1777604 1091938 2032342 2218791 3528882 1861908 1447124 3322200 3140528 2447855 922707 12606623 2233000 [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate 101167680 89901144 101521656 148422816 69125096 38096516 71614864 14097930 69577136 64058604 60962112 58212840 87436152 60287352 101361376 67445488 110378904 43572552 31687602 54193968 36008488 126956616 65143504 76755176 46334996 56857768 58203252 68527576 31900954 51676656 [(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate 0 16776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59068 0 0 0 0 0 0 0 0 0 0 0 0 0 [(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate 22184 0 0 52338 0 0 0 19511 0 0 0 0 25331 0 0 0 0 0 0 0 0 0 0 0 0 7574848 22265 0 10034070 34361 [3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone 556605 811577 642091 1155800 772708 281311 322356 73689 438777 364660 713303 676775 803192 848651 1203102 809676 1801480 756349 666621 793042 277949 4761990 333856 488172 611072 3410548 739578 584411 10231061 867806 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate 135805 27665 276183 74608 70982 0 0 94 99 19487 849922 43098 37824 470458 404633 300786 1187100 342558 55962 136883 116325 487441 0 408065 543306 0 342574 436468 0 385374 [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate 765510 710137 553125 596858 813430 263296 751543 345736 754111 516923 347974 734861 570188 496633 508484 268792 155688 895268 281384 764137 249415 572796 144913 440255 246980 1873536 566918 342847 1605439 445250 [8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate 0 402691 179957 142815 55506 0 0 0 0 0 0 0 0 0 96174 0 175165 0 0 0 0 452899 0 0 0 0 0 1074 0 24645 1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-piperazino[2,1-b]quinazoline-3,6-dione 7753732 6019395 2890228 22043512 7816910 1919110 2267689 81432 3569183 2082896 2142589 386136 3202607 649742 1148129 1734816 5644981 2406651 1844682 2175542 1008983 8714094 3152622 1170255 4611506 73539184 8878868 3317975 21135810 3010212 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid 124620 221115 493068 431392 195930 656326 355272 0 271136 603660 598 0 269231 212602 337225 0 2363551 0 719606 67861 373680 197040 993499 0 383142 0 408 1056458 0 43734 1,3,7-Trimethyluric acid 1042142 2435387 1398078 1716320 282273 304491 71436 0 165592 326947 802437 75317 50008 1179805 1629082 777503 424150 466362 239729 705048 281447 490322 562963 96637 17504 54787580 1265491 301987 38432852 477611 1,3,7-Trimethyluric acid_2 757868 1747238 820636 2490532 948900 574844 1167720 114776 630539 336685 1880484 575790 989821 586573 1170094 1085886 3731994 1264471 647064 1116644 465384 1886440 1002642 408525 1263141 6186678 1270820 617483 1993554 1061190 1,3,7-Trimethyluric acid_3 26239 8249 3778 0 479 0 0 0 0 22091 32568 0 0 30088 1832 0 1757128 11638 0 45495 0 42549 0 0 0 1605187 6165 27205 1594390 2354 1,4-Butynediol 182952 295734 423666 363702 491071 375919 303895 347204 293229 315019 421791 203653 241908 351706 758462 393791 15419160 372796 272305 281660 197824 635456 436867 116474 381229 397503 271278 271327 311622 410904 1,4-Butynediol_2 3638382 3634780 3009988 6418939 2226239 5082184 3809778 725691 3235788 2342941 4842358 3976649 3259538 6894140 8750449 6417745 15419160 5533738 3353135 4352671 5094714 7340048 3952385 2250780 6008408 3150047 3642880 3293840 2255348 4532009 1,4-Butynediol_3 6651442 10954849 13534036 10242705 8457610 4216609 3760387 1365292 4456822 6599808 8125464 5470922 5560547 5705641 14557914 5879641 14682826 7822390 7026334 7956214 6872720 10981120 19385360 8978058 11393187 12411275 12643078 12529879 10809321 9287649 1,4-Butynediol_4 3128567 1339339 1305836 2129697 598850 635279 818956 400374 706840 1128466 481378 956509 1078440 1336307 1708325 1041364 1040012 412336 740957 495963 423656 656324 1428038 955866 326205 744588 549330 639500 68230 339851 1,4-Chrysenequinone 15325211 18502406 13772772 11178679 16499977 9663299 17743390 7794050 17862164 16518615 16881816 14917240 17987022 18974270 20666638 20537372 27764702 19920816 17529688 20909396 13512130 23199504 9752579 11559868 14811995 27767580 15969161 20957044 20756568 19229926 1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 19908576 11421492 13051577 10098439 7811620 18743582 16533113 4043520 9653309 6121848 11519848 9176455 12012049 7125346 10590522 6597496 11470779 7104290 6477756 9940100 6350310 22185976 7817694 6883786 10792735 20219060 7600423 9012054 8331496 12014373 1,5-Anhydrosorbitol 1206364 2492936 1314691 1473484 1066283 1016035 1023266 139502 736258 683889 923934 930385 1302300 812836 2156256 722697 9658406 1053415 435592 877118 420474 1326991 1849366 1099287 804409 650540 1027905 1493256 617883 1371183 1,5-Anhydrosorbitol_2 23229224 8271717 4582966 5151780 3778836 3534831 3444778 1114299 2287966 12888214 1796706 20034868 4899080 13721761 4310487 2308123 26000306 1234063 1293660 2607074 9433326 3693444 5579582 21585326 2194843 2403886 4318866 26512678 12470349 21153470 1,5-Anhydrosorbitol_3 19889956 18351316 4786224 20481472 3962163 13177473 2845435 1189273 2207901 9131182 6120529 3919095 4649991 2503966 9390736 8197420 11178934 3048162 1678467 10869089 1936360 7686326 5866754 4999160 2149178 1789532 4321670 5072278 14158856 8380571 1,5-Anhydrosorbitol_4 23229224 38207320 21122158 23905724 17309866 17570936 15471847 4861496 11975333 12888214 9849983 20034868 21534086 13721761 21564892 10561916 26016756 7100338 6550244 12395520 9428646 18633770 30541498 21585326 11447551 11800168 19353568 26513428 12456686 21153470 1,8-dinitropyrene 22117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12542 3556120 2044 46249 18260 0 0 0 0 0 275746 0 0 175945 0 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide 0 0 0 87486 0 10416358 3762067 174115 5368862 339081 418999 0 2267725 0 0 0 0 49213 0 0 0 2114807 0 0 2407842 2945645 0 0 0 51181 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide_2 1350056 1525076 2265002 1118788 1741845 247804 588175 206837 687735 909211 1727626 650905 1013580 1078801 725231 600529 2165110 1321425 527879 1321027 423089 857471 79864 772174 1255258 1807114 1558406 2000952 3424441 3070799 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone 16105268 24063256 5583774 12304402 6358390 2983278 3656051 2219914 3333832 5392051 5389790 5141258 3768494 5075084 5598034 8748903 5120424 2533047 3562961 6617709 7184017 11796551 6241687 10727821 3501100 2947304 2772220 4686752 2352539 4658522 10-Hydroxycamptothecin 703138 342086 199213 361852 32643 178341 544962 0 0 255314 36160 210600 511623 512894 598421 458801 381317 3531 87677 598 0 26243 486811 180983 34737 2880 111780 0 644 148417 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate 4070228 14800421 9038115 9202469 9844799 4911380 787014 56766 996118 1490944 3312978 1665364 3031242 1733352 3575424 3194206 2330406 2530540 2148351 651495 0 10588682 58727 3917175 4625034 435848 10316563 13751700 0 2981093 12-HEPE 18937014 8482753 8923518 9339630 19395542 5190769 5447430 13751758 9579259 22915682 23834504 8054645 7724464 5323300 2738620 1688473 1074696 6504200 12180536 3325692 31285846 5150789 6172254 17680994 12255603 18847282 21066428 11757270 53982836 20515202 13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione 306183 624556 323704 545187 323866 252276 246198 54736 370542 233282 245898 425633 451815 346153 606015 462788 741522 286728 285736 337378 273080 594473 190502 315300 238434 84946 619547 856890 121456 240044 13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one 234140 650311 348092 346689 361298 63829 46848 125860 100543 226069 141236 31566 129805 179222 632584 163718 1069911 154672 74675 174945 61748 203716 3405 138929 150821 87453 97669 1316154 152188 438540 13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one_2 69440 68419 65884 237955 331389 628315 494988 135446 567461 255619 360943 46324 48075 47672 163366 37818 373482 244288 121884 71733 712520 261961 597194 144816 381593 268404 64379 340090 127426 727684 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-hydroxy-4-oxo-3-Quinoline-3-carboxylic acid 24422256 28866912 21917978 37492144 18891450 7233924 12934924 3485560 12216113 12881698 14055213 25861022 23151490 24902324 42885512 26225438 60057904 17088250 18142900 24610128 12376719 29022770 16263094 16619578 9686496 6404449 17985512 19429662 1261195 17072988 1-Hydroxy-2-naphthoic acid 45052628 48383996 39206304 60651112 38849200 20108534 28534260 159757 18668834 2501943 37341032 62313612 69481864 56128188 85864736 53410680 85677656 39864668 30443868 38739436 872173 72053472 45785320 26404564 21426060 6788802 30352408 28361668 57421104 23738786 1-Hydroxy-2-naphthoic acid_2 45052628 48383996 39206304 60651112 38849204 20108534 28534260 457416 18668832 24457940 37341032 62313612 69481864 56128188 85864736 53410680 21209322 39864668 30443868 38739436 23580436 72053472 45785320 26404562 21426060 50061312 30352408 28361668 57421100 23738786 1-Hydroxy-2-naphthoic acid_3 9074333 6695750 5537941 10318506 6639068 5250340 4298590 4542860 4053581 6174975 5452822 12555417 12202560 9578876 8990202 7614571 5857394 5232410 5547862 4603908 23580436 7037998 8492973 6086260 3148952 50061312 6481395 4559744 12392708 2790947 1-Hydroxy-3,6,7-Trimethoxy-2,8-Diprenylxanthone 109565 1400643 771545 677930 683849 371879 0 0 206846 401730 795093 68552 299610 94834 146111 413011 210899 438110 87442 28204 715906 503448 0 702597 346312 0 653511 855988 0 38812 1-Hydroxy-3,6,7-Trimethoxy-2,8-Diprenylxanthone_2 106491 1393304 771545 616427 690021 70149 0 0 188906 64158 836575 66309 299610 90946 146111 387177 210899 438110 4468 28204 715906 503448 0 717246 346312 0 652580 896520 0 38812 1-Hydroxy-3,6,7-Trimethoxy-2,8-Diprenylxanthone_3 9941252 6101482 6503322 5580034 2456390 17826764 12828123 645337 4599940 2125124 4829341 1845240 6826213 2503884 5382082 1865154 8545859 1610457 1900492 4340986 1751480 17592220 4133170 2377685 4921380 28245598 2413116 2854917 23630332 4225903 1-hydroxyanthraquinone 750109 637019 553750 755654 821874 544197 766492 155443 701313 1105156 1066153 1167644 1142926 1173613 974718 1023944 1102843 935561 723992 1114831 767547 512471 1284083 1169061 608387 3320023 1317153 1069501 4572165 1254646 1-Isothiocyanato-4-(methylsulfinyl)-butane 268971 295392 1150693 500040 814632 124545 201475 50739 560629 392395 1845814 544429 550929 407011 1655880 129918 2625958 1496967 748458 851815 637966 8094491 0 477718 1003276 6523830 1475251 1404182 3113217 1783505 1-METHYLADENOSINE 922918 4617264 862877 1124293 692774 304199 530658 75546 404838 367052 662854 770914 922025 1211265 6819634 1132610 7591130 987014 752499 1866295 264412 5207046 1644982 809779 780178 1477796 1087476 1079326 1419361 1446880 1-METHYLADENOSINE_2 156082 672919 406738 482865 463659 190977 303416 61267 219854 294865 215414 178704 177996 316388 378439 624353 467788 197580 184269 191972 179438 656925 113908 207698 156646 421993 380604 316562 192422 221053 1-METHYLADENOSINE_3 4968465 4618837 3416699 5330056 3383315 4320147 2739109 253696 2472971 3304330 3371465 4336907 4269110 5198861 6815450 5061990 1444000 4391823 5203394 7822226 4045060 5200717 6041288 4229568 3546278 8510320 6279810 5206699 6804192 4933560 1-Methylguanosine 889602 1117186 1021380 1545544 549576 123301 173421 41091 104163 830887 265044 360815 574604 873988 1237003 802406 1759433 269119 875564 478750 404021 2419590 1508789 687531 513597 2454542 133368 654925 2126689 259819 1-Methylpseudouridine 808723 649735 1019740 659591 555963 1560583 1179788 751141 1404520 646682 1009878 612301 1071921 590925 818420 785951 314242 595414 650304 486298 578608 927417 174481 479391 574452 721842 390009 645010 558259 490256 1-Methylpseudouridine_2 743985 858468 1239745 514549 2596238 1911433 1777420 4338254 1467837 3144195 1754439 1475708 1558301 3446263 1541670 1531143 2121090 3157292 4950732 4139418 3634645 1190912 1822532 2616680 4483519 955844 2974041 4192914 417098 4395508 1-Methylpseudouridine_3 0 0 0 0 129889 0 154079 75976 148435 64620 264155 96934 31920 0 0 0 53558 39134 69752 22555 116129 850563 36135 42944 142758 540093 164236 30970 425741 70740 1-naphthalenecarboxaldehyde, 2-hydroxy 2314979 4341092 2897447 3147185 3426713 2762188 2242513 7512081 2715729 3458778 4117816 4351130 4765118 4888822 5791438 5233741 9293941 5591964 5406083 6407134 2832752 5403421 3245624 2556574 3832246 5989130 3703093 2955732 14227559 4579224 1-naphthalenecarboxaldehyde, 2-hydroxy_2 1433503 5093560 3027185 3393010 1731176 773965 482285 1049 667194 471450 2969494 970306 1481164 1637068 1536625 1624462 2454598 1680208 396084 686644 2093290 3093934 2305272 1288419 1367413 611534 459934 214577 712404 306324 1-naphthalenecarboxaldehyde, 2-hydroxy_3 99650 264785 226174 420467 119135 81097 117884 10259 52510 27931 263875 260154 190675 216553 739304 601944 1854590 621255 521421 657406 169692 1268424 129738 194974 181447 432882 155358 174140 283188 544125 1-Naphthol 288062 202218 603332 787889 122501 767028 380454 175271 242698 460260 264816 617106 1004684 1284401 1847084 1758438 10902366 3000627 2973130 1510811 453951 1500876 85837 39814 11694 23417 11256 172048 230361 32364 1-Pentanone, 3-hydroxy-1,5-diphenyl- 1396996 3480062 3890854 4146568 2778405 676565 512649 7154 923749 1044537 4242342 876476 1022697 724626 1685484 3312342 4092947 1857253 243082 903129 941630 2905200 356304 1318320 1544530 0 1808003 1895344 0 1889406 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one 676358 1061921 981160 3259118 1677687 555419 644563 13658 669546 75054 1971992 957170 1008985 614064 793620 2008195 4013009 1436788 1473054 1957048 746826 1812393 1199384 1402876 1328230 4131280 938244 907407 3988246 1018763 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one_2 2721734 3923279 2605332 2779051 1778306 2497838 1896685 406254 1990997 2095178 1469196 2006054 2156744 2030355 2824864 2266498 6075911 1194926 949761 2132329 1150602 3281713 2226401 2181909 2237512 1411843 2096969 3062108 4887050 3261612 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid 303504 180882 23409 60534 56982 140791 162949 32305 428714 232576 248144 641372 635376 877449 1179215 262448 8347404 2000724 1346014 749075 2110729 675022 4758867 333706 855709 46423 18472 1135862 0 1810331 2,2`,4,4`-Tetrahydroxybenzophenone 13368373 14251389 9591536 18675084 8158710 3911964 5597810 1970866 5847512 5156128 9200594 11046178 10294857 11213975 19219168 10705701 22221424 7779850 4930264 6994806 3678567 14453868 9576292 7288404 4180196 4283307 5578740 5654998 1701396 4461262 2,2`,4,4`-Tetrahydroxybenzophenone_2 22479192 24468268 20210502 26919150 11028468 9952545 11497827 40848 1247042 623251 23607844 2683690 19683328 20086002 31881902 20073486 34570584 21790046 10988085 13945339 556774 37079256 23565150 2196272 11498977 124090448 5075030 15066837 580936832 16552335 2,2`,4,4`-Tetrahydroxybenzophenone_3 9516419 100583400 13879478 21106120 8933178 4001534 7195857 134378 2121336 1581230 13292555 3944657 10851639 7836949 3813883 14881626 3971586 11643363 4240382 7098926 1398683 4852706 6929180 4540916 5822932 163841888 15226099 6216002 174761552 7041328 2',2'-Difluoro-2'-deoxyuridine 1496524 1357951 2983176 3484298 1463147 576598 280122 85795 91765 333341 2999283 1585274 1628175 971785 1731729 1981461 3043079 1836806 660939 1539062 1444573 1788650 2161624 1041991 2558870 2498180 1475001 1497868 8567635 2084814 2,3,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,8-diol 2252114 3734106 2198936 599436 1902546 10172314 1132240 8568 1014446 1386178 839398 2442999 2026919 1585668 2225333 275008 2152456 248509 487184 1329618 178161 1502177 960479 441152 335579 883 575149 1086835 6063 320227 2',3'-Dideoxyinosine 30337 559252 172685 748788 180638 1293460 1261938 788109 1302280 79226 1125826 254005 424351 0 82216 482843 1291962 1018100 567135 718931 707517 483170 115691 65689 720604 2453260 290532 68818 8675042 219902 2,3-Dihydroxybenzoic acid 1210 247093 595021 404535 882833 58712 44671 0 86629 70539 5284 138014 97498 2820716 1235555 23304 10926 26478 153973 28507 16074 566467 725686 12221416 107182 0 116663 91412 109194 4121650 2,3-Dihydroxybenzoic acid_2 2497604 12487963 8836220 7313142 7576500 924457 1730936 122029 2244783 334952 6983305 3484975 4030982 4354062 6590650 4785846 7675968 4807814 2710081 2880414 1391942 6293993 940228 5949172 4613246 42303 10874932 13413266 96220 4637568 2,3-Dihydroxybiphenyl 87965 61408 45290 283876 65058 0 2620 5576 2869 6749 98581 203914 102083 116849 273173 179080 578294 183294 131539 121281 41133 360212 41873 5946 87988 497136 59853 39021 645847 154267 2,4-diacetylphloroglucinol 990797 10063637 162940 5638308 4089278 48762556 53203164 5138306 37374596 723750 53115240 46394968 97800944 1842844 659760 52742868 1763688 119272792 668786 36952204 18459578 22419674 4266297 25288882 63321332 7295728 32920852 1643959 5367 1044702 2,4-diaminobenzenesulfonic acid 22308 0 43387 20841 85910 18027 82047 64160 1888 62326 0 6287 0 7815 184937 20049 1227588 18448 41798 40602 219733 2077664 0 102524 0 252846 22139 0 1982 24906 2',4'-Dihydroxy-4-Methoxychalcone 132306 299642 231505 182998 141226 160606 330135 39495 275601 140095 349151 155566 334746 152412 413353 407370 329314 165217 98706 233198 87342 838302 0 52305 259383 486292 111960 153151 172839 272574 2',4'-Dihydroxy-4-Methoxychalcone_2 41152232 28844162 37876652 44502788 40067260 16940462 26410566 26952158 23790378 35406556 14449714 24638020 26423590 24927152 26420166 19545890 25736460 13897202 12006118 16861682 17979500 24260070 30827422 41317900 15139873 16656170 29909962 20386486 19978530 16144222 2',4'-Dihydroxy-4-Methoxychalcone_3 162650 173099 191777 232311 111664 122155 323148 6941 255740 128749 207665 110396 102011 80439 308825 125116 297449 107239 132136 170504 29355 738892 49468 38864 129758 488442 104195 52697 62831 145116 2,4-Dihydroxybenzophenone 4393184 5144159 4457662 2687892 5427923 3094136 5093809 2330876 4541414 4653930 4562170 4091966 5224584 5484294 6555964 6074145 9957620 6018714 5055062 6363400 5047810 5431036 4900695 4347723 5277924 5160134 5330620 7639872 7017911 7903012 2',4'-Dihydroxychalcone 16645499 8297746 19172400 35712280 3441309 70983104 46416908 16694762 45520356 29629230 36936788 7353494 30013466 8176735 7665399 26017234 33193346 19725158 9423737 7111638 14098886 26779736 12063456 11577905 32444286 12515568 6134984 8652244 2214367 10876527 2',4'-Dihydroxychalcone_2 2771917 4702712 495002 6747196 1000181 980279 6454628 92733 855638 201237 6575174 794118 4139708 323860 1344692 6776364 5869353 8815051 876170 1308352 623682 5249778 2813972 332418 4504956 6612124 3600834 2034126 3747762 2409430 2',4'-Dihydroxychalcone_3 422256 657239 508015 813115 763081 2732898 984437 4585050 671714 1593034 7568406 756790 717624 683276 1018544 1045830 907257 1245016 902019 1548875 1051621 1209510 315572 372368 633710 241682 530910 405450 94662 423682 2',4'-Dihydroxychalcone_4 1151545 2327668 1423480 700569 444075 515844 0 35014 0 0 0 467442 869891 0 601256 2451383 2893084 471309 239690 0 0 1048494 801680 489059 295478 0 0 269444 0 0 2',4'-Dihydroxychalcone_5 523023392 496754688 611181312 695394368 641396736 135615696 299598528 122402928 265703360 466246688 158292896 244391408 257097776 247699792 338106048 220566944 383783904 126909792 121594520 184000960 179525072 319618816 360229632 478552544 156368144 165906560 359375552 232720000 192800976 208448816 2',4'-Dihydroxychalcone_6 1611552 1405386 6031926 1402326 1500044 1999206 1754191 2559049 6377520 4766493 1855562 2058688 1965495 1755958 10070797 1445098 9847248 1833979 2055846 2019287 5177384 1764597 2212206 1008639 1620061 2873964 1322115 4697636 8015543 4909060 2',4'-Dihydroxychalcone_7 5855815 6783126 6068904 6686020 5461648 14960979 7721006 2559049 6390926 1145176 7613218 7738308 8464041 7144546 2544461 7129134 2266538 7982216 7810207 9061700 1393292 8282916 2854610 4388899 6990148 11139640 5683352 1257728 1725174 1288925 2,4-Dinitrophenol 1534943 1891837 7396106 5730476 1008905 273662 586961 49420 2198046 594562 771973 931022 1234290 5457638 8128406 1222966 7042786 1259430 568207 1001233 392395 431124 23831456 1665714 3799460 10385782 5188444 6057810 7532414 4443259 2,4-Dinitrophenol_2 6976274 8191614 7396107 5730477 4863380 1578029 2759328 641426 2198046 3502967 3538278 6075388 5437640 5457638 8128406 5106236 7042786 5877665 2977975 3789783 3470720 747147 23831456 7926382 3799460 10385782 5188444 6025149 7532414 4443259 2,4-dinitrotoluene 2365490 1684560 585070 733291 1012579 0 485062 786633 1094781 1327158 1978074 2562980 1463155 1670082 2080164 1951520 1631983 3718482 5989784 3237060 1379384 1528957 1833039 1033431 587879 25623552 1368787 2677691 18116842 2667378 2,4-dinitrotoluene_2 346047 1684560 585070 733320 162748 506 66533 9085 119374 66944 485725 314461 1463155 1670082 2080164 291892 8064863 3718482 901099 3237060 33165 1528957 147849 84278 82752 25623552 284945 705057 18116842 2667378 2',5'-Dihydroxy-4-Methoxychalcone 0 192998 0 16889 0 0 0 0 0 0 0 0 0 0 105469 0 821882 0 0 40570 0 140229 0 0 0 6360 0 0 61973 0 2',6'-dihydroxy-4'-methoxydihydrochalcone 2419744 2809276 1698033 3797840 1465614 3105962 2489924 0 3106163 2555607 2470593 1837893 2742930 2382785 3236477 2380016 5329714 1513727 1061637 1971440 1035935 4728917 3414842 1455816 1679670 7990338 2216105 1564038 3509003 1384806 2-[(2-hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid 134164 144986 97727 159477 93599 154342 87993 46233 113165 54670 147770 60111 148174 49566 207883 94490 238092 80002 46562 93325 57737 667080 41783 63249 127134 154591 49296 85677 59592 77017 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid 156562 125024 43796 197765 136755 70625 34293 13654 85072 89917 128709 176396 159219 160436 197435 223911 259221 181518 175848 166839 49037 126691 0 42916 32779 80835 95556 113483 15264 140843 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid 974028 573874 1581613 639853 453575 64488 272363 29592 224703 47555 538260 107433 326300 1696929 4181761 224621 6960576 1052958 1240230 1703018 40928 1922663 1636710 440162 451637 2466050 1081158 1804068 3713736 1980829 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid_2 90100 1717118 99154 229116 129972 10561 594660 726 75708 46378 191015 129718 123802 138899 2087590 3071808 3776252 84735 64763 1915256 51319 2060485 863662 405846 1248373 59063 2515669 167767 338361 993632 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid 240898 267274 223733 217411 236666 14661 116672 11437 164393 116013 155734 199363 124804 120993 306840 226755 357291 247168 229466 282506 323362 522407 73376 143938 92494 1789391 138819 247068 1956332 461766 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 647298 684061 932060 496065 575730 172740 620190 142631 270434 110995 414526 191602 498064 293775 723456 398322 1924688 380586 312116 381632 12610 727291 54588 114952 91842 398630 273205 408545 947244 951788 2-[2,6-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxyacetic acid 4064474 4640218 7120338 864742 1806858 768983 1561843 629031 1977466 2771440 4914847 1960462 3195322 3391726 2224088 1970521 5360767 3714138 1658882 4043172 1341869 2647876 1705459 1580719 4041142 4665075 5015514 6427664 11022174 9478984 2-[2,6-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxyacetic acid_2 4014780 4656350 6922441 3409503 5045760 170515 1876710 661772 631314 2841302 5134596 2014042 3195322 3345067 2224088 1921357 5360767 3766512 1723293 4043172 1341869 2617442 1597571 378318 4041142 4703186 5015513 6427664 10951693 9478985 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid 2500652 2704985 1411154 2004596 1906086 909245 2296205 72239 2125826 2008632 2490676 1835686 2730023 2659687 5062490 3759198 12171235 5063058 4602072 4893836 2690001 7129390 6043164 2565140 3063748 4626722 5032402 5513248 4641302 4815054 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 2598046 3294692 2105006 4442304 1578105 1532793 2154704 305256 2557256 1738946 1347144 1299830 1197856 1308886 2616886 2059496 3685678 1416845 1258129 1622495 807750 2701057 1421687 832200 983691 11874229 1711318 1628975 5623338 936973 2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid 664451 473256 237008 182791 378615 344138 565086 632797 249357 236406 913462 125008 318899 271232 280718 36003 304414 130312 176767 80554 554711 512576 148923 215321 379289 1984187 201646 413318 1347242 891687 2-amino-3-[hydroxy-[2-hydroxy-3-[octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid 408456 946656 622692 717127 357630 124928 318366 40800 43310 0 114627 50706 238956 202075 478119 262182 141671 93242 122625 274340 0 517410 128538 237144 281036 437569 654179 271743 3945260 351215 2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid 19479 887035 372411 430499 467024 51691 0 0 0 0 76744 0 0 15508 63931 65289 513 12891 0 0 0 350501 0 56355 94059 0 433040 679798 0 21070 2-Chloroadenosine 4196924 4357761 5954010 9362439 2626125 2937481 3129810 463881 1764198 1703082 6086419 3563777 4117336 4188624 8945325 6740860 23338088 5245678 3002885 4426464 2634252 8457119 1934102 2163611 3903740 706032 2164014 2145289 0 3573764 2-Chloroadenosine_2 9040364 8995780 11469461 16182427 6741184 6482964 6379158 1460174 6028530 5021580 11599349 13025263 12160788 13225362 19835474 16294546 33228134 12966823 13906542 14597552 6142675 13374174 8674081 7608210 7435336 2690554 6421588 7399804 1145118 6659340 2-Chloroadenosine_3 120425 592885 192633 1183255 626908 1442474 925346 41941 757958 149735 1419461 626410 1018691 144845 755284 470418 660694 920504 151167 903984 39450 2112043 3887 312932 572392 266520 398564 89347 0 155442 2-Chloronorlichexanthone 110761 0 592042 0 106261 42641 0 0 123189 54638 0 0 28296 271821 182107 36326 55949 399725 39857 273911 0 34615 0 558871 534218 0 819732 623719 0 98236 2-decyl-3-hydroxypentanedioic acid 1101761 6863864 3262756 3378756 2924881 1052489 34199 21309 0 541924 3201924 495569 774249 0 1236536 206225 831547 405517 271263 46537 0 0 0 0 2896100 28587 3326925 3983990 41315 742671 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE 0 0 7066830 87820 8208534 132678 370044 0 724885 331329 1823092 125494 367522 471973 8991160 0 33274272 3427460 620952 1144047 23417 17111038 667344 271674 3416388 0 7687241 42002744 0 6686062 2'-Deoxyguanosine 5'-monophosphate 9618037 5253198 2535145 25206094 8146426 5213 1396804 5586 1385859 101885 10348913 6522579 3315290 3052578 8471568 1440969 3832118 2842545 5298848 1588937 4771643 14313953 5571258 5212605 2538963 2491486 4927554 5856010 1417777 4256691 2'-Deoxyinosine 769704 793742 843692 688604 513128 2109429 521982 143586 908255 817061 300878 466264 667954 796983 2215599 170023 2207447 228003 482304 457761 290568 1200678 527125 398518 662921 1530587 421235 1531649 5185990 1863244 2'-Deoxyinosine_2 6914996 5523394 6029147 4165526 3254656 1962626 3679948 1166622 6452741 9520137 1555042 3277006 5077618 6283449 1449724 367520 2139202 252845 3324604 3328636 2702988 1078345 4347240 3714761 5766944 2151905 3261487 16080086 9157099 4013056 2'-Deoxyinosine_3 1133493 2343472 2087721 2932514 1176136 1659338 1390580 152117 588889 281491 2403574 1144746 1762580 572752 1709268 1709886 4037526 1228391 257349 1359782 324605 2063674 1594825 944324 1647799 9818818 1387932 718340 27506220 2382520 2'-Deoxyinosine_4 1094030 1108033 1059929 4164663 480140 955614 629804 23236 933905 1261976 1520700 316405 862902 997859 6345674 1547810 14476685 497794 447820 560010 197410 5995968 4356560 500602 5704874 577108 498226 3047476 2072176 18760722 2'-Deoxyinosine_5 1665540 1110665 6029147 881223 756766 11723125 720114 1146094 6451706 9520137 349796 3277006 980580 1421751 2219113 297960 877364 228003 3323548 714012 2702988 450315 654679 3711236 898683 293860 3261486 2908630 1092770 2789154 2-Deoxyribose 11300258 8097274 6149869 15930504 13696823 10705169 5018952 2190442 2047047 5268878 13755300 5999579 10525412 2692067 1665158 7416674 12101815 2285390 2166530 5386817 3294037 12936835 13713730 4872514 3107976 10210411 4320121 5448980 5065747 5323685 2-Deoxyribose_2 2505555 2891804 2372857 1397939 2395088 1172987 969484 97817 850925 1720660 1542624 1515724 673658 1523823 760946 1058153 1896696 824769 1375313 1193133 1022843 1380823 415668 1404030 441886 39603876 2233267 1404544 59521532 1961871 2-hydroxy-4-(4-hydroxyphenyl)butanoic acid 796249 147157 0 26726 0 94978 74434 0 0 546207 0 21394 0 1014901 203335 0 26559 0 31823 0 33187 0 2648358 2035281 649724 0 229357 220707 0 86392 2-Hydroxyanthraquinone 275984 6578596 715927 175453 7177279 195054 300825 10375 217314 344912 1131911 810759 201449 819060 579225 430561 1028629 1483794 469375 640926 479474 3484336 0 884612 375501 1864813 586339 458000 335988 459441 2-Isopropylmalic acid 1001427 1402132 1577282 403418 1429644 896113 792004 529427 1389497 1134879 2078345 1415970 1102739 1541624 1223885 1924955 1368998 1274531 738407 1157332 994139 1142358 1047439 2480882 1005345 925778 1265378 2095959 1772073 848205 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one 0 81426 70340 0 0 0 0 0 0 0 0 0 0 317378 356033 0 387452 0 94749 0 0 0 772362 0 0 41952 0 193412 0 238301 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid 0 293295 1437489 1045825 9620 36884 3353 0 6476 19008 350789 295 10830 33047 40929 741 416180 83358 12431 1634 282547 401097 146821 712379 744879 159004 0 10940 889056 19316 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid_2 203070 479821 358581 125157 260791 296911 187640 37051 183170 421551 93449 82088 159517 355598 697844 116372 625380 149459 260418 131352 381036 4729 2080188 361579 179549 2072157 187697 280806 10980793 434093 2-Naphthalene sulfonic acid 11202446 13049647 16742109 11320995 4777218 5658094 11910111 244001 8104256 6345162 9980948 7400928 7272270 12404268 32102608 4865485 41245372 10025698 8488712 7428272 3330205 20663830 4502378 3882430 5335558 1258729 2572782 10276949 763411 13505045 2-Naphthalene sulfonic acid_2 21243838 16049342 27474524 16308382 32001398 12959074 30323026 40407 25305294 26694488 28415238 33939500 23124056 29771876 31722048 14675077 34482168 32447618 19933900 20914792 21328898 20499932 24768442 37576232 40747896 12439397 41740724 29312418 9833007 22212414 2-Naphthalene sulfonic acid_3 6852820 6700114 13753166 9107793 8322068 4001213 7365014 1178129 7512100 7020594 14262536 5966600 8675624 10182296 19855172 5812621 21527740 10556793 7149734 8635034 5511102 18708674 3153131 7228198 10736060 4431778 9479200 11914429 3823088 10632240 2-Naphthalene sulfonic acid_4 4441339 6574222 13509954 9870823 5287065 2465361 5297954 1896727 5326568 4505964 16194049 6323175 11413582 14054181 25674832 8939455 20797604 15996844 12201101 13117838 4222020 13855498 3476096 5199829 6412310 19994216 7231205 14584713 16292362 13203348 2-Naphthalene sulfonic acid_5 21243838 16049341 27474524 16308382 32001396 12959073 30323028 10714127 25305296 26694486 28415238 33939500 23124056 29771876 31722050 14675076 34482168 32447618 19933900 20914792 21328898 20499932 24768442 37576232 40747896 12439397 41740724 29312418 9833007 22212414 2-Naphthalenesulfonic acid 0 22041 2145 1075 0 0 0 0 0 0 52581 0 0 0 42705 0 1081526 0 0 0 0 720528 0 0 0 0 0 0 3008 2638 2'-O-Methylcytidine 1361282 1527960 2083152 1754207 981908 2733987 2087223 577118 1804591 1149901 3340708 2095424 2649724 2732857 3962976 3217662 4952085 3168416 4419506 4721837 1886217 3205643 1583344 1431136 2287577 2030532 1667768 2187595 4836308 2745644 2-OXOADIPATE 3384854 10852717 3420716 6511338 3381281 388534 591551 169280 634796 312355 1229819 236626 2301506 1765839 4989154 2642276 5790265 1995616 418136 1266600 246687 4406940 3855644 2074498 2227969 228071 733317 5718346 585951 2913240 2-OXOADIPATE_2 3384854 10852717 3420716 6511338 3381281 1124163 697714 304657 1488934 865874 3113916 1149100 2301506 1765839 4989154 2642276 1131949 1995616 525668 464190 666494 4406940 780025 2074498 2227969 489039 1015853 5718346 480564 2913240 2-OXOADIPATE_3 6647876 17046910 10024433 18694198 9961500 10333756 6536030 2768719 2495887 5646290 6987404 3620447 6746392 4979350 9327079 5610352 6639236 4049071 3046893 2210777 1258990 7580070 2325829 5116271 5121083 3485765 6473172 8140486 1657315 1950548 2-Oxobutyric acid 5892775 3691142 3476981 6421715 2832888 3424746 6226712 2733012 5081902 3561864 3427376 4820022 6100946 4289375 4363810 4370849 3816088 2560866 2178277 2669902 1899694 2734759 3710466 4775266 2964374 2420852 2345865 2677783 5205125 2967168 2-Oxobutyric acid_2 1327638 1212820 1458227 2174104 846815 2889564 1255552 913872 1169563 2498947 2680553 925147 1322854 852813 1351876 1328313 8028150 952243 1154565 1291982 746612 774006 3235243 2849692 2373897 1665907 676071 1102185 3270564 1418556 2-Oxobutyric acid_3 3640266 3023797 6134186 3054058 31334502 1907873 1687708 2085862 3136482 3748339 9826698 30308946 4654225 5555366 27617426 2494316 59309496 60793724 29686070 36566868 12156273 21294044 4189521 18507002 3809660 14229188 32526676 11089851 53537040 12360166 2-Oxobutyric acid_4 46044180 33784348 77194728 49119004 5338972 66121756 34970920 16614003 31731034 35852576 11539817 4079994 32033720 50370588 52112808 24087644 79579784 5651604 37741840 5209269 17081798 42844600 54342132 2502490 40650300 181576432 4572348 33998208 1067610752 110958976 2-Oxobutyric acid_5 4558764 3942062 9566316 4564662 31334500 3577366 2591893 2654722 4489176 4935880 62783896 30556982 5259702 7008439 27617426 3320568 9309084 12676968 29686070 36566868 12156272 3192624 5071952 18507002 5216162 18681008 31755648 70694584 106003984 16071932 2-Oxoglutaric acid 13841829 16846430 10210096 14308758 10993300 17187400 15884111 4564402 11809068 12570795 16370743 9677816 14752193 9826017 13610607 15017693 21033848 12417938 10571964 10888049 12292517 16619709 18550696 5935117 10746563 2189694 8812026 7919648 10632259 10736448 2-Oxoglutaric acid_2 9167213 8753786 6948988 5806879 3145566 5050576 7176304 279649 2301226 3476098 2796901 3810254 5666932 6778569 8383158 6363740 2378815 2981471 2553870 3869068 1049260 2636304 3084191 2449259 1570180 426968 1049497 2341182 454797 2094633 2-Oxoglutaric acid_3 179178 114656 127022 275139 144124 299829 191111 114513 187536 158480 225682 301363 345302 299425 494013 444699 509275 426303 272718 275387 2095476 435923 168416 413909 310880 456554 356422 335706 384368 263263 2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol 2266326 2599071 2081450 3151698 1884786 7892910 1358653 438266 1249625 1481361 1003286 1814734 1393689 1336677 1524752 859094 3008860 239868 457969 1154780 604906 1360986 1465978 2278706 604231 804224 1617822 1137407 712871 720398 2-Thiouridine 26238 321456 3459 246157 162411 89565 60900 252834 133965 45319 84309 218427 70076 8902 248124 200542 441908 171064 33365 158064 8913 128042 0 99228 41222 2232660 354724 113791 3130227 545409 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione 309805 399642 111214 851329 60256 0 0 0 0 0 0 164503 229354 295449 950081 378119 2621277 69740 35132 224477 0 404448 395419 0 0 0 0 97550 0 0 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one 4219416 3336162 5661204 5309734 3642144 9636343 6539185 1851936 6278744 5037319 3334230 2176303 5935384 3679035 3717816 2798405 1102178 1245534 448826 1976410 1578836 2842538 3371131 4547293 4835993 1051160 2955820 3378349 70860 4333702 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID 1217682 968693 3525 729902 169811 321798 207841 209528 408948 193677 249962 243704 207392 1237062 97924 1015526 1616992 1009506 43156 115869 1124206 627799 2201387 1351287 472836 1706472 675296 195144 5488316 1349245 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid 599340 584166 758322 479539 787359 407144 573340 199292 673048 653271 874798 757164 1257672 1143533 1413284 1649761 2304072 1254669 1138603 1432653 1008980 1179509 520875 738737 824578 731499 773816 891338 1384352 1153618 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid_2 1349783 902923 2196566 2148737 890301 742747 804474 100140 466309 379226 1672510 787182 1010777 499409 607065 1223336 1916180 1523511 579358 1204782 947564 1434537 1440774 852172 2446921 1515877 837705 1239137 3476058 2743551 3,3,4,4,5,5,5-Heptafluoropentanoic acid 21956682 10233560 1091560 23886778 3018843 29209004 19755624 4023652 9699943 14284322 3368426 8208414 13596528 4151682 3362357 20098634 1662781 1572423 866055 542859 80723 44085 14548626 3228740 5733190 71142 4832751 1622837 142082 2581189 3,3,4,4,5,5,5-Heptafluoropentanoic acid_2 2581678 949551 42571 3589436 159542 1013314 1460814 171085 244136 207995 2352 750426 1548639 560633 676630 1104436 274005 53036 185744 8340 264182 0 1388995 1615552 2672 3575 506415 7545 172501 0 3,3,4,4,5,5,5-Heptafluoropentanoic acid_3 24240166 8072150 1168085 20017690 1836008 9556065 10042667 486109 4741402 7826751 1243659 6825306 13122590 4900268 10176938 13485011 2789947 924189 366759 310615 738 42696 15596981 11137026 3327220 139254 3206569 1914811 132112 2646259 3,3,4,4,5,5,5-Heptafluoropentanoic acid_4 24257472 8072150 1168085 19996260 1836008 9582178 10042668 66604 4741402 7803370 1243659 1707278 13123892 4900268 10780835 13485011 2789947 924189 78535 310615 7035 35369 15596982 11148978 3327220 139254 3206569 1914811 132112 2646259 3,5-Dihydroxyphenylglycine 72252 158573 183885 311612 1597774 360880 356094 222008 1611297 693215 1816369 484159 519862 74088 201861 170723 501114 1610981 314054 913747 311352 650178 61855 413510 464373 934996 5146692 725095 89825 267213 3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 16317647 10614067 8209354 11718764 2900800 1524242 3333552 222863 2854648 3288478 10230618 2638280 11572709 4681230 16420671 14756179 19427304 4232721 5069884 22914698 2293235 19081602 15987036 2173823 8677967 92794128 5863607 14866830 66811352 15256676 3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one_2 16183701 10759702 8209354 11769807 8436535 9264784 11375612 4132649 10289907 16459932 10230617 10327467 11389247 14793885 16332299 14617872 19542632 11702844 18593710 22654446 14613654 19114202 15673691 8639123 8399913 91323896 19140596 14586049 65668768 15317431 3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one 1723911 2935921 2039410 569043 1563626 4453854 3385224 4223170 1454512 1603824 3570587 913478 1258153 926231 990328 765807 942850 1811827 1564648 567746 3377075 1612153 903811 1562414 2270008 5949984 2113261 2329175 1711901 2306385 33FTA 117003 230273 11880 349089 104623 113797 103843 9787 32728 19972 111429 90016 61780 85647 149097 153320 561097 138466 165385 121513 15072 325286 25999 22528 54758 3210666 40908 53066 4281401 173543 33FTA_2 13116955 4066758 124381 11886127 500769 4599476 4624034 0 2007393 1062049 309507 3335615 6817632 2380948 2892283 5131655 604341 173596 74586 6785 0 56549 7965310 7084466 1839448 0 1679146 725310 0 1113651 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione 704516 1114712 2781790 150164 117542 86813 144715 31976 537844 364890 842916 1045838 954255 5107096 6075291 166373 4714524 249058 890498 1594383 409401 661052 913364 2094930 529255 198233 197020 597856 174482 1459606 3Alpha-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3-Chlorotyrosine 168052352 193876848 156276480 147660320 190714256 130140712 168594128 105723168 209950736 178451088 227150048 199322080 215676336 169288752 163780432 180090784 216298992 195438976 149497088 221899760 136940800 188619264 164762752 181141136 167900992 18977572 177598256 217683280 14560749 214003056 3-Chlorotyrosine_2 7565228 10912024 27020542 19904124 8143459 2825625 5271588 47889 6374692 2856203 8639504 5357720 8730795 7861883 22886502 8760330 12248796 9804656 3600512 10036442 860339 13160313 8182797 4614022 7960848 537065 6497360 10960702 524025 10488454 3-Chlorotyrosine_3 194105 360027 182639 499045 259026 0 162358 0 197513 133159 462584 555693 370533 445520 869286 478765 1015992 384068 337631 404281 213529 576542 278258 293373 158210 1284741 491894 285238 1216498 493214 3-DEHYDROSHIKIMATE 9000973 12008813 9717640 12016421 10642683 22948466 19155614 1597464 14199791 11644417 10012873 14934724 22015216 15058646 15028903 14975947 17775178 16418959 18428324 20907902 19045782 21918994 18523760 22332680 18212382 10420854 13533770 13666116 10594743 13419465 3-DEHYDROSHIKIMATE_2 8206326 5476402 2704752 6229090 8461035 15553183 11630051 146716 7351619 11230549 6456995 8590397 7322456 7684302 2589968 11765580 2553564 17203338 7407376 3142670 10387848 6266051 10399822 11127954 10560691 10201069 6762613 7288534 10755678 3460026 3-deoxysappanchalcone 9072361 12443483 2076750 7125987 1602566 8714185 13093088 5183774 6685390 3294048 7820538 34402376 26477618 17434798 5361058 13747910 1800504 14536132 3581025 9157517 10518216 761219 7538584 24282136 6751530 0 14415095 2794700 0 2337378 3-Hydroxy-3-methylglutaric acid 2555071 6294422 5009788 17320768 2178160 32345146 16617656 9268002 20930678 15011634 9673524 1420801 10378746 3833900 5089017 12530259 13642335 7034698 1920501 3013395 4819264 14985287 5312130 1886112 8197141 7777932 1195486 1892250 1668970 4948162 3-Hydroxy-3-methylglutaric acid_2 798589 729891 442993 826157 648424 638184 836898 335055 660896 547666 629377 690363 729136 480615 569982 778495 1157204 763902 514273 495038 443561 1181030 521849 684811 456990 945320 518555 590202 590290 471432 3-Hydroxy-3-methylglutaric acid_3 538059 831219 878935 833615 510214 636161 870444 331486 981891 453191 966396 547492 1255699 213316 283959 1068451 1162678 183260 469189 715183 2343342 2456582 924012 581367 711338 1366097 934775 706258 1158075 577957 3-HYDROXYBENZYL ALCOHOL 21227426 21532884 20786868 15849698 18114940 90684560 43647820 17725222 24733602 27927212 13457416 8082415 12103739 30389302 21671422 13965469 15404078 12595144 22419850 8379488 330523328 20549968 464227808 31070062 124290960 36537572 18375036 33705728 16535573 38943972 3-Hydroxyglutaric acid 49449236 13261729 17700294 18987342 3778168 3918278 7600676 885481 4033925 16633502 3737548 6938274 9400512 27871380 27597830 13140409 16861366 3323518 6334083 4789642 1308698 4096290 22488616 10219920 2423638 1544860 2950580 8790645 1622746 6338187 3-Hydroxypyridine 1507424 1761993 445455 360599 1577751 306279 319909 196887 544970 814755 840388 609423 850708 230656 603471 823389 357158 719440 577765 130588 213875 647154 2250 400918 338548 298394 2010810 1033214 152556 754549 3-Hydroxysebacic acid 4467098 7891146 4780389 5334788 3074971 2170898 3869648 1013576 1356756 607184 4164046 1023903 2824049 3104363 6605500 2948933 6651714 2666372 1918662 1441692 175520 7576486 2524239 1751990 2166321 1641498 681412 2059849 2528650 1580646 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione 3862248 1032283 1729348 1456422 108557 1264084 948056 0 70486 1571082 129941 288398 661725 4074088 2659381 551071 2045668 212203 948682 107242 0 0 3283610 2479115 1942960 0 2227500 1909946 0 2163550 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione_2 87835 0 245987 29501 41466 0 0 0 0 80378 0 182659 98332 612611 393636 0 1318 0 0 205932 0 0 0 2105796 0 0 477294 707732 0 250601 3-methyl-8,10,20,22-tetraoxa-3-azapentacyclo[15.7.0.0?,??.0?,??.0??,??]tetracosa-1(17),5,7(11),12,18,23-hexaen-14-one 286757 220798 183272 234367 84918 143068 133812 1015 62645 57480 164344 124558 210481 290572 428889 167675 567735 150163 221538 517505 100173 274074 349261 69048 201951 560376 168778 217369 1893151 403803 3-Methylxanthine 3034302 5400583 2899687 8020995 2642780 1552764 3841645 996876 1909920 1949073 5955646 3116830 4819120 1796724 5705620 5027789 5773100 1935272 1598812 2195135 2274493 4055643 1129310 2469826 2589622 21660236 3599802 1767063 24929706 1803424 3-Methylxanthine_2 96631984 72608728 79371104 126056664 58648060 26526296 39456264 20288478 39030356 39461144 46788140 65389152 57865008 47085908 67161960 55081044 89041280 38616740 28605312 41911016 42260156 62867780 85778736 60984752 24602956 215606416 37156528 35348932 188705520 29974706 3-Methylxanthine_3 2000356 4573824 2368136 8020995 2326558 1243047 3841646 1260077 1713034 1565975 5955646 2430794 4174733 1545672 5705620 5027789 5773100 1845909 1477709 1884843 1905181 4055643 892260 2229854 2589622 21660236 3599802 1514500 24929704 1576160 3-Methylxanthine_4 1280308 3949233 4920272 5720352 3998766 2801242 2893754 1993735 2106292 3494170 2671764 1007099 1423715 1106493 1793932 1330220 2809972 1133660 920596 3193122 659215 1749552 722460 1324606 5314890 29309132 5742616 3763186 4619915 3741064 3-Phospho-D-glycerate 26692958 22650778 20448184 36554276 14234834 40015844 61446236 4024385 72205464 31362190 21565220 11658955 35795660 16856602 41820588 10699272 40808192 12289408 9818068 19393384 6533841 121010584 5833734 3075644 26375796 3658181 2916783 16460307 1895933 35104804 3-Phospho-D-glycerate_2 32643222 21762626 33273814 32845408 20364040 36557304 54608624 3486822 88673904 45191140 42063836 23457138 56348268 34821824 61555876 20298906 45258948 23939628 26125782 39303736 27711980 125900488 14240030 4622606 40093284 4208808 5275557 25653520 1721092 43174136 3-Phospho-D-glycerate_3 9055158 3733821 5284922 1509437 680551 1802634 708576 683094 2786726 4612777 889696 3732591 3791707 10413207 14951982 911844 13709946 1239823 7039756 922803 3438188 1866620 8852245 2682737 1516976 1254594 772066 5109137 677872 6213074 3-Phospho-D-glycerate_4 9055158 3733820 5284922 1509437 680551 1802634 708576 101635 2786726 4612777 889696 3732591 3791707 10413207 14951982 911844 13709946 1239823 7039756 922803 3438188 1866620 8852245 2682737 1516975 1254594 772066 5109137 677872 6213074 4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid 4359323 3764426 7155430 1003438 33124 470881 688195 94628 477816 1251477 116911 179537 158423 3050152 2886519 696569 5786894 0 975699 326794 387462 1307 660915 48011 457197 0 0 1411085 0 380517 4,4`-Thiodiphenol 10608633 5709292 7350616 8170775 6893797 1764916 3319333 3627104 3266676 5669594 2226059 3701597 3360447 4137612 4467684 2691010 5591936 2037121 1987762 3133832 2872463 4348932 4412283 6327106 2194561 2675754 5097028 3279776 3556829 2934627 4,4`-Thiodiphenol_2 102977480 80025392 45928536 423943360 104819128 132889040 76487312 903061 125590224 73646144 28905006 17459080 34066092 20454086 21573184 21782458 37759908 25235938 63323704 21773238 34407072 86802216 37129808 60888712 53088700 42247196 81043032 30707348 83854128 25282424 4,4`-Thiodiphenol_3 127621680 239545664 358082592 391242336 53468288 164977520 441765472 20450384 135290960 93558008 318114016 27074256 231854464 78463456 177900992 141186976 659674816 374017344 37382768 207801856 45385148 111556776 243753120 45042424 738531520 361153728 130137256 168661776 104959432 307437408 4,4`-Thiodiphenol_4 312297600 25829328 42894248 71268056 11384796 795628160 1135291392 112664656 629919424 445972800 57192716 129710040 78103056 98704624 49047588 684782400 105238720 395248064 187877568 22656944 196477648 455007008 27279838 210531344 125519544 82616456 33585232 64076552 15483829 27331288 4,4`-Thiodiphenol_5 59402112 229304160 276138880 528556544 100502648 120249312 229262832 6653898 117230592 43382096 300778368 19713990 352037408 98697432 201667264 148405568 79214048 206299840 27968362 133176992 11777992 455007008 180097776 35565440 112537376 51841352 20042318 95009632 32948928 205057264 4,4`-Thiodiphenol_6 1159108 178361 1143283 1338719 503233 0 0 16021 0 0 560744 1237860 1436185 2411552 3070070 1197404 1960467 1402364 0 978045 825909 1434837 1973520 2773858 0 0 896957 1175358 0 625069 4,4`-Thiodiphenol_7 1966831 1617630 2060240 1878672 2040570 1640625 1881431 7490957 2031050 2036370 1951381 2175902 2141069 2200714 2129244 2113550 1848273 1914951 8790702 2009138 1946219 1671140 1658513 2128825 1688291 352112 1440859 1986722 139804 1771066 4,4`-Thiodiphenol_8 9782105 10084603 10689893 11013026 10043461 7775880 9862607 7490957 12585789 9664026 12697995 10137422 12753334 11703551 10411947 10121528 10154142 11264346 8790702 10537943 8540053 11424998 8833682 10492724 11478294 1335247 9218263 9859090 834232 10332422 4,4`-Thiodiphenol_9 381399 1798952 168373 1573462 345032 67206 55213 3417 66740 95566 424930 383722 1525765 143926 1161526 521715 1498298 184650 65400 171918 99185 530877 81815 233985 269419 7704 65699 90052 22223 105538 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one 5219487 4161597 4526466 5745278 2718922 15017048 4258048 1037731 6753743 5456659 5267719 2404907 4291961 6398508 7416455 2952658 17877448 5533974 6801367 4491618 3058290 8820633 2459144 2859629 8301380 12211447 2865142 8321041 27745384 12852241 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one_2 5220332 4161960 4529094 5767328 2725714 15028549 4259389 275606 6764051 5466334 5190806 2404907 4291543 6398509 7562484 2952658 17873364 5541122 6800170 4493254 3057894 8820633 2459144 2859629 8306561 12211447 2865305 8314588 27751928 12833060 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one_3 163190 2397006 202888 869787 291417 371623 0 562 5521 12975 490913 140638 129848 31012 110773 959096 733314 112268 18604 74215 184444 562928 108460 391360 42180 87597 245489 360207 349878 5057 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol 0 59928 75747 51858 23309 15282 99831 0 18898 16076 22030 0 51149 24666 0 32504 39126 17483 0 36410 0 218981 45413 29613 0 195722 0 0 210610 66291 4-Acetamidobutyric acid 7407032 13915820 11961441 10508741 6525690 8577493 8521635 3744220 8522024 8070129 9209361 7146755 7217162 10018834 10514605 6282118 9913805 4821160 6545252 6284896 6355145 16594444 7246892 8987031 8476276 17656920 7158318 7235458 35636236 8985455 4-AMINOBUTANOATE 811232 397261 435829 234688 202266 163603 479215 403720 59472 115126 1239784 589004 1216839 248669 1401898 1338388 1434250 1254982 715206 651613 188381 1081254 230509 218980 1139989 708938 1038370 728166 360459 1043899 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid 28882754 15137771 21767658 20631008 38418308 8145140 24243794 25945476 24334534 37356260 39664064 30204086 24460066 19709096 8749330 10314350 10761393 26914312 22664664 17494700 32263174 9238069 21665204 32779828 19374116 60516964 53955632 34813760 75382504 31523538 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid 1883501 1905735 350365 812112 437847 3248 212291 576236 402153 309518 1682172 1612350 1745978 1278640 2638259 1678849 14534567 3276336 2883522 2994310 3981816 1307359 971025 722543 132809 3055253 904283 1671714 17700478 1383879 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid_2 1883501 1905735 350365 812112 437847 0 212291 3088980 176932 115034 1682172 1612350 1745978 1278641 2638259 1678849 14534567 3276336 2883522 2994310 111414 1307359 971025 722543 132809 17277298 904283 1671714 17700478 1383879 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid_3 2313269 1068709 3150828 1182009 807066 4386911 1407205 112863 1189478 1790579 979689 1979221 1254030 6709336 5448949 612583 4300608 773353 3023649 1196794 57699 303710 12303232 1673244 864529 21068 1195545 2394364 708980 2887089 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid_4 161366 90560 459588 61757 0 30161 3836 1227 158075 510458 108031 151470 526423 1357183 1703377 0 1982630 262198 185157 224770 42546 111562 153972 87115 130633 0 55050 175488 0 479900 4-Hydroxy-6-methyl-2-pyrone 858424 747315 1052224 1218285 1034048 411267 862887 367278 569018 993011 392534 466999 526355 634944 496140 423570 820880 291801 346557 350655 323332 706034 616862 820275 403859 342163 599889 360043 1244692 520246 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 0 727712 584 1050535 0 768644 472428 0 89519 0 260614 4925 164231 538 402199 158846 72102 26887 0 71790 0 655312 32725 23038 200927 50052 50723 0 0 112032 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one_2 363134 600300 427351 636120 233839 387659 472717 98200 713225 373785 538760 341580 535798 367458 526310 461489 508556 282415 383407 382724 308129 1361445 411481 230644 524338 948999 383368 414669 164021 416356 4-Hydroxycinnamic acid 572446 63108 869308 87328 706555 1562432 687460 225455 486250 944322 244996 1939732 1045906 976816 1129992 656554 447441 882658 2040308 670838 600935 287776 606475 705114 1084330 377630 1023109 884100 54923 577924 4'-Methoxy-7-O-??-D-glucopyranosyl-8,3'-dihydroxyflavanone 408219 500856 358942 618419 205132 0 78972 0 87024 167654 150734 542085 256359 459927 706676 447976 1152121 162313 215919 289756 134198 311585 164125 211558 0 0 216018 206455 0 137108 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one 5159263 4021264 4959051 5146761 5558922 1858771 3087861 4207974 2856564 398171 1902247 3045370 2675358 2922395 2921641 2478440 2465433 190267 1628685 2125362 2141207 2420296 3107976 4736850 1639245 1844419 4031140 2453400 2440898 2159545 4-Methyldaphnetin 7890 2960 229164 14877 40011 5256 170 0 0 3157 179587 7566 8712 4647 7615 1289 199013 105851 0 87063 0 259734 1529 765 131504 224658 233311 227188 2049036 351490 4-methylumbelliferyl acetate 31707348 74039408 25645358 286195360 56774208 14210118 12117970 1921680 16634246 9709118 11414388 23418578 26046600 26808620 116871376 24866136 11572432 22124332 25493168 67493984 7706787 158732032 18464144 23056128 14477614 5863392 18712058 19160706 7312451 60868508 4-nitroquinoline 1-oxide 13927430 15823982 15641247 20738682 13159029 6155242 8892085 619374 6124287 7631104 11728096 19989298 21876288 18293790 28220336 16522899 27300748 13289516 9910518 12429391 473196 23225948 14421827 9030142 6603085 16237648 10285060 8826021 18536212 6925498 4-nitroquinoline 1-oxide_2 13920601 15843968 15657022 20772420 13172844 6169824 8902912 154699 6126240 7548098 11728096 20028032 21884562 18344940 28222020 16524398 6825912 13282736 9910518 12429391 7390258 23199140 14433492 9030142 6603086 16241745 10285060 8849458 18605672 6925498 4-Nitroquinoline 1-oxide 2228002 1943984 1504485 1970291 1262048 546460 1415045 259659 1685399 977933 3648659 2373968 4996796 2160918 4667860 5266538 4713710 5460786 3551756 5380858 2567894 8681485 959700 1777613 3412873 2799482 2325696 3270707 3602710 4891960 4-Nitroquinoline 1-oxide_2 264156 176034 160324 369975 386058 53519 68261 13576 14086 478457 20425 223590 266943 177244 191494 430929 446383 42065 4234 46021 34195 108717 212215 159079 36563 7395667 31854 30485 29809772 328355 4-O-Methylphloracetophenone 848696 1136759 1207681 1240085 1002661 5339384 1479658 1230574 885633 981026 890877 828883 712265 1032567 1075742 1145226 834650 974071 1271797 467044 840508 323666 545185 852198 903625 1047511 937632 1095600 809207 984259 4-PYRIDOXATE 1523720 1629136 4146500 2482771 1526294 5704559 1587506 1218345 1622981 2143628 554151 598936 1385660 552823 415556 919468 494484 837948 594489 877801 2391416 788540 1136022 1122713 2633651 4011946 601328 2257777 2843496 1621600 4-Quinolinecarboxylic acid 383558 383858 491854 997692 1267383 536187 584956 51887 662192 368535 0 642706 438555 163324 165747 708862 86061 73578 80946 97491 230657 0 615842 865885 284704 86612 693192 254975 72160 286534 4-Thiouridine 524196 1377705 709338 580950 998728 686658 1074421 221888 468693 502065 1152474 810134 867913 993781 1124795 951734 3197777 1438139 1533548 1473014 391192 665171 691130 623594 762984 2430862 987779 920687 8658427 960929 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid 63158552 24838796 29961266 28020558 58530856 17176042 17259436 43047164 30828424 66098792 106152280 33100146 28652170 26180288 14434142 7770595 5672102 45322976 56891636 17484764 187008592 24332122 28716278 61495836 63943664 96604128 93604936 73494664 150696640 157930656 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid 2519327 1417766 2592271 4551436 1190092 86445 2689468 1110915 1026524 1134539 4560932 1925782 2760502 2768911 9891462 2755583 6326872 7675459 2570288 8158550 1709897 4705006 7794348 1920677 5249874 1113837 6698916 2996786 3201407 3478100 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid_2 9099042 9203778 2239542 4663756 5212651 1150834 3916542 4578916 7227792 5536074 14324007 15194206 8923976 6221090 6434152 16274245 24846482 22253588 27720102 13990821 11988562 4957612 9284378 5574987 4287886 104559784 8511033 9969458 79002224 9745961 5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0?,?.0?,??]pentadec-1(15)-en-14-one 196917 68605 90570 63375 9468 303019 265520 20339 118402 27644 34627 206276 207779 88392 207513 87569 63938 0 158432 13857 77385 130068 528998 2101698 593547 140212 1994 100168 24216 183496 5,6,7-Trimethoxycoumarin 43921008 9056042 6686609 30232504 9489488 5518165 18325230 3752425 7317578 6806731 26729092 6098729 8527480 10990174 13700522 5483028 13981441 7758829 20384596 23289226 4505050 8981625 8357366 9053851 8657063 6126316 15852654 10527601 848614 21389716 5,6-DIHYDROURACIL 9185747 8849925 4509112 6174234 4770752 3243720 6210959 2043304 6423900 4089344 6563530 6880885 8491887 5566685 9573432 9265655 17723264 6785030 4539967 5777064 4066298 15804842 4961270 3968749 4362398 16872130 5336828 6100298 4912136 5375601 5,7-Dihydroxy-2,6,8-trimethylchromone 3685065 6196739 4440254 7725250 3241997 3712712 9233800 1213441 9134298 2235998 12356566 4469806 9134083 3999104 11325836 8978860 14304226 4371672 3581523 5743654 2768200 33556888 2572662 2724932 6100556 4872898 5196716 4055460 3597424 7131069 5,7-Dihydroxyflavanone 567952 993420 597596 563960 467099 135984 208558 125840 242787 310277 389501 353183 276017 200680 423509 398649 413312 115709 208138 242398 259230 506591 48258 292453 209517 125894 105265 178181 147649 177659 5,7-Dihydroxyflavanone_2 2773749 3103653 2817246 3363350 2500278 2076930 2589963 1240584 2634921 2667998 2251462 2174256 2108792 2346304 3480507 2257653 4312288 2144073 2167198 2659858 1655016 3404970 2317274 1888404 1808942 4179413 2663240 2726594 3938626 2306690 5,7-Dihydroxyflavanone_3 33359 591798 25042 207159 66407 7213 49084 1299 25859 12723 92723 7086 95590 84296 180592 745501 2001350 169701 25727 178266 12587 171171 5895 5940 80378 0 52362 92630 7375 111773 5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 486361 214976 501875 152473 108187 87819 55177 0 39866 26291 70912 90531 198239 69523 19666 135210 1064794 208731 112649 13417 166580 17649 1044482 0 78653 13857740 37135 41531 67051416 978239 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid 225651 2654002 2482829 272277 264585 371359 28234 27039 15359 58207 2142136 15082 883393 20848 604965 1956570 1501086 2019226 395340 185825 1124605 672039 39121 244448 1341547 4402 1777195 2733238 8780 53416 53FTA 11725455 16941886 13373909 20775502 9053425 9120719 8087714 1900158 8275372 10297884 7474292 14067433 14389807 10886523 15279851 12331998 24063602 3462867 3679420 8869680 5081476 13117690 12290004 9562045 7139662 336670 10370719 17750362 126961 9677109 53FTA_2 23917184 12748835 7766256 15998631 2082018 9254911 9135112 333372 7767463 9374503 2621012 3196822 4260074 6345972 10506286 8883162 20216884 1097370 2703605 2614368 870542 9056001 4886084 1174712 1398422 44045 306085 4005273 0 5380834 5Alpha-Cholestanol 306489 275226 107912 0 94972 157922 167444 94279 46175 156869 318910 0 65803 84115 0 0 81024 83150 90003 0 280800 190285 0 141762 0 3605002 159060 185177 2718884 319610 5-Aminolevulinic acid 18011756 15325979 12798252 16153843 12900543 12240677 12985240 9067210 12749032 11000932 14160357 16135776 14910228 12804550 13163679 15437914 13473579 12841582 12086811 11567398 12797490 14784254 10951133 16434776 12730704 18050704 13134692 14291259 15733774 11489108 5-Chlorodivaricatinic acid 1487249 704555 750277 1045925 498032 1366726 849564 359095 703604 555418 705185 1402916 1080211 942443 1006121 1057154 1233177 1031296 736308 743892 582998 1167479 1788456 859482 838786 663014 619973 862856 404764 815732 5-Chloroorsellinic acid 71454 0 0 0 0 238964 29423 0 0 555240 0 0 0 800797 89081 0 104462 0 76766 0 249200 0 829427 123406 94875 0 0 237586 182096 509530 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 2940693 2614346 1303270 1157546 1844316 1336158 2001093 632338 1780594 1649136 2197090 2537080 2985494 2240649 2796096 3599350 4925617 2801220 1354195 2292363 2123818 3370380 1163052 1361987 1543771 7006440 2110138 2866049 2345481 1830611 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one_2 1168735 1356605 895092 966350 977789 127739 607593 4279 211921 182455 1440128 526052 1066719 1085388 1176917 918098 1389282 972018 358335 1703223 177691 802348 265819 686712 790612 253232 1200576 983003 170496 889244 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 0 4573 6640 0 2743 10527 17530 10404 3351 14505 9810 185748 98421 148778 16287 92035 161896 56999 11856 15351 3291 9834 0 430831 26626 0 40101 14194 0 3559 5-Hydroxymethylcytidine 13215618 20982704 20731454 16472514 16010395 14564368 21162816 8432738 20298980 17108262 19227310 14152769 18022384 22286336 26322824 18992506 28488956 20421968 25488354 27869118 14528409 27620314 19502976 15454806 26554612 19314026 19861206 25433244 22302140 30141654 5-Hydroxymethylcytidine_2 0 0 0 0 27832 0 0 0 23477 0 35097 75095 0 45828 333376 88874 370943 94014 75575 109669 20974 138911 0 0 382 0 0 35675 0 17497 5-Hydroxymethylcytosine 0 0 0 0 0 0 0 819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87769 0 0 2433015 0 5-Methoxypsoralen 617690368 703818688 842816768 1607510784 313699712 450657280 741902784 34572412 358098912 181150672 918567872 61195516 916634496 308471552 577531200 478296288 258955616 625796544 107355096 409898688 54878336 1305249280 559242048 110923592 349811232 157439760 70911472 129290040 105161720 621667008 5-Methoxypsoralen_2 92598160 66852472 38350508 359513504 72253920 119460736 59828456 26301878 102381056 42431400 30860148 23775376 37133636 23429512 21221944 27713612 19911418 25484788 43052816 19222778 20688282 45755392 63096616 53844792 45279172 503435488 93310888 26095258 147769424 24726188 5-Methoxypsoralen_3 616910656 81061744 132946904 320017280 35838492 2450562304 2276759552 353288352 1946878080 1387398144 177689888 407576000 162900688 307883072 577815936 2111495552 316819872 604261888 582835584 70783968 610497472 1305575552 86086912 660659776 388076960 257726432 104703416 461720032 49761912 85013984 5-Methoxypsoralen_4 33949152 18548254 22326374 24761488 21318432 5776492 10632380 11470942 9980548 17134032 7349311 11539285 10801750 11694812 14148943 9302405 17282952 7024893 6161555 9124787 8721167 13830714 14134884 19023780 7376372 8658325 15677070 10827642 11590621 10052082 5-Methoxypsoralen_5 400248320 755571200 1124828288 1231802624 171013792 510145312 1369893888 65535128 423286944 295676416 991958720 87297864 807955776 225096144 621800000 442880064 1999743616 603803008 119731368 749408448 142845664 433412000 759891456 144323184 2302047488 1123827456 407748448 536980288 333225472 936460096 5'-Methylthioadenosine 17717 0 34348 58008 86139 0 0 0 0 106430 5913 301926 97681 364339 536687 284782 539941 158021 146782 159742 0 45634 93279 79216 54 4218 40539 57013 0 16994 5'-O-Methylthymidine 0 251938 168831 155322 0 305506 134466 534 115288 0 131788 424879 335222 159852 726619 407322 341126 149708 528525 159269 0 2075 0 103559 164925 0 0 0 0 0 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one 6947964 8281928 6922868 5288093 9355470 11844202 13970337 15547867 7301572 10056133 8665488 5176886 4934576 3760912 2315587 2286979 2370150 4098711 4801730 2965778 7637809 3046936 3956508 6458418 6444270 50606628 9076554 7057748 37362792 7341087 6,8-Dimethyl-4-hydroxycoumarin 6872150 6179425 4672674 7294604 3452419 4390218 6174654 1440880 8940834 2670155 12028607 4817958 9095354 4788694 10785605 11371874 21386882 7434250 4306747 7768497 3252390 34400852 3331297 3382344 7811197 38882552 5351264 4684109 23654678 8457400 6-Ethoxy-2-mercaptobenzothiazole 0 6272 0 27786 0 0 851 0 0 0 0 0 12650 0 24138 7421 0 0 0 3286 0 0 0 95465 0 0 105574 0 0 0 6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one 891699 1028898 175978 813256 580789 286874 693228 3134 297845 817844 488467 648165 1000956 1126814 1438001 785446 1004473 533548 391658 735517 502431 0 5263744 1305822 195154 3725524 1029339 918137 5198633 602771 6-methoxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one 26556 0 0 202378 0 1669003 871406 98211 902578 271882 422867 12500 843902 25531 0 0 0 116914 0 0 0 652787 0 0 605967 176951 0 8927 0 48424 6-Phospho-D-gluconic acid 787996 358600 932734 1153892 473350 443847 688690 71377 891556 382532 1723825 1002855 1225673 909489 1855140 1398932 3917106 1378477 747334 1176696 482829 2379422 176226 122567 1164439 397284 215756 746126 20624 1344510 6-PHOSPHOGLUCONIC ACID 192152 485153 129015 1106032 95521 137021 177477 7955 210298 76556 259883 174800 262786 152114 1538738 614861 4437750 231600 87310 211568 86333 2868722 62294 27791 181065 19309 27362 96405 13290 875836 7,3',4'-Trihydroxyflavone 15319834 9644272 13606264 17304702 7586524 8592222 9253979 1236118 6758824 8047216 14675755 20050752 20885348 19653006 41337632 46152084 231869488 51243412 46581828 39883996 11865510 26340966 23747656 10950696 8227176 18474140 7876712 12704399 29533270 7738361 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 15324590 22285820 32996456 37712584 36766816 17482872 14003834 40584520 16539477 55598212 24265304 9785900 11335765 11514556 5032813 3592258 2787660 9346610 10457413 7942225 24195340 3653492 22339498 51186404 17125144 35341688 33386716 13631296 109903744 6860658 7-Methylsulfinylheptyl isothiocyanate 0 445668 168196 1072138 509728 0 35941 601 139790 0 419980 105412 232817 73949 418513 192372 802153 241761 163836 230825 0 1464777 0 190017 674815 168384 322890 40468 17981 135121 8-(3-methoxy-2-(methoxycarbonyl)phenyl)octanoic acid 192953 1657148 967563 1218662 434142 621909 401301 58059 600596 351679 1514262 788614 886688 1161310 1281894 2467232 3240396 1594419 1670441 1269142 782296 1389274 577955 532758 527189 929780 835513 779842 418256 643130 8-(3-methoxy-2-(methoxycarbonyl)phenyl)octanoic acid_2 202114 315020 221779 285597 241104 0 45000 0 61818 9862 88530 145652 84796 52364 104978 76388 142799 0 15916 48868 35166 66213 0 68744 39303 0 0 44422 0 66518 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid 1196164 1612940 627548 1284705 360568 714154 809529 41428 927648 409955 934232 435589 973405 515675 977544 1125871 1547597 827291 456727 962560 324014 2669526 398249 341184 518182 398680 523662 562896 1421115 653694 9-Chloro-perfluorononanoic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 362905 309903 1163193 3168981 1705725 1569123 754286 590399 314131 1011007 1697829 184460 265003 1176152 970774 450816 594663 1073767 655504 67312 1081403 1554107 42654 642278 1629128 847256 824414 1793936 221258 1183421 9-methanesulfinylnonanoic acid 15094595 14081556 12254635 14014568 6859628 15490405 16122880 2603044 9930956 6576812 11253218 5541040 12078946 6761450 13738466 6499158 22596456 5111802 5728725 9734311 5218208 29994506 10287351 6156207 9508735 59624316 7624298 7847871 62645136 10062883 9'-methylprotocetraric acid 163626 469635 0 361186 0 305777 47187 0 0 0 0 0 0 12912 18200 415759 38328 0 0 0 0 0 0 0 0 0 0 0 0 0 A alpha C 282203840 1581722880 342567104 342683424 1220465536 256874432 275852448 64088136 229454416 287780320 1216778624 262970640 284282592 304715552 1366114816 354382432 131680184 257206256 256142048 1365420032 239084016 1197995904 308719808 296387072 1372280576 243395200 273722368 307767968 287547648 268971168 A alpha C_2 683279 4755370 878421 1537296 994210 117236 720199 0 217252 51191 371131 131756 382108 360988 7836520 962411 29197118 552848 204083 1515796 373564 12572862 8859573 277398 494202 668534 483792 658299 1418996 2062494 Abscisic acid 177083 605014 1020911 342817 162530 576684 33249 0 215902 42276 59498 3463 175938 109539 275964 63212 2011980 57397 99449 0 503445 314632 1123737 73855 299127 1109399 61702 1250204 5837126 970765 Abscisic acid_2 0 433768 0 0 0 791 3706 15526 364 0 109752 0 31093 0 1013395 0 807485 88400 0 0 28442 21038836 0 0 82585 0 0 0 605140 0 Acacetin 0 191211 556209 79702 182899 72568 0 0 55785 0 1359546 69 0 1684728 521037 2030366 2250790 963775 1713371 16234772 876520 517091 43624 1813946 0 771988 903296 591989 350723 0 Acamprosate 1355789 845692 129021 1217351 205696 74919 87848 88671 144795 99639 128366 240353 267259 271084 612145 525961 157312 43985 38311 57471 212999 1392501 38168 114089 163814 0 524689 38309 0 147131 Acamprosate_2 104767 2210185 917345 289167 1796299 46890 2313606 0 77329 4740 3344632 70032 3792134 1535214 3364769 1551669 4047608 2772570 18481 2200578 17153 4333252 58869 25862 1431354 423700 46601 1550659 685870 918638 Acamprosate_3 1231454 539823 917345 3247892 1796299 2338271 2313606 4397 2712968 970379 3344632 2230775 3792134 1535214 843977 1551669 766821 2772570 855295 2200578 1030037 979818 807330 1735879 1431354 9655172 1519077 1550659 5750010 918638 Acid Orange 7 (free acid) 231244 516577 0 599487 0 506432 74362 0 0 0 0 0 0 55567 31031 577028 77425 0 0 0 0 13392 0 17395 0 0 0 0 0 0 Acid Orange 7 (free acid)_2 682067 984374 651054 853364 579010 284004 289863 98819 465243 357961 771345 877753 692004 948355 1508748 695859 1531596 677418 532509 567976 350827 914279 558923 472320 337214 320377 526050 478408 90498 441442 Aconitic acid 3212563 4743919 2647653 7432443 3508714 2273124 3350270 364108 2828588 2053083 3700207 5900358 4871621 2067603 2726518 2830568 4263656 3968314 1427597 4096768 805036 3546542 742962 2270440 1659697 586383 2332617 1650515 134395 1493686 Aconitic acid_2 0 81344 0 1328 0 92451 28055 0 299966 0 380272 0 0 5940 312745 3982 0 10954 11911 0 4599 9286276 219123 0 315918 752839 0 37765 355920 0 Actrarit 4041675 2780655 2681470 3717999 2123461 8739962 6447340 1600227 2368288 2921792 2988763 1357537 2192641 9010644 2507120 2797586 2117336 2327051 2036996 1505957 2895730 3594804 3513009 8370309 4331617 7779327 5706534 2332565 6643711 5150276 Adenine 2582283 5306314 7568216 6914268 3966361 7981412 1853611 1754923 705370 987188 2642234 3151413 613841 2171858 3684780 4355874 3823394 1951713 4020194 2552304 2613305 2137500 1203165 2792606 2361895 1028867 3384199 759704 1168528 2352731 ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE 726354 783855 568598 774094 719660 399725 1036657 224128 445377 555180 695971 497106 522301 636412 829846 569478 2131542 762408 808946 886767 338256 829424 530557 437586 452228 1387815 826053 646759 3022076 647759 Adonitol 16367490 25815060 31349414 143542000 40834992 18546604 26414816 4969074 13092520 16049136 19428356 12468734 23535486 15173684 32195288 18138212 34186804 12234955 15074999 15750831 14321268 47840456 21734062 20887790 25865658 37399280 47126972 17207482 63234208 22976478 afzelechin 40546 146809 3061086 585476 645204 241145 30645 21806 351363 83406 255185 0 62563 69110 361966 972902 639533 745394 787258 1131781 59857 481365 0 142467 318662 42071 754725 881860 49701 1279018 Ala-Ala 2268740 1368900 1642286 1111530 988090 1383302 1129885 171906 862996 707450 1205452 901008 875748 628266 851721 1036061 2149138 884351 922074 911974 734584 1414027 239790 812384 867317 1731953 1052260 796212 2546087 792170 Alanine 5392185 5020894 4506199 6298742 3936825 8746300 6505684 2159771 5426226 4568368 4363242 4433786 6519262 4322026 5955182 4598094 8364710 4852236 3319579 4914155 3525316 6237629 6162228 4414406 4953727 7653195 5354148 3885914 7302674 4891517 Alizarin 907670 791976 813121 1616579 632300 852899 539713 371688 428541 603462 775964 831212 935511 524008 878967 1182510 1240727 619130 303967 674816 686204 1073672 558726 626616 720470 985995 306400 702760 7699270 754646 Alizarin_2 3030674 2219920 3663812 2316602 2604889 175344 716096 201346 536332 3196881 968407 2811959 3545626 4751552 4636722 2920543 5475617 3963662 3764508 4276932 2826944 2476877 4160743 3112200 596519 4617093 2452645 3453880 4498550 3970619 Alizarin_3 1426649 379651 942798 138551 75549 723801 473318 610044 1119690 1109744 129335 928539 640036 3588107 3185132 142334 2864922 197597 3236682 223780 1025507 406311 1615763 466981 363113 514645 0 661767 139637 935894 aloenin 238688 322876 896459 922088 347204 30978 320416 0 619773 239948 422974 78730 115322 63255 216126 31828 309733 148292 157336 194105 562773 639471 671311 175603 744043 1339566 395924 359830 764093 473617 aloenin_2 146742 1393079 1240451 1131588 248738 978097 18886 0 48772 34907 1972793 275820 60625 574850 966178 491074 19807 0 685895 8895 506457 53322 95595 142043 146955 131628 13092 10620 176133 19185 alpha-D-Glucose-1,6-diphosphate 11737471 4795588 3173866 5401637 4646048 5776599 18739870 2977546 21079674 7602232 7775256 12545339 26628180 9788765 10532248 7608385 31382156 13028127 7510252 10499560 4895360 17296218 9997191 3515354 7027798 784839 2203802 3432370 542673 6840926 alpha-guaiaconic acid 0 29750 13115 46734 17126 103999 16688 8415 25356 15390 108557 15258 28515 20051 44604 101376 0 30040 15983 63333 4992 141143 0 0 3877 757905 0 24222 267376 66746 alpha-L-(-)-Fucose 1-phosphate bis(cyclohexylammonium) salt 658561 343940 544754 218121 579622 1146717 794044 86874 960420 649111 226303 811037 805962 598197 839358 395409 1129736 506209 434981 462376 237935 757973 512587 501113 411368 101864 245293 440018 120796 369942 Altanserin 953201 667023 2761142 2685571 1107203 328272 852555 0 337669 103341 473324 701375 1108243 297245 889033 231850 1489477 500210 71245 781091 0 496918 347102 782856 410598 0 1135847 474536 0 415430 altenusin 253972 1103366 425371 733055 349761 404425 237018 52140 527109 161009 1062732 422706 494710 319091 850478 539213 1854142 861498 391606 588361 329729 1592330 365295 406371 381688 265588 905741 373260 691140 526230 Amlexanox 39596540 13483749 42709388 19979564 5814044 15932098 9908088 1139579 5286689 39969540 4417812 6617950 12218076 42436840 54127408 19067936 92718680 5153900 39271088 14217105 10081326 18684104 74296848 13798389 16412130 1997666 4156350 24425344 2790184 22439854 Amlexanox_2 39596540 13483749 42709388 19979564 5814418 15932098 9904965 1136802 5286689 9936573 4417812 6617950 12218076 42437440 54127408 19067936 92718688 5153900 39271088 14216682 10081326 18684106 74296848 13798388 16412130 1997666 4156350 24425346 2790184 22439854 Amlexanox_3 0 30167 0 21594 0 19168 15390 0 0 0 23752 0 0 21403 20892 176302 112451 14077 0 0 0 106614 0 24995 0 14730 0 0 0 199 Anhydrobrazilic Acid 4314224 1387890 132493 612502 71200 254689 776152 278613 1477490 236594 1471876 1881232 2393415 1156140 3639942 3065543 5980548 1762759 544798 1008835 853858 2245624 2189092 948845 435746 51361 379387 370945 14827 1590495 Anhydrobrazilic Acid_2 96079160 84497408 9961167 58948896 7204436 53069540 86786936 2465032 28915580 18925644 35356356 110847376 168605568 78764336 54099304 197367424 26762824 40679676 14031646 34037228 3642399 18163824 71190168 147597728 37105140 2627437 70156640 14266875 297668 17134378 Anhydrobrazilic Acid_3 16682691 17749970 9961167 11191273 7204436 10992985 17239374 11309453 28915580 18925644 35356356 110847376 31517412 78764336 14375691 41588684 5531308 42535388 13497237 34092844 24774562 4678206 14125194 147597728 37105140 2627437 70156640 14281533 44496 17134378 Anhydrobrazilic Acid_4 35867972 44576240 5319178 27230594 2834842 13604592 30925762 913222 5927911 3020202 10888951 42931016 67578488 27189240 36561420 110713608 13223164 21522466 2791026 16193395 1668621 13101121 33383264 54726852 10664711 75680 15712784 4514310 0 3539734 Anhydrobrazilic Acid_5 2205511 2179495 3373462 4546890 1719066 2450157 4607812 8422413 3425670 4020865 2579314 2583829 2518336 2718722 2970021 1459326 1750988 1777976 3830495 1704599 905445 1897636 2475428 2161080 2763352 1895162 5351258 2505108 4540301 3770662 Apigeninidin 676587 597100 1117016 2405167 1424198 1037986 609423 180288 734107 589268 1389799 1272172 1288302 814279 1184818 1013495 1292366 901020 838527 1024848 582844 1091755 613008 1053214 1238431 1217281 1285031 590515 1844001 555342 Apiin 24674 21246 319511 197428 497818 3646500 26502078 1505104 4103105 1585343 1863264 203132 2331727 122426 289935 1321900 867576 880732 226693 196779 807250 5198569 527774 205333 3533854 103908 51818 222374 37497 1953756 Arabinofuranosyluracil 1501943 1415937 1272136 1724988 1273337 1229153 1718795 622998 2073971 1313353 1567586 1331650 1805600 1353592 1858815 1760882 2489655 1874064 1426868 1732097 920859 2551671 781675 1103371 1075752 4903073 1455814 1157793 5288690 1332826 Arbutin 7285728 8651277 6867364 9242884 6676331 4394308 6069788 2496747 6206367 6082601 5787572 5718504 5300428 5688288 9474361 6544376 11440175 5752566 5648116 6822718 3932313 7369815 5073364 4094109 4090120 11946051 5893391 6579634 10205300 5179220 ASCORBIC ACID 9275613 13428562 32880996 28405662 17779206 14219041 6284918 614497 10699833 9520476 19287130 23727564 20479224 33024638 17061812 25918434 3955167 54628676 37231592 33564344 12322303 13481172 7980371 23510992 33443852 5618835 26135160 45955424 6040017 46391304 Ascorbic acid 4791294 17058056 8148383 6515077 2854606 2649300 1907230 168725 1385652 1391823 3819128 3275707 2953149 2021666 3834470 4098635 2837296 2871648 2225625 1115517 1686765 2626367 1946891 3782928 2898054 163 1734252 2264774 5890 598493 Ascorbic acid_2 9275613 13428561 5869040 28394938 2647640 918259 6284918 614497 1261947 509777 19326616 1086850 20498490 2292524 17058252 25918432 29952794 7036913 2948580 33570572 274084 13481173 808925 2353184 2714394 5620305 2316108 4204266 529861 46397632 Ascorbic acid_3 703757 1740622 846830 1280857 1174152 428643 970090 359220 1132850 632940 2257470 1325272 1738541 1402730 2156597 965181 2974020 1698537 1036064 831140 1760680 5378480 188327 704936 1705904 1194785 889089 1081498 904894 1262790 Ascorbic acid_4 494098 495028 315208 413540 271893 388 38403 102830 129005 347636 121311 86281 88181 144919 227534 65003 106478 51904 33350 67227 50329 142497 0 212807 0 41320 101686 40587 187007 0 Aspartate 6704563 6770094 5839858 9455342 5642710 4825489 6449838 3143556 7474543 5306198 10156117 8604444 9631673 7835042 11530776 10822765 12096423 9264613 6916210 7952018 4117341 7055332 2714358 5162713 6090627 44725288 9392180 8528870 34640304 8548817 Asp-Glu 436078 775550 298435 707300 298158 507954 206023 21648 249857 184489 373100 443675 519554 266419 656324 1536205 1571002 784368 486173 595578 274069 2629439 188222 251548 360676 1534084 285840 396020 2771902 572224 Asp-Glu_2 204170 0 228002 419777 282700 94019 157253 8527 322727 283629 357415 614948 260066 303331 108352 547854 230222 407592 777972 594315 378735 50941 309019 430044 503351 2050606 507121 351357 1471223 179571 Atropine 516852 312876 838380 2527393 625654 233758 137553 114778 427843 335144 19683 438284 549499 662956 1144196 272675 216069 53075 21944 23200 187740 578370 268755 179657 148650 39894 715500 135230 43236 243862 Atropine_2 375616 288684 146088 46180 155780 59706 317892 138402 2721 177497 310320 19491 474708 352366 585431 9576 660411 12756 36426 82362 191182 452970 641551 579985 0 0 99974 786510 0 695346 AZELAIC ACID 438701 342544 35249 82097 554580 37777 28517 75525 30820 45408 74531 55006 408261 48385 114854 8233 206083 42250 59931 93168 83295 972887 0 541810 44633 31087 61081 63181 1949894 66810 Benzoic acid + 2O, O-Hex 462781 745859 680848 575072 312665 680641 807492 328742 361505 387374 316650 319136 360885 425926 613507 501115 265597 326107 450896 551298 58762 435424 0 233645 427182 593615 174092 319558 517246 786994 berberine chloride 2635909 2839212 2907747 1891712 318608 2669188 368315 45969 792055 240825 891680 175100 393913 784512 3442374 2444408 5219703 785542 532226 1161359 92147 3909920 6182558 1202809 2613082 145045 1032928 1805411 0 2528019 berberine chloride_2 2661800 2839212 2994555 2020419 318608 2669189 1343724 93995 798169 1455921 897229 788191 2062551 3958155 1188280 2444408 1538445 820813 2296952 1133010 1424069 3909920 6182558 1202809 2613082 145045 970857 1841978 0 2552990 berberine chloride_3 1152835 1820876 3039699 42338836 9891118 503300 2164394 399529 1607966 1440586 152266 71417 171497 178941 113589 265664 0 7305 134870 196405 54663 266904 0 2982284 493405 222063 4150612 486309 87794 351935 Bergenin 3245 307 331 90378 0 4817 51870 0 0 29302 82000 0 25754 0 311 2443 54827 2346 0 28861 0 856 38754 0 0 9084 48793 0 77890 346 Bisphenol S 88726016 736901824 610259136 926404416 41195804 135567296 106174072 11365099 66133756 68168112 60803656 68137456 1069166400 71184336 1261506176 64656000 0 87616192 45540204 81630784 33435330 1146503680 843535616 54900040 78483816 39351300 32691676 110795568 442851232 658405568 Bisphenol S_2 5387204 1455305 5369136 1057873 1429714 3440503 1809461 324515 1638323 7357124 768153 414843 1246656 8996843 12365308 441044 3449883 834876 5341659 1401530 757564 2094036 2825063 793255 2018581 14064 497196 7937386 246354 10112239 Brugierol (Not validated) 30218 156558 46272 72875 75598 0 86964 102702 213238 267759 259668 537266 396059 1048625 62169 145197 99757 62775 298433 174247 60313388 345323 154429296 7423446 9106005 168641 702276 188428 47075 303994 Buellin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butalbital 313197 875550 580971 1354184 712269 147418 149672 0 518310 409529 1190795 352818 344520 68040 165921 862623 785204 143536 20738 0 231062 644064 0 300275 401739 0 422732 558891 0 526529 Butylparaben 205400048 5716836 23333852 21990236 31255538 4088361 14739711 2555512 12360427 41766892 945393 658502 272164 799006 789165 243993 407898 243865 1114037 276418 2166634 971881 3246614 4455620 1341946 1857573 7698400 784212 1317486 1351749 C12H14O11S 606870 767102 439041 689847 236540 649802 802983 17246 322013 343146 294509 143691 238594 325903 752561 111171 1230550 115403 146360 113378 72199 527694 101741 148369 142827 25671 91738 326963 0 516378 C12H14O8 405610 354079 440609 256495 72936 332354 58103 73194 378448 310281 31510 107016 246214 498831 943178 0 1119508 107770 478638 5544 359842 247420 1111391 148787 167337 135530 72426 352005 53994 323112 C12H18O4 12881293 60111664 11246433 4455456 5435703 2284024 1032433 392951 1665863 1731067 47887984 7914716 10611328 17680962 24244810 10741295 17951080 12437023 4438391 2002735 4463873 29547708 5241184 50041456 6290534 3458062 4242258 6620516 2398626 1923291 C12H22O9 389243 1396873 297244 1317592 882780 517537 1236973 28651 605453 195864 900989 398592 742082 46168 50171 709580 220042 345107 516927 524900 379752 519188 294872 168551 301507 31499696 2839180 682980 45442572 2744160 C12H22O9_2 142500 4895372 1304760 954351 212878 94846 378600 62443 46501 142832 197348 246283 209673 149121 1011036 239721 695296 43935 52009 747453 91711 1239634 462296 122594 164224 365095 744712 931454 1403990 644152 C12H22O9_3 389243 1396873 47765 1319131 882780 2899448 1236973 159310 605453 195864 203500 398592 742082 46786 50171 709580 59850 181290 516927 521244 379752 296440 1190 168551 50899 4724830 2839180 682980 6674299 2744160 C13H12O5 2167758 2793304 1679090 2453491 1643760 2094431 1336637 218110 1829133 894168 3684032 2537721 2239991 1792902 4168374 5294692 12722757 3704384 2411762 3272797 1100349 5988142 514510 908712 1686387 4709514 1297317 1940185 3960205 3477754 C14-SAS (TENTATIVE) 0 0 0 0 0 0 23784 0 38099 0 50810 0 28289 0 21169 19263 75454 17622 0 20756 0 837631 0 0 14570 1385084 0 0 1990223 43407 C19H30O8 512561 706587 706926 548217 722955 1173732 1080658 1038707 709801 737398 557719 405898 330613 454066 367167 356963 228855 219385 473604 190486 571141 363826 438420 437291 333270 2974094 641470 655003 2270675 584054 C22H22O8 0 0 18414 61738 0 4777084 386696 0 149888 12853 58451 0 46094 0 0 0 0 0 0 0 0 103258 0 0 115730 240780 375308 0 0 408489 C22H36O6 948284 542061 679696 762911 1097760 343672 1345030 477742 701736 865842 3690741 529293 591733 473052 516091 129600 637065 602930 768699 340383 1452501 1027310 517671 1161252 1945085 4879732 1911761 983724 4532566 3623705 C27H46O14 2469 342921 0 25233 1658 0 1795 0 0 0 2525 0 2421 1191 251574 1196 690791 0 0 1885 0 155670 329155 0 0 3679 0 1282 12875 207139 C6H12O4 4671940 11520620 4822018 12550759 2586096 14864551 22145932 10012209 7888621 3781058 2990918 2279650 6602746 4927331 9140559 4527898 4791204 2069179 2805812 2839018 3387156 16941506 5916692 2738952 6109841 13261937 1983030 4154907 22797496 6176072 C7H13NO4 46458 861611 335785 905682 908985 67493 0 0 162054 49496 472744 908108 691405 836949 712630 125162 2624561 544696 804047 1142650 19810 290539 181094 719617 188088 510184 749470 369551 932909 210514 Caffeic acid hexoside 392699 453155 130201 290565 170540 132753 103071 0 198524 7367 2460223 235871 272165 391763 814016 136154 706683 347060 482404 2070395 0 1896738 326789 0 386559 78959 149597 836660 49536 107851 Caffeine 693356 531594 986447 876944 982987 1100413 982289 1131870 1176160 1179081 757390 815008 1074310 1231949 956451 802790 448252 723721 577166 876060 822181 568578 595622 857260 793518 20481 627347 902504 25701 1016580 calceolarioside A 0 159414 0 196965 0 108818 0 0 0 0 23983 0 0 0 0 0 0 0 0 0 0 0 0 127650 0 0 0 0 0 0 Calycin 172320 109467 321671 438557 134567 7412314 608729 442076 559845 737996 300134 37675 395550 190941 427770 0 137988 25070 150243 5898 60359 806210 143223 545915 1301507 21756 106378 112534 60246 231913 Camalexin 149504 54416 197005 0 132416 16954 41019 0 73159 453273 291483 136695 10593 635163 1918427 20474 4837293 564546 1775579 234079 0 274945 0 33807 50883 9840 67730 471376 18415 711220 Camalexin_2 179042 295520 229625 507984 420808 10660 77886 46743 60666 7907 244859 452671 321617 145786 670716 171751 76880920 344310 71144 358124 135910 536427 133716 217453 47670 219207 141659 72301 169046 177882 Canarione 11769185 23332502 2952718 12484830 1725761 6001438 16592287 455852 4283032 1412238 8475399 20375922 37357400 16727850 32114328 52596940 10794975 16322917 2201891 11774301 1438616 10777452 17664306 26512216 9148181 0 12262614 3544395 0 2626494 Capsaicin 562434 581548 456617 720788 390299 610056 426880 114001 423066 324522 434964 335415 690858 318404 640005 382354 935941 324407 188461 356921 281169 582911 413742 306568 355338 319680 236629 374816 225913 385158 Carbocysteine 13999452 92205960 8685242 127592984 19310420 373411424 213468864 7328921 136053488 10806800 66810024 41580268 85231096 19443728 49902624 75599728 5546214 24597250 11876290 21254918 43649616 57985960 29137566 32840468 64283880 55018940 18876990 8418172 5285588 20114468 Carbocysteine_2 2465134 92205960 8685242 127592984 19292642 26421164 23078694 109922 14036225 501847 66810024 3176450 16325222 2701848 49902624 14563343 17077002 3863137 1261196 21254920 621422 57990280 29137566 3471396 64283880 7664900 2945455 8418172 967517 4321772 carviolin 2946620 3465625 2614408 2395577 1828066 1789576 2664148 599323 2806454 1549105 2840038 2479060 3921258 3160782 5013321 4315114 8312242 2920838 2082484 3066623 1698543 5987032 2450143 1973832 2664661 4726898 2058809 4029875 2289146 3218850 Catechin 4787514 4889749 4245889 4725988 4144790 1570906 2219134 741586 2763991 2528960 4634456 4267190 5070654 3827550 8980263 5252855 9878407 5154870 3604200 5992314 4871014 10826546 3451028 4327602 3831144 3932995 2572447 6023272 3662245 9565580 CDP 127754 59930 73065 441600 691349 25731 53154 0 195690 0 124816 92026 89422 93628 538048 42441 371472 52461 141422 30886 84161 1861011 42089 40455 95070 8878 0 36490 7570 130142 Cearoin 945961 2498513 1033194 1563715 1698777 754021 779908 211217 498831 428493 792909 959478 1124003 367788 723347 768082 1591093 463916 477782 1107137 445522 1149550 779186 833811 616372 2093579 1777842 1385974 5695044 1359066 Cefixime 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471440 0 1991219 0 0 0 0 1931345 0 0 0 0 0 0 0 0 Chiodectonic acid 60847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62725 0 0 0 0 0 0 0 0 0 0 0 0 0 Chiodectonic acid_2 0 0 251982 46176 568915 0 0 0 53722 0 55231 0 0 302581 292552 753901 630737 153442 0 2343214 189835 0 32815 207641 0 46719 54598 0 0 0 Chloramphenicol 6666 0 0 0 0 0 6508 11948 42176 15127 17551 5041 0 0 0 0 0 0 4404 3971 77217 3827 206 8173 3342 144069 31645 1803 16339 0 Chloramphenicol_2 23160 10387 488464 722508 444616 0 1534 144189 2680 346874 20582 58104 3287 78361 24800 5571 155979 49059 127632 35471 248106 106263 0 23914 246705 275186 7315 142840 518068 1655 Chloramphenicol_3 445328 786457 456545 663405 637444 150882 350172 20468 307320 507937 629120 686974 1063070 806268 2127178 536567 2279936 847213 1260430 967294 855966 2235977 641835 672107 175927 0 705641 769466 0 102437 Chloridazon 127635 467096 131059 1249746 1085978 1987936 1163083 416482 1898155 280249 2311233 533856 937335 20259 111962 181795 110668 1466391 92184 488855 460067 908081 71688 589654 3474317 1204412 1708015 242596 188606 318540 Chloridazon_2 1993053 853115 1743250 1085384 739327 898991 1282994 1077375 1833534 2334164 1930973 1635586 880142 2896363 1797056 1239701 894231 1067030 2201837 2257524 1828302 797464 577036 1827562 1000634 3369421 1792207 972056 2659144 2336165 Chloridazone-desphenyl 10835295 5648938 9123576 4176695 1275424 6266448 3693455 1721577 1919390 9668558 1053940 1762925 3402948 13054834 12915518 4341169 11667520 962882 8403821 2810296 2421647 3527445 13228937 3051287 3956270 301710 1572666 5457878 38466 5814741 cis,cis-Muconic acid 23462080 20683942 9382658 79444800 27253716 27489018 85452384 28533878 79612568 28839452 93249664 28821794 20555400 37892244 16378042 26164546 66629288 9347218 19589756 27416684 48185496 35934428 9096905 27498624 15108150 24550664 16562824 41628808 29037234 80661056 cis-Aconitate 15051383 43990332 3453751 26370642 8026344 3405680 19822932 1147677 7570036 4247914 5505613 15001240 27962144 6033056 10389845 31604850 38712136 5291464 1895661 9914039 576028 5770462 337511 9486467 3017291 1423827 4469370 1847168 1531656 8044226 cis-Aconitate_2 173448816 234100672 47971908 233517440 46908708 17281918 51189512 7845774 101154408 69677360 59587988 268675488 164998992 79584936 46970768 87864144 7084516 17894084 30488648 140000672 10883878 22648570 307503 121777664 29126472 7535197 45198796 10183275 9604811 7972380 CITRACONIC ACID 8889752 8440102 13643801 10235412 11797178 14534617 5112309 1986220 4971136 5102438 10197209 9643556 9585068 8311271 19319360 6766402 30597518 20984746 9287091 10507641 6491359 7804570 24069592 9544334 12254168 11328382 14130319 11995627 10576242 10171256 CITRACONIC ACID_2 16628351 15257879 25359830 16174828 25837952 3329495 8321251 22243104 9978275 18451034 21832708 21061102 16746362 19464746 72408432 9608502 35581892 34967744 21792344 20595814 23876252 12004633 50915732 47699108 23386914 25372814 38298140 30652382 61799728 21385640 Citraconic acid 8446037 11174683 5228261 20845198 5526290 2686236 12233579 6365844 11183628 5154164 10862931 28457910 26478878 5988112 13688165 40473316 9949498 12641321 4339483 4251548 636050 1720785 1347347 18104638 3448259 817970 10456942 4887092 893219 5771284 Citraconic acid_2 53174364 15832324 20917008 22542414 6347788 5892788 9585115 3359978 5970086 21953534 5619456 9160852 11974035 31154014 31424604 14955252 16316190 3811005 8265004 5825974 2075852 4463710 25282594 12704658 3844054 4350056 4187450 9947217 2546748 7796278 Citramalic acid 62175436 5932464 77459472 117080032 49254632 44755008 53522912 7557460 54916116 46596832 76697768 62958260 72592104 63050632 78665016 77010056 8456526 70599792 60276528 71991608 35846556 6421494 20402422 53775016 60145152 20159116 39127356 56274496 24226996 84768552 Citric acid 15401555 13064983 29378524 17999238 23937014 3227968 5733887 241070 7002440 7852472 20385938 16455958 15483430 15860888 43911680 7796947 71876120 47168088 17904508 21091220 11693340 13145839 59011280 19859860 25968478 23719132 31228736 25602744 20219112 21683170 Citric acid_2 102708176 28520740 38858064 42748168 9492723 7706032 18089744 2217496 11061511 38460828 9232205 20859742 26420796 62643064 50881056 29292692 28985902 7032412 13762031 12295694 2909089 4162704 47682888 24877924 5727810 1857147 8087726 17880834 1151465 13330294 Cladribine 2692079 725739 64893 1499396 3283985 204018 77474 149451 1425272 3758402 1922069 1108983 3036306 925155 1974750 1203328 2082793 2019185 878753 3168959 764543 250317 6825992 948437 1733489 20701 1577029 703096 105 1657091 Clavulanic acid 908300 721910 1098404 1000069 723403 3477102 772220 681013 611716 1564492 323545 211113 538484 134245 114773 301783 181230 385093 310735 216195 347565 150381 91185 480546 832803 1047027 773303 1487725 415167 461778 Clobenpropit 222331 330260 98061 105904 2467 252908 117172 9878 36487 84281 195383 8315 103331 129781 139186 427497 847453 626619 87733 333229 8157 13458 130273 10884 29148 10012100 153110 111463 15324506 532859 Colchicine 3660164 3628062 3041821 3972848 3123797 2126998 2474534 386642 2476375 2667294 4103884 3394917 4687540 4280278 5073004 3609708 6364306 3898892 2567264 4366012 2423777 3108065 5032523 2950162 2902786 6657138 3385810 3564879 10299846 4552192 conocarpan 284942 644618 443560 1431378 468253 118001 94583 0 285330 525780 408541 222867 164225 52952 0 226869 863193 143954 0 0 62897 275883 146893 266076 0 2675 119891 211811 0 135279 Coralyne Chloride 5597732 6553364 6287492 7052762 4289998 4160630 4105137 1270572 3901028 3720834 6897192 3869807 4516562 4791794 7381970 5871194 10064694 4071223 3804059 3718750 3676683 7388689 4241332 5049820 4313290 835050 4614622 5337050 327575 5132246 Cortisone 241832 870015 1096379 626443 992538 471826 699969 146479 389706 267637 2258106 230118 746216 2917939 6721124 1302374 713527 360174 396560 293479 590542 465911 5097 438789 2658256 920 340301 1261213 19353 677592 Coumaroyl quinic acid (isomer of 758, 759) 1094473 153869 337112 4088808 356705 24915166 19393880 5446374 19592028 8769278 10031304 487288 20899548 1236276 670630 81260 176162 4986974 437316 292447 504562 18957612 370175 111222 15836653 13542871 780323 1351264 180529 3344711 Coumaroyl quinic acid (isomer of 759, 760) 150431 472121 436965 177479 749 996418 1278718 24498 629282 83914 257518 375855 522346 511253 995288 95668 1517405 59132 52712 241194 176131 10809 403293 140950 56092 0 13661 162701 0 154839 Creatinine 135542064 100973256 59103432 121215296 60808772 199679376 161722624 48894980 127085144 92678656 56965704 60105060 129157352 74866024 89739816 103224832 89325560 48310884 47737276 59825508 47779560 104661576 96713680 79666488 85537824 88578520 65548012 65612440 17127392 60416096 Creatinine_2 135542064 100973256 59124392 121196104 60741680 199679376 161708528 48894980 127085152 92678656 56965700 60119448 129565248 74866016 89739824 103224832 89323568 13996827 23744990 59825508 47779560 105067112 96713688 79666488 85537824 89072800 65562052 65608192 61879944 60416096 Curcumin 262498 133327 705 43396 75363 197815 80338 7809 75812 162914 295782 650 207319 76308 0 160347 6743 21801 81894 106141 91695 0 50080 0 84292 0 396092 37855 0 333259 Cyclamate 2202770 6505314 4991756 5277372 4031204 4062052 3630497 2768311 3797996 2567882 1133649 4566684 2536520 3799701 1838955 2245770 1267800 786989 1632060 1174172 2468667 1254704 2752534 2169144 6299250 1815936 2108717 3351032 7463236 3858988 Cystine 1925584 3618825 384332 6271040 1291122 1810559 1265943 338913 1116391 897072 2202899 1600988 1854410 1857963 2865742 2114785 9292507 1984821 2514705 1705102 814955 4634684 1211876 796821 813413 35207220 1570378 1422683 56873056 3289716 Cytarabine 75970848 83674720 68723472 109517144 60141288 28174004 43940712 13043975 42001616 46118368 48552540 87069208 77608824 79633032 118347432 85504624 146350352 59209952 60724348 79053096 44546444 78436168 68770760 60459524 34702908 22707026 60910224 64942740 4211054 54873036 Cytarabine_2 9257169 10689353 9829969 15497601 5979868 6116422 4898214 1307652 4850834 4300211 11309381 5710634 5832690 6314568 12098206 8892215 18877518 5191150 4325885 4695196 4728624 11818416 6427644 7567455 5486990 1080710 5851349 6881400 602574 6272090 Cytidine 5'-diphosphocholine 0 0 0 120816 0 0 0 0 0 0 0 0 0 0 0 0 244707 0 0 0 0 0 0 0 0 375978 0 0 0 0 D-(-)-Gulono-gamma-lactone 4337859 4231009 839119 2966855 3036562 3173604 25261916 826828 25576482 1585791 14262807 3589278 2426310 3527259 2756088 8037204 13472384 10543739 1364849 3816622 27061182 12428431 15867644 3151843 10412386 2663365 1692984 1390726 1801828 1359106 D-(-)-quinic acid 1684812 1497890 3895586 2914866 2776349 4887218 580758 493038 1905376 1521398 3724495 1164023 686918 4114056 2216293 2563105 2097634 6778450 851482 2342796 862799 914203 91121 7877935 3737853 78791 3834793 5034768 0 2529404 D-(+)-Malic acid 3975388 3918405 4482160 763642 2026859 3219936 4258550 4283955 4370301 12761528 1690588 6399672 2613663 7209084 4561937 1786812 5735501 8785432 16381303 2576306 9634394 3358366 858845 1646972 1910114 983844 1585164 4555756 2142860 3866230 DANTHRON 4240898 5558050 3746932 7144620 3714373 3276878 4537442 193742 4397250 2765650 7510479 3159896 4000772 2641987 4716668 2676230 5127529 3583720 1908263 3537106 3913512 14506676 3682858 4382586 7917451 31952932 7302828 2976646 19637242 4012523 DANTHRON_2 775854 5410297 3703878 1250452 857412 510737 963863 609017 660125 271317 7496362 351464 4000772 2641690 4721488 2677171 5127530 894263 203826 3536266 323203 14519389 506776 1491827 7914982 3011174 1202942 2987535 2481992 4012523 Dehydrorotenone 1214083 1590852 636456 602903 1192490 863627 3080322 2953025 1725021 771290 3130006 935503 812782 609609 565896 123735 324079 1336062 1838184 41882 3049100 1159248 899767 1524838 2031966 5915638 2573203 1936927 4443344 13211741 Deoxysappanone B 7,3'-Dimethyl Ether 461010 1836711 5623452 3258825 541602 1049229 634038 846988 56344 510613 783364 454600 292256 444385 1077952 422407 4389591 767449 495165 21319 509030 614076 637790 1757786 1639118 123130 1942363 2132441 92797 224746 DEOXYURIDINE 18634402 22459044 22145180 22315278 17537180 20035732 23089448 9480309 22141058 17253030 23047766 16366568 23398512 21044632 28200896 23033756 39868884 21289410 20408000 24902458 16784646 34137236 21093718 19445018 24619500 17653032 18731298 26205494 16026336 26303736 Derrustone 440015 174940 273272 151340 26142 126058 187506 20149 41025 296665 3222 27441 84498 391656 449437 177523 514594 4304 246038 82008 9408 68108 497080 18328 89070 15183 2817695 143445 102721 192553 D-Erythrose-4-phosphate 1887530 725928 750924 127036 97616 519859 105615 99052 656324 842917 38270 593577 815902 2254066 2957018 200830 3293419 118403 1076854 0 759100 420975 2449396 373608 393006 139395 0 1221733 0 1631999 D-Erythrose-4-phosphate_2 263040 128064 182255 1256290 445301 1093748 781150 84099 1929856 801962 309330 135528 494415 123057 98864 87350 467161 225766 147262 130002 54905 297109 58342 140236 369727 490199 163230 82564 18400 150019 D-Erythrose-4-phosphate_3 0 0 0 0 0 30646 103281 0 247435 14547 22841 11362 2796 0 0 0 24967 19456 0 0 0 2390 0 0 667 7274 0 10475 0 463 D-GLUCONATE 341213 305480 141746 282340 125047 281231 258987 156289 189489 230832 175260 224093 268445 267594 173529 267561 392487 122613 193564 172209 170541 27223 482990 318525 136739 283094 206714 97111 258598 190215 D-GLUCONATE_2 1988290 1606054 1986167 3110226 17705084 16201065 4587126 508782 5890404 2291366 3187746 3048490 3826517 1369816 2278258 6897570 4474246 4621377 3689295 6835419 5839056 4084198 7227719 1959994 5459350 896935 7616626 4261699 188252 1884584 D-GLUCONATE_3 11391584 8650844 12916525 9188730 6050431 5798109 6920800 3232429 5240892 9124444 6611834 6910370 7722716 11466216 12773548 7069048 11947852 7945792 6545914 6040592 6337711 4445492 23884084 17288390 8481653 11246671 10775369 13568649 6899936 9662124 D-GLUCOSAMINE 6-PHOSPHATE 89695 255012 116453 335166 72064 233224 183207 8254 235590 68286 101053 108711 244190 108508 228300 138328 506228 151899 91374 120193 24074 253583 43452 41522 47757 133885 462 33629 39831 30124 D-Glucosamine-6-phosphate 696847 586095 807094 679661 444412 1567 2182 0 23299 463 398925 499402 724997 779076 2186718 409430 6772598 1204102 183486 2023016 3021 1026112 62448 799275 94397 50730 576576 1356770 797720 1288028 D-GLUCOSE-6-PHOSPHATE 68884152 60251932 60208932 117469480 34632816 152097680 88272208 21096014 89064488 49624424 77863600 53039108 79976744 47797376 84055616 107104096 109956288 45506864 26333246 45772648 26800568 103015504 36180808 36912000 100130344 30262176 29981588 34404532 2807784 39873996 Dichlorophen 1709075 1178510 2584488 2405366 490060 1068217 313799 25973 536779 63579 2130383 443819 533487 1520459 976509 262131 1606808 1125256 404000 213699 1400066 2114234 1628984 2028128 1978676 0 297714 443402 0 173864 Dihydro-4,4-dimethyl-2,3-furandione 2998146 1548616 1611865 1932898 1423006 5557061 2063360 2351925 2362580 4222871 3259353 4566129 3808494 2355516 1382059 1262222 1094406 2349862 2212522 2322324 1475530 637601 798844 4748898 1187570 189834832 12016649 5281560 264882672 15323611 Dihydroresveratrol 299529 952317 0 1261700 196610 299679 0 0 0 386230 335210 403981 271609 0 1386421 779911 4782748 367440 0 215284 0 2126605 1068395 0 0 7532490 0 0 4507232 356563 Dihydroresveratrol_2 462531 304990 324835 322211 558437 323551 281426 200238 378121 806637 471979 446255 414246 412311 215052 306044 118144 488385 570457 346288 434777 114462 578195 719122 538963 352414 505995 399679 546111 254718 Dihydroxyacetone phosphate 2997355 1258870 2624886 1684475 2440212 616720 1429493 1632476 2799558 3018634 2124281 3154756 2996606 2382373 4950592 4316011 6165340 1690963 3234822 2570282 2183540 2726748 2536488 1826833 1901821 1314669 1052799 3351058 2641218 2987358 DIHYDROXYMANDELIC ACID 148601 138091 100808 148318 84624 163630 203393 41964 169349 93858 185379 171985 153045 123573 172812 171589 94345 103720 89076 152504 103065 190964 79768 130735 163854 833532 183338 162539 411761 146607 Dihydroxy-Valerate 15647299 29875482 28200342 24355662 21075740 1943929 2696286 2190442 8343602 5268878 52329288 6561814 5662832 13248273 7793930 12809522 12101815 8817830 9975578 3191779 15522642 12936835 13713730 16689668 11638703 5853868 2669037 5448980 9254578 5323685 Dimethachlor OXA 1961157 2226084 1621810 3336626 596341 1726916 2357554 199272 2498262 780191 2684818 1697938 2655640 1406783 3169212 2575133 3472588 1492187 1120001 1532218 884704 7199094 1910316 997706 1883048 4785604 1060513 1806451 654491 1119617 Dimethenamide ESA 4334162 4036063 4427590 80317240 10992718 1170008 1103656 34288 2066703 1393848 1349895 6096109 6296687 2351315 4371674 2243264 11229263 1750480 2753098 2772816 1868690 6344377 541539 1033357 1427884 423266 983863 5097784 212647 11936206 Dipteryxin 132436 173083 462173 444722 478259 188444 218175 240925 114916 173712 129029 449089 147919 251814 521048 113330 2909324 235355 335189 154625 280250 872833 110970 382109 120646 291564 92554 166122 326105 322079 Disaccharides ((2Methyl-Hex)-Pen) 0 14524 0 124211 16339 526866 107137 0 120764 0 38398 0 0 0 664 0 0 0 0 0 0 475697 0 74508 427685 0 0 0 0 30359 Diuron-desmethyl 5353402 10604340 3157840 8225870 3867685 1400802 1403938 737919 866177 2573365 1642329 990244 1414455 4489406 19630252 9786444 16686721 742802 2850398 1102302 1068598 6816476 17729788 857340 6506139 1110353 4625312 1864495 633956 9011174 Djenkolic Acid 6176366 2970207 348034 8026009 675200 4939858 4763950 138066 2182759 3568778 602753 2016225 4504330 1453070 1658229 2774812 204069 471302 9476 195667 326000 0 6254300 5310016 2072255 0 1737699 827378 145049 1015260 Djenkolic Acid_2 0 105563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1957 0 0 0 0 0 0 0 0 22704 0 0 0 DL-3-Aminoisobutyric acid 4653747 6529950 2141691 4863350 3687661 1669163 2378012 844074 2601576 2227531 3190209 3031500 3691840 2631534 3973172 2426832 2892448 1800954 2163464 1892417 1297174 2547985 1494430 3320384 1210708 10880600 2301789 1949754 16363015 2463452 DL-Liquiritigenin 348400 156091 1278777 137237 307962 416054 202089 0 0 81065 235036 0 32324 375633 655799 7654592 5575606 1271997 716497 14671008 249533 32605 270114 280041 188892 103948 373008 79424 82323 29367 DL-Liquiritigenin_2 100658 1321611 518740 662649 515271 1344554 446262 873764 186041 492504 598067 256511 198045 66492 613906 448521 331220 155203 602490 99914 792269 735422 74979 345115 739395 624041 383306 965787 41055 248484 Dodecyl sulfate 729503 1181909 413987 3579433 358052 486741 486294 659002 435219 253937 287118 451050 184034 634758 999798 668273 999459 354844 322027 422908 667446 960272 1194536 358333 416753 557966 405300 173551 134924 524772 D-RIBOSE 5-PHOSPHATE 1900985 715497 1379299 296272 27398 361100 150167 5855 91657 1222293 0 392291 362951 2559967 2311266 459542 1681505 79107 875623 266697 100293 142576 1408482 625994 216802 0 7513 904651 0 396691 D-RIBOSE 5-PHOSPHATE_2 2118194 1465266 2715524 2112226 1109158 3057849 4229244 411592 2443606 1030478 1985690 1041984 2321157 1946906 3081910 2078336 3658238 1473640 3399598 2603764 381835 3937819 457673 901745 2518798 716516 528627 1857405 477096 1661209 Duartin, Dimethyl Ether 6353826 3132960 4580210 3350966 1714735 3122486 1773443 199523 2416970 4655651 3214333 5501171 2473080 2302150 2586557 1693467 2594895 1068492 1282846 1384583 983470 3131881 3211878 2455583 3537348 16295862 5247594 3541967 6435886 7472104 Ecgonine 802140 11873235 239863 18561148 3027530 27814336 26140074 5749794 11656552 511085 8613302 3979401 5307406 302673 599820 9295083 2314741 3458238 408084 1868876 6240488 8606036 296481 777175 7951439 40821968 3609505 290194 2071122 2187144 Ecgonine_2 84467 2549689 557101 3551960 796678 915992 3807582 22429 662643 31382 1283167 314404 1264503 331171 1120359 625417 812067 527531 203461 458695 138694 2832935 211989 742381 1611356 1407665 869448 349277 475230 610408 Ecgonine_3 802140 11873235 1275051 18561148 3197436 27814336 26140074 5749794 11656552 590839 8613302 3975824 5307406 1498970 2645512 9292007 2314741 3458238 2091798 1827766 6240488 8606036 1702668 5061836 7951439 40823964 3501169 1422054 2071122 2187144 Enterolactone 1246310 3797130 16509479 2770504 3314634 5187889 379511 0 959364 579474 3557142 629396 480204 1349874 1541458 1442995 382306 1703045 3282932 2233165 1609995 867554 0 4989998 6751545 0 8038874 7471739 0 836100 Epiafzelechin Trimethyl Ether 5447 948443 11260 51520 43996 8243 3527 12784 8120 0 6113 0 8209 3334 719772 13811 1631208 15640 13809 671059 0 704528 878904 0 3539 10097 0 19621 16927 578533 esculetin 12398676 5828053 12619658 9284822 5397707 3471690 21365490 207567 8255012 7574080 13156125 5558378 7568252 8582991 30773850 1773850 45384964 8916636 6539139 5110038 2984775 22732054 2780686 4407552 10272362 752860 3741518 14718936 900535 19607458 ETHANOLAMINE PHOSPHATE 232755 278920 243571 134098 337394 305141 22914 3425 205544 112679 540976 404737 417723 596593 425425 29468 1303843 507723 468185 498821 786286 899953 174422 349532 298925 2057514 141710 376750 2388854 523847 ETHYL 3-INDOLEACETATE 32980 174591 164592 359089 145763 196632 319208 68815 439048 80783 611334 58487 262617 66069 232354 199430 199840 0 0 100343 85678 1388416 0 28459 282913 223656 79791 62619 0 147620 Ethyl-beta-glucuronide 1393384 535230 1459840 1489796 2194004 457829 502737 327183 1018562 1033116 663298 1621055 2753487 646191 751311 602488 3010316 1338022 1975633 2990317 1181296 749073 480177 874010 1547207 27304 387011 575177 301134 1828844 Ethyl-beta-glucuronide_2 978803 2969711 1775668 1393504 1138492 726166 719267 342337 439682 558572 837774 800578 788384 446457 500863 1135230 536506 500449 407138 415662 922710 824206 671797 1142046 1241071 323774 714746 721123 263046 440342 Ethyl-beta-glucuronide_3 245407 1117804 489057 546280 136162 2247139 4371140 541744 1781705 776874 1411045 99756 798875 128912 89541 1719205 923581 460692 212699 136139 358300 1815982 270215 332713 615207 1320 100867 97169 31260 352264 Ethyl-beta-glucuronide_4 4893234 12933823 1589709 1580247 4820787 3194117 3505194 1577186 2105970 2405644 1433548 3873972 4053720 2504649 2557385 5496184 3189735 1055013 1000851 2209412 892830 939682 3937184 5737104 1321698 565673 3223616 3966907 1384134 2462922 eudesmin 7832810 8121061 4916942 9454582 3903328 589167 4279576 154023 4158282 3604270 5508726 2711474 5461110 7036825 11791974 5381328 19723758 4143729 6897521 11037612 1889944 19654452 5913433 2554149 4041170 46442368 7000234 7087608 67609632 9526119 Everninic Acid 735707 3727088 2150924 1857625 1812416 772158 143379 9911 462700 6833 911925 253426 340410 95501 54988 476781 601105 230667 33023 0 931487 1721310 172375 961578 1028335 83048 1029274 147270 14715 449195 Famotidine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Fenoldopam 368512 617852 290445 242913 129586 65162 168715 33724 138302 98578 290428 215667 275971 222582 419613 634677 810602 287859 147861 293420 147952 844751 31481 118522 190607 384558 184531 179519 253741 355252 Fenoldopam_2 741282 1028615 1911904 1683090 814570 526472 532573 118866 101024 277845 1251193 644120 576523 502412 229395 1168518 924153 1016663 384890 663917 710033 891986 1606293 614471 1547851 1049158 681849 973628 1814037 1419212 Flavanone base + 6O 70194 6284456 135392 6363223 25596 20796 38737 0 74501 12716 102563 16531 54375 50536 2053295 1117039 3818189 21979 8395 832011 547 4586044 214105 17883 62220 0 7156 725833 0 1382814 Flavanone base + 6O_2 1536999 1707615 1063302 2900860 581063 2162754 1503668 113839 938102 389377 2086679 1077215 1863547 1142919 2101041 1866739 6155270 1724439 671057 1343470 454150 2325824 1033126 561977 1062145 5486532 881068 684295 375168 751345 Flavanone base + 6O_3 1469959 2627475 1924574 2653915 1788005 799499 1352883 332266 1239532 1532760 1997648 2288871 3254668 2632774 6210152 2043160 7231600 2836237 4163248 3199742 2719750 7297352 2954973 2233546 1393973 67331 2636642 2502948 0 1496788 fluconazole 391988 688499 622375 857645 621513 657297 610661 327760 599644 344070 920399 882610 1037557 869336 454447 838847 696986 792331 640554 693609 825846 809245 444986 758178 616573 13894486 573128 283699 11584085 581451 Fludioxonil 445962 411876 475150 626424 394959 441247 759336 303049 948402 613009 614989 501621 549566 615820 673436 400991 614593 503325 627140 627448 490091 823253 354856 356463 729727 878611 714725 644292 599324 534975 Flufenacet ESA 136645 211140 320442 324147 127283 174461 98447 0 119539 5445 83270 0 27221 2339 797899 46740 3993307 32744 15856 94619 1924 1316676 393979 41688 133995 1155943 168087 208101 3986334 674086 Flufenacet ESA_2 1749480 1571977 2541090 3951128 1421834 635900 1513438 367 1829077 284988 1320197 77967 819644 227502 270850 838417 495095 706149 451890 997676 332272 7668840 5162376 1283638 1983468 28939168 2186539 2097674 54175496 3999336 Flufenacet ESA_3 3188296 1764172 2232592 1034443 136220 1665861 1151649 110658 575342 2364545 187093 590092 791455 3096332 1671507 1236303 2095684 90316 2063994 587086 663990 672766 3302074 138438 1089924 0 389084 1233320 0 993217 Flufenamic acid 158595 61041 44639 259616 0 1116950 0 0 127912 284441 0 224050 394794 185439 363410 140898 336957 168067 1675 185082 43484 131062 133152 242012 199602 258607 86709 170261 92230 0 Flurtamone 1936945 1918931 1328754 1903533 1840951 1764435 4232419 1386626 1766910 1580968 2415156 1818718 2073109 1746923 2567332 2208994 3909208 2782747 2852762 2405276 1195036 2009129 1458774 1303657 2083625 3900162 2085141 2569889 4622302 1945389 Fragilin 0 0 158176 19175 120769 0 0 0 0 208272 142112 160899 91275 422566 512357 0 395128 287403 199335 257215 0 83083 0 121784 19699 0 116334 178543 0 32707 Fragilin_2 199976 31339 0 168916 30255 0 47596 0 0 0 0 0 0 63552 0 883201 209137 259869 0 0 0 0 161470 336264 30674 0 89651 0 0 0 FT-OH 1535757 1770966 5070840 1880593 2998317 1955064 4787242 1751486 3964762 908716 8111644 8130808 12091152 1475828 1775082 9766202 13467610 7519726 1534218 10005444 3334918 7223366 1246621 5800080 6317426 14293728 5668560 1292404 15455407 1469202 FT-OH_2 4062268 3432161 6284480 13226038 1865502 27128420 18200866 7044324 17704406 11489124 8469349 2391049 12069005 2320343 3111905 9259339 11870092 5164326 4191385 2795629 5509962 9084747 4534062 2367918 8418801 4834621 1875294 2186771 909110 3838901 FT-PFSA 2186810 3745496 1333763 4079668 807912 3176300 2081844 227233 839946 898398 700609 734459 1436512 2215674 3203959 4508630 3475569 829909 569054 964339 565637 2373706 1808273 1655662 1323742 98499 1138523 1179606 475174 840052 FT-PFSA_2 0 0 8039 31417 164977 42707 97470 527583 97746 173456 190868 79469 62408 0 0 18169 0 50042 6347 0 80892 0 0 0 0 7949372 363848 0 15653884 633992 FT-thioether 2272391 5928484 3022387 2986932 2246358 1370356 1806059 83379 2313588 781100 3680306 3431689 5670184 3971362 9545595 1258788 16871148 8140166 2224914 6018415 20860 4129935 484796 1799480 1984220 2936752 2579556 2430762 5554604 3777025 FT-thioether_2 4742509 3059323 2218492 394546 435446 1434415 1384072 188546 1488713 787335 15322406 527683 598976 1209827 524353 537642 1063525 1766467 1895332 2388476 3820384 3795394 8576872 42307600 11178571 22049964 782424 997022 47335012 891225 FT-thioether_3 26237308 36221416 10934420 35337852 5789139 30346064 16750784 2292395 8826748 7790591 5785494 6268992 9686831 12298676 14256576 28813140 15144226 2829902 2781712 3901791 3000094 9721407 10162455 10060797 5946788 3040637 4394220 3549121 1528410 3361944 FT-thioether_4 288220 0 1070371 861234 110481 0 0 7002 3983 60599 51284 1522862 907454 3194417 4216522 171424 5455700 883850 124241 1039904 21794 392759 119528 1027584 68264 12007 952684 1707820 13413 409366 FT-thioether_5 1633423 2792625 1474435 4351766 1947419 479756 1804538 21381 1644930 973836 1681784 3128732 4464202 1152896 1970622 2284574 2526809 2036338 748910 2276042 1237788 732173 3980587 1429930 363270 1154073 457836 136077 2144844 391719 FT-thioether_6 11265164 17137994 41108032 651522 273140 0 323728 0 67273 93984 55882228 12696129 12423073 588115 74020 374314 221899 158245 26624 22527 1223 3377950 231734 363511 42550144 601781 0 213738 0 267476 FT-thioether_7 557070592 753161152 314498784 739996864 183547072 638823232 422368800 96506672 272576928 251582400 190093856 210586752 315326048 360723808 413688416 674906816 463421088 134499216 144225808 187922928 136835440 327236064 310492224 308530752 205574304 113508000 177388864 168010992 75897392 136745168 FT-thioether_8 1106600 292622 350540 1556088 308670 244259 288277 0 156593 768238 264883 268263 416935 665966 1244895 171857 468212 140382 180934 216992 0 0 2259875 3729484 6439668 154572 3871484 2611313 11848 3946289 FT-thioether_9 3454093 757074 3398 1418873 67721 1510458 952279 750 669115 774477 0 106968 840553 861658 688462 1332655 122646 0 0 0 0 0 1288934 974478 229589 24946 73714 47638 0 327627 FT-thioether_10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60412 462 0 0 0 0 0 FT-thioether_11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Fumaric acid 2043784 1091361 730148 1283803 919223 633936 867753 632337 2216079 861849 2118948 1328744 1836099 1026189 1757170 583880 8987915 1799941 1226101 1082820 1175315 3692201 523584 654950 780796 540315 664059 929402 103504 2213206 Fumaric acid_2 1122701 5102580 4895505 3527766 2510833 911915 3201350 981846 2599849 1261942 2822332 2405582 5532532 7624653 9343059 3445657 12469874 3020948 3932718 2308649 593913 3504566 1771833 1153783 1357484 879897 434362 2533961 2236959 3165070 Fumaric acid_3 31629042 23461670 24838128 16794208 8863534 23287034 17002170 9842258 14003758 25203704 9534901 12618133 17104916 34620248 35319928 19539544 35264148 11675431 5057044 14910448 2046980 8236172 28320812 12436536 15018446 7155859 8005067 16848658 7530792 17768734 Gallic acid hexoside 1661060 1015673 958405 868327 482206 355709 313588 79000 55049 901455 104546 180150 655924 1209970 1270757 479576 1638982 0 953588 253067 289569 990455 2053084 205616 232491 3290 345941 470887 403001 441676 gamma-Aminobutyric acid 4653747 6529950 2141691 4863350 3687661 1669163 2378012 73860 2601576 2227531 3190209 3031500 3691840 2631534 3973172 2498324 2892448 1800954 273932 1892417 246424 2547985 1494430 3320384 1210708 10880600 2301789 1949754 16363014 2463452 gamma-Glutamylglutamine 358298 690781 402921 1694055 319899 565244 266764 38069 166433 137627 674529 349345 276004 287202 688749 775657 1355931 257460 167690 428826 333049 751606 145772 470559 237890 304136 225863 448401 77933 625296 gamma-Glutamylglutamine_2 330714 795576 672190 1480186 474077 610418 1586800 167252 1221683 349683 1146056 365310 836593 365129 1029804 783943 792014 334541 263097 522078 337682 2677329 330129 254271 740839 1068639 552798 452994 541634 502027 gamma-Glutamylleucine 0 0 0 258976 53435 35236 4720 126933 710 13598 126692 0 20911 8481 125763 182878 501500 135774 134252 43512 29978 842645 100589 12652 4352 1490455 70607 68560 1680889 78229 Gangaleoidin 0 0 0 27273 0 618914 114893 0 55173 0 0 0 0 864 187421 0 0 0 0 0 0 0 0 17042 15196 0 0 0 0 0 Geniposide (Not validated) 272296 188650 412359 464538 477934 100304 233219 28279 377414 733592 445804 401805 655969 620634 432144 150139 408312 195991 554937 720863 426152 425720 69968 307583 363734 652805 808096 903644 27594 1102346 Genistein 22635040 10681739 16691439 6818022 2308845 8756797 8850367 685489 4060512 3947670 487402 1024272 8543851 32075314 24936268 11874135 19029368 515557 5002046 1215836 1213765 5495091 24792258 995862 1572107 561399 2183585 1835303 182797 6115556 Glucobrassicin (Indol-3-ylmethylglucosinolate) 0 0 0 0 0 0 0 0 0 0 0 0 0 44805 0 0 150467 43774 0 72602 105952 234269 0 284773 0 0 0 0 0 148439 Glucocheirolin 671600 229874 197227 259840 202517 145960 350540 158941 279734 383499 342095 281834 200849 242226 360975 317638 466116 132644 345841 111580 175516 458592 211575 169080 96146 77462 77380 251278 150382 290741 Glucoibarin 0 0 0 32784 0 0 0 0 0 0 0 0 25535 0 0 23098 54953 0 0 0 40156 343210 77106 0 57011 58719 0 24106 30193 56056 Glucoiberin (3-methylsulfinylpropylglucosinolate) 469695 381535 511522 791001 333620 81350 282242 16037 274746 274748 429819 530426 773362 634632 1109528 625131 2100644 619320 406495 503396 179361 773772 30711 250484 233075 44505 271611 360300 0 424864 GLUCONIC ACID 5425646 4915039 5304481 5572061 5507514 1059018 1460075 1684730 4233129 3613746 4695711 4216282 3975122 3730728 7677287 10662739 7508104 6753564 5707062 7026181 2118909 9277645 1537166 4144977 3213784 17329390 7015854 5333956 13828357 6964129 GLUCONIC ACID_2 1404010 1662134 1930102 1695630 2104761 866338 1092891 631661 1746281 1480592 2532730 2656873 2798664 2519187 3322519 3962237 5093368 2190413 2762563 2612117 1647199 4419587 598222 1228531 1789861 404230 1891560 2109459 171731 2533695 Gluconic acid-gamma-lactone 1217338 1805780 1244312 3393964 1334039 615728 680514 355585 753160 792014 951777 802975 1293028 819117 1149382 941974 2097943 1190787 645989 368830 533652 1789271 1082538 1025612 578157 210146 915614 1068603 510979 641482 Gluconic acid-gamma-lactone_2 4055100 2352807 1451185 3605259 4709644 1562796 1319794 802745 6769013 806557 3611238 1215663 2517587 583823 4216168 1699352 47773564 3614186 2420831 3416758 6794419 8292336 2546477 1892268 3783898 974049 941164 4198838 1813930 5625348 Gluconic acid-gamma-lactone_3 4490114 14694383 12878062 26515194 30908826 8649506 3798097 2767867 1912800 13053027 1182292 4994420 22405420 5546748 10956665 1900916 10254375 2507803 20757990 6539847 1840101 15497480 7329187 2703973 6212471 1019451 7649164 27275958 2897254 3222834 Gluconic acid-gamma-lactone_4 352876 1934576 1244312 787146 316773 615728 187308 79336 222177 128878 951777 802975 369646 819117 1149382 941974 2097943 1190787 116216 103335 116058 1789271 1082538 164151 923809 433866 915614 1068603 510979 641482 Gluconic acid-gamma-lactone_5 666084 13564077 1365437 16366077 5584892 4251158 25310054 3511612 25369442 2027112 8561435 3912486 3023327 770164 1312095 1552033 13472384 10543739 2430915 3816622 27285960 3670364 4052446 3160972 10426617 275945 5679786 2618566 125594 1735495 Glucosamine-6-phosphate 698013 574481 796202 229229 411216 0 0 0 630 0 145985 482413 670271 763931 2176654 411326 6748225 1204102 183486 1998922 0 1025517 39935 796001 11301 2973 561314 1352586 797720 1285226 Glutamic acid 1702963 1079153 1303189 1285645 1025364 605565 688864 292685 898223 724922 1438071 1891064 1437987 1784838 3754641 2483821 4835688 1777699 1830596 2375588 1044935 2537048 929159 889705 1259111 485165 1072374 1393750 1266088 2678066 Glutamine 639986 760117 1383908 1508138 1836694 871660 2000661 1556447 1716248 1337878 924741 736898 1147961 838059 1008564 753183 387012 601193 699005 819763 1639052 1773190 1681756 1356920 1706028 3292670 1955473 1214023 3620630 1515072 Glu-Thr 370505 968648 1225368 1912749 778076 1424505 3150182 186810 1263035 432490 1021677 513393 1419420 804221 2350270 1212099 2054481 347865 488929 703230 450097 5436394 272357 387852 1100978 716042 768695 753352 871939 1196106 Glyceric acid 921646 865103 2054746 811639 1787558 677220 1402161 108532 920289 959792 1898319 1116780 1809224 1071189 2974934 852456 3051226 2138406 1705834 2399916 1086684 3282718 1195737 1351727 2012974 1532141 1802795 2115388 698035 2860216 GLYCINE 641814 342806 374543 0 2555 136592 165710 6179 0 286425 1565 340666 0 419624 564073 695478 1539930 223851 1572 717892 2304 897036 353107 11934 279005 2337735 174888 484250 834814 258815 GLYCINE_2 49985976 61876148 48734980 72463112 36787856 28651262 39278084 11495928 39350580 30042888 54388140 52407480 58375604 49835956 78289096 54560080 98659328 45083116 39500920 52632536 25867846 92723728 44969620 34609104 35871256 86676640 38479312 34407932 89697648 36435792 Glycitein 10242373 14212069 8686244 14077328 6570844 10926352 10442002 1236641 7459082 5791155 6338646 6480744 8398281 10337299 11146956 14599217 11945426 3923924 4879616 6709049 3476746 8463383 7592682 8894198 6793041 3781654 6057111 5577907 2039754 3800283 Glycitein_2 10267268 14255219 8704922 14113079 6574648 10924789 10382375 1653918 7459082 5791155 6336750 6468540 8371438 10329002 11142406 14530148 11933338 3916783 4883879 6713626 3480154 8479081 7584624 8894198 6776795 3775637 6041662 5571998 2034979 3789613 Glycitein_3 6392766 5199222 7646521 2054524 501970 4164329 3406568 7902 1250059 4029755 793277 1474829 2814538 7842347 9527264 1696403 13729397 481474 3845397 1530709 890075 4883160 5326574 1336094 2723188 0 496841 3305631 0 3593033 Glycitein_4 5141726 3919269 4998822 5144090 5558922 1723916 3090560 4183018 2844788 4540370 1902247 3045370 2643213 2918070 2904057 2456961 2452385 1668278 1628685 2129338 2145146 2490762 3103010 4739025 1639245 1855062 4010098 2487112 2454663 2157864 Glycitein_5 3030891 976254 2951504 1025078 3867876 1105190 3999748 3387645 4580570 3802144 1720558 5528174 5551428 4466761 4892284 1868870 1083995 1659288 5302939 5722652 4319098 1074584 2129732 2124724 3666572 1651141 2467608 1768751 413218 540375 Glycitein_6 18045 98837 0 134814 46024 74064 0 11540 0 0 89218 36940 27516 19318 309113 75288 303624 105566 121948 106764 0 3035233 44021 0 197174 774867 63195 38106 623316 82059 Glycitein_7 269473 582112 509224 584876 269650 492060 1363800 178116 1439651 330530 1634695 316075 834096 322819 598778 588299 537211 286649 342479 332176 174762 2267856 20624 146553 587688 434242 315856 328991 146365 462914 Glycitin 261581 0 0 158036 0 576145 0 0 119981 47847 318319 683802 271603 542685 966000 83126 200133 1020084 544448 1370330 572891 1096307 774137 194243 706858 0 521038 691845 0 934422 Glycitin_2 674 453031 46539 224654 122896 0 0 0 0 0 408331 0 0 0 0 0 0 0 0 0 0 106900 0 0 0 6001708 0 34079 9861648 76568 Glycolic acid 7367402 10204657 12607315 8201430 6724014 6601155 10030472 2574658 7887203 5908326 10743940 9330619 7412520 9409599 18482910 6267002 23535956 10234357 8465001 8299000 6443258 16714904 5448458 4983560 7787690 4406068 4293092 9245597 4984597 10770667 Glycolic acid_2 1763512 739613 2479208 1676611 3619237 1470566 2157750 468991 2652634 2033472 3780858 3580610 3245424 4168736 5433341 3424248 7124822 2768036 3243918 3094904 3912690 4494581 1664829 2472699 2457203 743290 2521334 2458664 1171710 4764058 Glycolic acid_3 254367 364771 364676 379038 339882 331922 336312 348675 324191 473941 531405 362123 350399 389405 766534 243749 1834516 481319 468759 573919 461533 1444493 359137 443708 611625 896198 528539 671213 1102700 1126885 Goniothalenol 84643 184597 96396 174210 145663 216906 30612 108889 24688 80823 107147 73616 85997 79523 701595 174973 2053007 167047 44523 226989 16709 981848 0 20297 161113 3570526 670270 54114 1866236 82561 Goniothalenol_2 16342 884455 642558 1408021 1015934 286239 210827 128781 0 20807 726360 105147 196442 156131 631023 356319 1615534 1075792 48096 161362 18771 800003 0 41143 123519 943400 460397 198828 10229715 40669 Griseofulvic Acid 22483 66788 43545 53173 25013 1103 0 0 0 3560 1000 49140 1005 1367 498390 11593 665001 626 0 1763 711 100043 9998 0 96337 0 187529 1541 57793 1620 Griseofulvic Acid_2 682138 361131 422782 917404 373612 726162 314530 163175 416872 501751 195542 102559 451728 132304 581777 280413 524402 122451 322297 122375 351518 85738 694615 471004 172956 57307 31890 247223 0 383523 Griseofulvin 0 0 0 186747 101993 655 0 51837 0 1591 176664 269 0 0 0 0 619680 39876 0 0 251 113168 0 7006 0 0 0 0 1238729 0 GUANINE 35328 599543 28799 95817 105944 0 9182 0 10594 0 36745 946 230529 25618 426607 34662 641693 64350 3258 190367 0 737701 960805 38905 28646 127478 19193 26419 324713 161046 GUANINE_2 290782 599543 326376 558053 105944 14589 128428 0 240866 20762 278009 178070 230529 235020 426607 277952 100805 64350 41807 190367 23969 737701 322048 38905 28646 2800173 431616 213172 1854023 161046 Guanosine 1255764 359821 1580336 515068 536566 115150 230290 143129 247138 1233194 192827 432733 447424 935007 1253928 309796 736888 204599 431574 387989 143622 568219 494619 612469 136428 64948 249653 767810 197217 697517 Guanosine cyclic monophosphate 13209907 8824312 25718234 52802436 30088058 2738993 1211628 257026 3679452 9587207 17729072 19104492 19378796 14137984 20962596 6261454 8908502 14264287 7243503 20018668 6830581 12651035 6010206 80702120 16516178 1726162 48220632 25282288 9036040 27727946 Halometasone 34553 42094 18750 94741 0 1825 22530 0 5685 3032 85165 0 0 0 51310 60813 188031 405 532 0 1771 266232 21740 0 0 464 0 25080 0 20724 Hesperetin 0 33744 29023 0 0 43828 0 0 0 35725 200394 0 0 0 49163 0 133690 0 0 0 0 0 1270 0 46748 3402808 84625 99109 457 178346 HIPPURATE 1437036 1412468 2708196 2091768 1568127 2826210 1342217 1217768 1011620 1230879 1005272 1352753 1025571 1619090 967419 1254121 791803 1174699 1057942 281643 1592178 1262152 1411073 1318253 1970460 1670969 1157786 2025137 820778 1284777 Histamine 17807 0 27612 0 0 321792 217097 0 297060 17763 0 0 100372 0 0 0 0 0 0 0 0 217988 0 0 195000 444067 0 0 84520 0 Histamine-trifluoromethyltoluide 679279 2081828 822154 372495 455363 2912233 1995133 2503273 631454 292147 1620809 405832 590417 275073 346655 419609 514360 787156 585904 209528 1222123 616039 422748 660617 1215865 3387715 564645 1392895 944910 677282 Homoarginine 632269 668784 394611 516168 415262 66788 423346 105163 355740 374126 398129 312782 397020 359441 536422 369376 546712 361520 219754 345005 314062 829367 396337 280311 211507 1752219 420801 352815 1402874 329789 Homoserine 9511295 9724943 7515260 7624970 5873576 3633008 5820124 1794917 5327978 5174278 5857405 4329330 7338810 6484603 8817002 9985314 14333884 5887884 4197616 5802454 3688678 10719758 6799126 5068530 4282816 14447370 7060400 5437249 14714596 5328658 Homovanillic acid 3046521 16574291 4011116 1306954 1167486 964289 740298 280768 651250 215710 12554340 1575714 2845483 402744 3797622 2400014 5258884 3129182 919226 2190142 7907441 7997059 982931 6396379 2129490 593570 2835816 3702299 696362 1161387 Hydroxyprogesterone 3738788 12544769 13968589 27896738 22590016 5715055 6869504 12215872 9469158 29746216 24832222 5611672 5934834 5522622 2524397 1944368 1825962 6499901 7400179 4044236 5509812 1737067 7614246 31330546 12044467 26582844 41345320 6574350 70091904 819704 Hypoxanthine 2088940 2813524 2401624 3056932 1790690 4108865 4246910 101648 2525042 1718191 2271010 1699918 3593356 1982523 3261148 2285394 2178508 1574635 507980 1439510 159768 3461330 3202624 2128916 2647565 0 524338 1289306 0 2029200 Indarubicin 22593114 8327114 23590000 11319930 3580694 10212794 6273364 855053 3274635 22358438 3181560 4009862 6955212 22093456 27946520 10635815 49260408 3705705 22254812 8010698 6674736 10278402 44816420 7786846 10386265 1062418 2969066 13620931 1592941 13396289 Indole-3-carboxylic acid 532446 1464849 1213583 2478858 1254233 5306814 1808759 487980 932693 498853 12061143 1080409 497317 184048 166966 694708 469820 300204 508871 562782 929227 148036 1712433 1266653 670795 1917066 1405506 847282 661540 450544 Indole-3-pyruvic acid 147330 4065016 5871 5941754 715557 4489032 3801802 29520 3302678 65619 2261092 804716 1323378 162229 946185 2584759 145556 920111 284646 200407 1123480 1805224 52672 572497 1913069 8759079 1233948 89210 460547 584655 Indoxyl sulfate 41321 0 0 0 14938 14239 13580 0 37450 17731 60896 16612 12789 104502 43231 0 184898 19911 51174 35741 677167 153012 505392 21928 232307 0 12392 33300 0 77116 Indoxyl sulfate_2 4399090 1881317 3627794 2638030 2358971 1736673 1247931 627362 1295618 2379850 4649353 1202613 2430231 4418767 1507529 905046 973018 713324 1082051 531573 2102683 4268228 1812334 9762007 2458075 1363297 1290871 2919268 10136010 4344980 Indoxyl sulfate_3 0 0 26471 0 294426 0 0 541 0 119814 36796 0 0 0 0 13515 129865 82589 32484 0 259076 66534 135151 146770 3064278 0 557598 388240 0 338294 INOSINE 4972786 5850438 5537090 5170990 5576804 13895553 2817992 1210155 2855754 4198867 2333355 4618644 4236748 4469751 5139818 4516022 4322754 1941325 2576362 2794265 2686200 2360912 2980030 3510641 1998032 639700 3445512 3793742 752821 2996784 IRIGENIN 472945 12352738 5749947 1494272 2259178 1732610 191121 126432 126144 65049 2839536 82303 735728 45864 356174 2323560 1503616 241876 42997 1175 613239 2774472 2039 76800 2029582 10814 2144031 2518494 171454 138824 IRIGENIN_2 118062 0 15387 359841 0 1434837 1379390 850741 1106878 935451 880423 42305 1389196 164417 40515 0 0 582060 63710 0 36007 1127415 25842 0 1234782 978533 93350 176165 15766 390304 Irisxanthone 0 0 0 21844 0 52857 66425 0 0 0 54994 0 0 19380 0 0 0 0 0 0 0 23397 0 0 0 49860 347410 21882 0 375300 Isobutyric acid 10088660 22143842 18209414 19175904 7170644 12563206 7394812 2091256 4678776 4836350 4864970 4281190 4868344 5855792 8767657 10075119 22550288 5208272 3918090 5920712 8804942 14118503 4879318 3707322 11550709 2198130 7335138 8311110 6011998 5677572 Isorhamnetin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188543 0 369740 74911 1247 0 2064 75506 8576 0 0 0 902 240472 3056 146217 Isorhynchophylline 570076 887737 441193 324516 641619 2079563 1833319 2523603 1056011 654789 984787 486912 533156 506178 506171 335979 268051 2673863 575775 159060 818077 592759 274309 503566 2521865 2745514 1744143 485634 545860 718460 Kanakugiol 904506 16353593 19977036 26750680 1579339 1360502 42873 0 48445 67783 4132730 867864 710342 1612838 16744400 2332832 2253293 164268 1525737 1963536 166599 5107888 4339235 869310 1260243 770523 482318 1523507 4885938 1510664 KOBUSONE 335712 803003 590645 999249 883203 1087856 1183969 1517272 1243368 1266399 960678 1180643 749202 649684 456941 400505 203970 694456 1079708 402636 41495 106062 142235 890060 94411 739714 201033 743262 698817 1236597 KUHLMANNIN 1138565 382918 890351 430577 96674 419122 133321 0 0 102796 49823 19383 363588 1341476 2511718 106029 2369662 47491 195708 117196 24276 571126 586867 283992 34218 0 94471 296753 0 212349 L-2-Aminoadipic acid 719443 1139907 765279 1027560 830802 647364 623590 619929 883208 1032182 833331 906363 1189216 711411 946160 667581 801515 1227155 374366 777923 468434 1170702 1871384 601476 612818 13248701 409496 323692 9238100 557080 L-2-Aminoadipic acid_2 459107 1282781 351436 690263 419219 264534 359355 176898 229357 253680 483153 376414 402816 784062 1170058 906889 339443 342911 289603 891415 459543 2256277 298464 236683 203891 7145008 1476100 461520 2870949 871700 L-5-Oxoproline 7776806 4721450 5714861 6509262 5125903 4908232 6464088 5876274 4858073 4859748 5848041 5146408 5752946 5102147 4779540 5635955 1112238 6171768 4833102 4139771 3679083 6369212 5033582 4454910 5240168 6771222 4388300 6378502 9325964 5244108 Lactitol 0 20654 0 27054 34198 0 651 0 0 14840 0 0 0 0 0 0 0 0 0 0 0 65252 0 0 0 108489 0 0 256 0 Lagochilin 4667682 2895289 1570125 1487439 2848630 2018562 2545412 3794058 3114448 3326943 3850453 2738318 1661883 1199737 910713 755638 988327 1618798 3349710 972134 3206339 1612485 1036282 2358954 2082357 12005529 2705315 3513792 10373011 10918161 Lapachol 286751 576349 464176 1529816 155642 1227405 238079 0 751133 358433 752156 180228 1058977 574348 1447571 449490 1579578 0 0 451954 0 1779364 337371 354573 201408 1321911 187938 158103 1295820 0 L-Cysteine Sulfinic acid 1575210 2530984 7263116 2912434 3052879 779600 978207 0 532189 989538 3685406 1379874 3276789 4072455 100136816 930253 152824496 10045535 1693425 6762422 581882 99469616 8554558 1674942 5689926 931293 2296940 11421981 2769624 10660667 L-Cysteine Sulfinic acid_2 31201056 17362168 60412556 28407108 43874880 30458530 20975966 444696 31378552 34571556 56123256 43373760 46890776 58365156 96268256 16193057 34378400 90369832 51621540 64509028 13426896 134605232 69188328 51782200 78782912 27718406 62244920 108324464 26736622 79900384 L-Cysteine Sulfinic acid_3 4568236 17362168 60412556 28407108 5970620 2196984 2308465 5340 2974469 2045726 13163306 4707846 6354060 9905662 96268264 2270042 112517392 15460827 6165630 64508528 994495 134605232 69188336 5547567 14465722 4312501 8605263 108323024 26736620 79900384 Letrozol 29390050 46031116 39299092 48993476 36822756 5530868 17915160 5063067 16438323 22047512 14854747 13658030 17630802 17393092 41156992 15330408 77630792 10843468 8738953 15953138 7770941 68197352 21968852 18173786 13440238 19980810 26326962 18515882 20157958 20127524 LEVODOPA 1504769 1050515 1266324 1235183 1165622 757972 874341 320349 1474899 1583300 1589375 2332404 1778855 1939926 1568354 2252766 2188488 1480903 2281481 2102151 1698739 1193626 1389783 1337864 1125071 6055580 2113542 1685372 4762248 1115158 LEVODOPA_2 1502384 1050515 1266324 1235183 1165622 757972 874341 1521511 1474899 1583300 1590513 2332404 1778855 1939926 1568354 2252766 2188488 1510294 2281481 2015275 1698739 1193626 1389782 1337864 1125071 6055580 2112315 1661977 4772508 1115158 Linezolide 0 914 0 0 0 0 0 0 0 0 0 0 854 0 13097 0 242280 0 0 0 0 175547 0 26105 0 0 677 0 0 29817 Linezolide_2 78668 117919 147718 139473 132837 256972 167748 0 526 18099 127772 51271 108144 101272 234102 0 659751 45466 641 688 197794 606363 702872 50086 54050 267981 23819 180045 195481 235714 Linoleic acid 40571500 26783536 52605432 30000640 68788416 6652428 11696211 22289890 25049494 52315776 63928284 23878236 20865200 25311096 15523744 11620935 14621566 28777424 25129186 19847302 68942752 22197004 15599228 48698196 44732052 166398512 56258904 45841096 127633304 29670884 Linoleic acid_2 1111624 1664556 2360740 4455446 1806023 719101 893334 3766212 939709 1403336 1143241 121401 1931028 767118 677035 217324 352508 3043898 1714492 812576 3841637 563431 439623 1018743 2798946 1717149 7135360 1241923 3160242 2178212 Lipoic acid 103206 243794 216399 580467 266264 4683332 2573150 82553 1706302 856542 613689 2119860 354064 228178 258867 316841 1064654 348100 1230834 162059 227083 268484 99293 898193 1429574 115823 213480 134391 40249 29027 Lipoic acid_2 2010233 3794836 2026540 1626576 2350388 1214607 2563489 567450 670346 1022061 4618689 2258311 3367472 2396444 3817923 4612735 3073976 2790272 3024386 2818812 1866985 2201666 191953 857786 2202028 537291 3612192 1493394 2140568 2578360 Lipoic acid_3 1588095 1113041 86397 2076726 414827 1133675 1104485 422316 958980 151497 270395 643374 1158219 377708 85297 988100 105263 135782 255547 34748 394325 12564 262792 1092052 373929 686862 381360 297646 0 761617 Lipoic acid_4 6957981 4316781 501442 6019392 910969 3635608 5114293 149553 1967692 3414173 496419 2354523 3381050 2060984 1692926 3144369 1689560 381984 539509 351421 45776 782630 7784648 4287444 1100846 251856 861695 1164216 379759 1607860 Lipoic acid_5 1194986 3094231 556055 2428034 1081700 3045807 2739775 530846 1740618 931226 1236088 934456 1742839 772659 871705 1531310 1180177 1050147 724145 675908 984412 1595911 2818606 128833 1281446 319667 625768 727457 381633 757195 LL-2,6-DIAMINOHEPTANEDIOATE 2741684 3607772 2453398 3487292 2777533 2279207 2743986 1517308 2202856 1546731 3874130 3108872 3202899 2553473 3608664 4344458 4467304 2914265 2777383 3406212 2321499 3885684 2054595 2351495 2288883 4874887 2185772 2665405 6366686 2855609 L-LYSINE 95449656 111359896 69617616 128888224 58775152 76532320 93435680 20942008 132699240 57511572 99372696 70593040 98725000 65844668 121637576 107936456 206732416 92005384 66447436 95656776 57241548 272390432 83775960 52508560 73267208 846069952 78013064 67187432 623509568 79883584 L-Norvaline 12613298 19242736 12369958 19835510 9576796 2675588 8433854 1491718 7190966 2294566 18730664 7943748 11660714 10607102 25181490 16243222 3662960 13659558 6485966 16392186 2275218 28645196 24941116 7921942 13289066 62405592 12793016 12828165 47742588 14762226 L-Norvaline_2 3635915 1355321 8710846 6382795 5512637 757157 762061 4018387 2012593 4373580 4114172 3157796 5842778 6483180 4389706 6943602 5849646 5085958 2284620 6813566 2200025 9093772 4921558 1329073 5171637 16308887 4292394 1835367 17472432 3628842 L-Norvaline_3 4072000 5143453 8710846 5033252 3548383 4084211 3647985 4018387 5107078 3273629 3293696 9556582 5842778 6483180 4389706 2779841 5849647 5884226 6851946 6813566 6230496 9093772 6289988 5558029 12018308 16308887 11324946 6581890 17472432 12580234 L-Norvaline_4 3956413 8007204 992704 3196548 2042964 3925484 8439712 3499564 1651690 1534990 3026080 3503055 2965363 2505716 11058411 3018050 13304157 9326079 2567229 2685516 4954798 10039158 8030072 3185778 2835037 19336570 4001010 3180928 5713507 10636211 Loganin 90799 48153 83883 123117 118956 0 51929 0 34901 48243 40117 0 45790 78916 101744 0 325114 0 0 38549 0 0 0 63506 0 185348 55331 82962 89139 39302 maesopsin 80874 130771 14631 326303 156318 2821 335 0 0 23010 153153 137432 101368 88372 0 165359 167065 80288 61703 80798 166 17100 0 363458 7093 459439 120208 0 684801 0 Malate 1747255 388443 849453 650942 503314 524267 1341635 991049 1141401 1740501 591788 1605557 2108007 1192827 697847 910524 110816 186137 271025 492508 358029 139741 1060850 3964189 1115108 50488 2289451 1080611 347 1064238 Maleamic acid 2368394 496275 4692804 1527457 4095830 376000 863856 116514 771511 1167608 2610871 748565 3728172 5561114 7416344 276440 9203506 7341206 992074 6040936 152912 5095932 2083984 6510793 4795998 290190 5319461 2965494 5514328 10555381 Maleamic acid_2 598896 702547 468549 1245886 419965 306575 379362 251495 338919 295880 1100356 1209927 916019 966655 1859141 1224975 2241753 973427 645074 827496 419503 1313147 591678 399737 419156 2643942 954400 722493 1883449 737114 Maleamic acid_3 4438927 4134509 2360221 3100738 2356657 1564738 2768842 1041403 2914289 1900884 3196438 3224856 4038495 2869909 4552114 4492035 8185143 3239468 1988012 2830610 2105138 7224970 2007229 1987709 2090351 8083217 2540251 3070253 2366391 2442988 Maleic acid 36153092 63939704 37109772 55411392 31221622 23552864 39417300 2755490 42406676 23998396 40504328 29114672 19726470 27905960 42757068 41529312 19826202 29799336 29169022 41237528 9656132 61073964 2813864 26871414 30543118 5560475 25591920 27805890 7538016 33827868 Malic acid 7449072 5625128 8583238 5545097 5901224 4638602 5480174 261869 2296097 4314634 4239138 8086108 5890428 6461603 6757016 6051547 1635021 7458881 5254071 4798990 3434030 4699310 4928592 3708632 2810464 3410760 1458121 3306623 3924760 2390266 Malonic acid 8156210 14906988 32382348 10211491 21242402 8756310 11774121 1924598 4907232 5594160 7726474 5292957 5853619 7070274 20910790 7885757 43543912 7074800 5523478 6129048 3293583 14683230 10199664 6926206 6174369 7707646 4636920 5643884 16084284 5593704 Malonic acid_2 3243496 6053740 13246928 6380892 14038856 1302816 5801682 112718 6096105 4634250 17017944 9374277 8070158 7191066 10622864 3090468 28953994 24235252 18140344 3250700 1220276 24153714 5857986 8147196 9254190 7433726 14579733 30488434 13846778 33736016 Malonic acid_3 7228159 10025622 3779758 6244088 2077318 16377052 8691925 2713452 5568960 4585411 2615281 7718230 10649236 6585818 17475130 4934419 7748504 2753248 2761882 2734670 5316575 6061897 3262138 4107255 7488032 998303 1778881 4136520 1581078 3979165 maltotriose 55859 152423 74698 269460 96291 506910 6003252 256378 622756 235126 530749 58922 439179 59109 216905 327978 770600 247701 61128 77444 206841 1048826 141972 33161 879134 55294 10866 101787 32115 474651 Mannitol 2163647 2074663 1514744 5494816 2130397 1700432 1183044 400492 1531622 1495576 1415097 1694856 2254647 2127734 2661126 2398127 3211434 1500550 1607314 1600834 1744556 2535641 1928176 1963954 1731534 2026321 2030080 1536284 4581224 1664378 Mannose 21449186 4863256 7543631 21930858 2811940 113571416 112765768 4297086 70362392 40466788 47376364 10787169 40051960 11725037 3965290 48137168 2701630 24429882 3526090 3901056 17843744 8409506 7047130 4243752 14990391 43133916 5673400 2672931 2544512 6050968 MCPB 370874 693040 194879 508247 547347 133537 465501 333097 382077 647095 798947 355241 673674 367439 347858 382038 465718 398143 436264 572857 89865 316009 54470 185841 38752 14449573 3193883 1101890 15258315 4408842 Medicagenic acid 1093494 2437038 2804031 1384387 2717481 936606 124587 0 326788 527056 1992788 117861 161592 757850 562800 328296 301307 161609 494019 285717 780932 985959 0 856896 703502 0 1587502 1726826 0 1007720 MEF-Glu 8317 133153 16075 39832 11699 0 1549 0 0 580 0 1275 1214 4794 285530 0 1194946 6927 0 30330 0 1196 18060 3315 762 423197 0 16038 3126476 6848 Metazachlor OXA 3903 21891 0 175993 0 117041 216092 0 195497 4448 215291 0 44236 61467 157631 34953 0 75923 0 0 616708 222964 0 61837 101578 0 32583 91465 0 623693 Methionine 603981 14984583 1175827 2116966 397989 40754 323622 16776 334078 47102 1138048 241197 651520 388074 13287713 773461 16475327 766954 160607 1271776 149520 20754492 22481168 175417 457438 5431639 697039 640847 5261538 8063651 Methionine_2 9963064 14984583 8171582 15464781 5116200 714768 7542459 16776 6645627 920447 7321700 4676429 8003091 5703723 13287713 7812998 3241856 5945722 2606091 6893340 696235 6081756 6778136 4803672 6118202 87901632 8734756 6551692 59338204 8063652 Methoxybenzenediol + O-Hex 7663226 10214783 4232478 2765402 1402890 3931088 1438622 6278584 978320 1294215 378204 5279230 1296307 1210242 1247168 382918 7506171 230960 517457 1371712 1020320 1747227 7156490 3201955 376876 214980 723004 4669418 197481 945261 methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate 238632 994656 156260 1685036 1763503 47518 59809 34143 664894 342680 986733 1028057 1385110 618136 247040 781243 963339 750502 584965 619771 59859 262675 183852 1582950 133055 3514039 1978714 228392 6770446 303750 methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate_2 1384836 783870 42621 2817818 161268 1561980 1374078 4347 302169 242055 20819 357538 1077155 262608 253712 1426703 693925 249512 65092 707 39517 0 2201020 50891 675818 133932 239579 122282 209117 183071 methyl (2R)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]-2-hydroxyacetate 159524 1112813 1278272 414001 849106 86836 171770 67589 80238 143575 1843771 70541 306946 287716 394131 112810 560795 263430 176760 115798 402156 655324 63464 466525 1035251 457492 191593 1735184 1002641 187867 methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate 162890 2145162 515699 87861 229623 615912 241409 8248 282252 243780 229194 166973 158436 270086 11920 460742 2146722 186876 371461 169598 292884 150580 56940 131727 235071 0 192949 296075 0 117617 methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate_2 894809 263745 802823 27244 16664 164973 42063 944 103554 34850 613286 74843 53194 528922 1482169 161937 1886701 727927 53981 120467 1249764 3367310 970647 578838 42202 917515 63227 82780 3964510 1361939 methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate 20803268 3167563 5441130 6676024 985591 24874210 30641322 337488 12123946 8618893 2126723 2892916 9084162 8900618 9962886 11148875 12710750 1666998 6977508 3386820 425721 12444276 2096722 561011 4458588 0 262108 4056218 0 11739800 methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate_2 278411 33979 1847 17438 65345 241064 1028445 16593 1760997 103792 184843 343882 801098 255904 294939 254067 747759 69433 12301 218798 22337 236722 70447 46674 233813 0 12590 2919 0 41199 methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate 630854 1674437 751340 3983435 370308 2091 5235 0 0 0 531942 0 323996 243363 211354 18710 231159 5959 3717 109515 0 1712184 89705 104061 734078 354143 349398 83366 1102704 411038 methyl dichloroasterrate 2077982 257309 825996 761300 32560 1825996 2845166 73373 1815352 1337476 141788 253086 1085257 843241 986414 1262296 1815822 78755 156557 334277 179493 1367785 451982 55205 417461 0 0 586285 1615 832119 Methyl-3-[(2-nitrobenzoyl)amino]benzoate 276306 295632 135922 255356 150148 0 159950 46915 254582 165081 379928 555961 823958 559897 805180 437297 2268898 742090 916864 652021 395756 701211 355722 363956 116007 5952229 378042 547142 4833664 579045 Methyl-beta-galactopyranoside 647082 240155 192158 685253 207017 1428586 724434 295277 434808 375335 378326 153938 115233 943346 267473 720621 354179 860194 534824 221119 694446 345145 544779 818478 636152 14450933 960812 381451 31821582 1246548 Methyl-beta-galactopyranoside_2 1153862 2272203 1194457 1823382 1402917 719674 1032842 396108 648194 841431 996028 1002196 520376 1010063 755525 1482837 2339473 1253393 1062820 787314 894574 1508218 580395 1889694 852867 41550516 2119566 1300492 67061760 1858230 Methylxanthoxylin 1349945 911108 694556 1436986 175675 2590398 2218108 5766 2192782 1373393 369224 92850 916266 492309 807348 244844 525833 147103 162094 343603 200755 1578221 185998 3543 869666 8041 13126 390355 0 473375 Metsulfuron-methyl 247546 7168878 258507 2175066 552051 76346 107194 0 0 19164 108748 137941 575889 25639 719007 473119 616511 99460 0 33854 0 636225 24235 151562 58619 0 269351 217933 0 19990 Milrinone 430548 1713909 3959518 1626352 2029761 799362 2168036 13852 516212 264343 1441482 1051516 2145573 2773018 6917036 2284111 10018023 3217781 1439892 1952688 364412 7236274 2865860 1205594 2217024 1315564 1460675 2956202 778222 3102580 MMV006239 247840 733325 271233 2581859 870183 6443192 1939768 354449 3132160 276061 3508480 1371544 2985309 326858 648607 658233 755521 1645225 183865 1515312 431366 3017282 33464 787834 3001313 437464 862320 135911 86270 11223 MMV020321 449599 819636 455155 479545 282814 234124 494643 83985 702937 358344 504278 336796 429626 386542 474084 539123 596439 400639 350596 431319 224130 1003211 203547 183608 299169 1541552 420936 357657 236894 297021 MMV202458 1010076 1802083 456200 453085 327490 119345 210574 11834 294563 180101 430762 269729 391901 283252 625923 914573 1080549 535981 301036 444090 265043 1223101 30030 302610 214258 1035708 218221 316857 986800 378002 MMV202458_2 42998 367543 93343 77959 82431 0 0 5132 14974 14805 77460 33995 0 56078 191865 302097 420524 84471 157786 158194 41933 381460 23001 13856 44540 723956 66471 0 220588 71956 MMV676431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107930 0 0 0 0 0 42382 809 36247 372209 0 31607 0 0 14142 MMV676431_2 1373527 175344 147593 4742 69088 377162 369658 33550 86436 164267 31463 355355 161697 129554 61308 230167 145937 228535 243654 82107 228039 39036 737525 26600 42633 158628 28809 39667 242170 7384 MMV688330 20211022 26096846 12955724 12126739 10129206 10714562 9095512 229108 5320036 6691684 2102418 12979652 9798344 7924679 10927764 2531692 27061050 708615 2748085 12457974 4102172 6880348 17908146 9558079 2714792 1814959 5957991 12019853 1722180 6959752 Mucic acid 14019741 3211226 4896373 4777904 643544 539961 1850968 29975 910843 4453865 478092 1648406 2553756 8215438 8439888 3163812 3875816 387932 1574974 1104874 0 49480 6718124 2648656 380595 0 759981 2192167 0 1586948 Mucic acid_2 4894724 1832475 1282613 1270288 14348336 1356778 953759 633755 3482611 4130572 1231241 6497526 6730480 9086596 3692525 2596996 6687000 3092878 1854406 1910465 3140582 3210408 488302 8975244 1559245 644879 4582587 6953502 3575630 8952056 m-Xylene-4-sulfonic acid 2080358 6803660 2829491 4316642 1704285 2572468 2076654 120315 678266 582119 2810288 1547382 2211983 2169406 3041878 2814661 8399997 4318115 1385334 3133508 5189220 7169680 6893912 774844 3182364 1295030 642073 1328161 3822800 460285 Mycophenolic acid 66750 0 73258 0 0 0 0 0 0 0 0 0 0 68694 181701 0 90227 55831 0 25069 0 0 0 41379 0 56468 50285 128554 66115 85823 N-(2,5-dioxocyclopentyl)acetamide 173030 251297 905176 3836412 71108 19350 140286 0 190286 13076 430297 103338 226773 252562 631406 365522 2996478 124169 35993 200467 2466 2092966 1515211 136675 534449 2346225 378783 313232 5362333 284473 N-(2,5-dioxocyclopentyl)acetamide_2 45752 118669 0 0 45734 0 0 0 45753 0 0 0 0 0 38070 0 146596 67011 0 0 0 2162 3420 0 0 0 0 33536 39873 3617 N-(2-Furoyl)glycine 29938 6123 602324 534542 487535 93829 225553 92668 280653 766028 105333 22259 91853 40592 62109 45001 21939 97918 30988 110921 15139 80095 3755 33848 84871 40704 179810 1020 52816 22121 N-(2-Furoyl)glycine_2 21890768 23444544 19753194 32166354 17114338 7534404 12315926 3439402 11649836 13180264 13048237 24388956 21253824 23199430 33335100 23765258 42084724 16665089 17678260 22388646 12708547 23103784 19530328 17021356 9505908 6259208 17426492 18670216 1143187 16208421 N2,N2-Dimethylguanosine 470136 253498 204734 298407 275432 86108 158300 2475182 114161 151221 139996 135711 81843 68038 68440 204486 213478 73427 119954 140953 126802 92864 320780 186405 62831 97706 167959 44388 129006 80736 N-2-Fluorenylacetamide 1687 30062 1310 37239 0 0 0 0 1154 0 1403 0 1775 0 1060343 1004 1176814 1195 0 1662 0 777398 0 3917 0 0 0 0 0 0 N-2-Hydroxycyclopentyladenosine 408413 511758 545890 408536 233604 766675 624730 59706 160404 203036 472662 284546 625061 315389 699354 132697 404485 246370 229211 304377 199336 818326 466205 149333 304416 783055 328546 415433 2890684 505214 N6-(DELTA2-ISOPENTENYL)-ADENINE 276441 1277943 1587823 1562139 1324990 528543 577169 231263 178795 145730 1399946 244377 1883773 1042351 2321408 1100872 2785402 1331012 852078 1207103 324427 8939808 1984434 1399857 1505721 11152523 1903011 1382094 8117961 635451 N6-(DELTA2-ISOPENTENYL)-ADENINE_2 207389 3180762 244356 3497892 1594300 563186 1638218 95018 817118 212723 3161081 1446794 1907763 133522 603096 786096 337396 3415532 326947 2351507 806 2762317 0 1756060 1530816 41832072 3877398 164650 5724180 164359 N6-(DELTA2-ISOPENTENYL)-ADENINE_3 226458 992603 312573 522310 769634 1292336 792626 517671 597222 381350 1089652 845920 1081052 807217 1033433 1173588 1147160 821034 1043200 658298 1102602 4535741 1288153 540364 792480 13185021 1175041 365713 5037538 516885 N6-(DELTA2-ISOPENTENYL)-ADENINE_4 240180 377861 187368 297797 343400 513858 577169 8774 602302 225256 399185 1429688 1883773 1042351 579688 1100872 471666 1331012 1076422 1207103 530183 2141802 1984434 1399857 392804 11152524 1903011 164541 2219311 101725 N-Acetyl Mesalazine 715877 27581 875186 591809 551384 136359 196261 5467 720334 141354 1580144 360081 724007 722194 2626640 0 2893820 621974 385294 1803340 38571 2178372 45794 304982 1104050 1040842 1370553 2190440 3071681 2267578 N-Acetyl Mesalazine_2 141469 40535 213620 47296 78334 120422 22786 214494 238438 1588887 147099 1464438 394758 1079966 491560 38812 629392 1868209 1796904 319367 954013 150392 0 1163930 169042 93227 1370553 350516 358520 332342 N-Acetyl Mesalazine_3 1113992 198563 2670410 412936 565764 531876 0 28141 599511 1272328 1121914 1725960 1693122 6468443 5782598 285358 5041926 3298924 2097175 2668990 197556 1939578 0 1340237 1002382 0 716159 2564814 511971 2594973 N-Acetylaspartic acid 111550 74645792 2704417 4582367 2749178 12169 810466 74756 132088 61918 714130 71910 1140389 579217 62274016 1407243 98901776 1744970 251361 1425887 45210 57549088 71716400 42475 965377 1655577 201434 1916864 6913969 5931174 N-Acetylaspartylglutamic acid 658983 2927470 1234385 7860448 4646243 802252 2383627 69217 814288 318534 4623810 550291 2389633 1366631 2697521 1921198 3039017 718526 375840 2157776 418888 7744506 4676567 2441928 2806418 2900892 2842720 2576458 7392901 3198846 N-Acetylglucosamine 9610682 7629804 5914448 9111625 5336584 7068981 5780634 2437900 4980320 6876208 6262571 8526166 8745445 11226627 14292209 10325768 1687520 8421506 11880390 16378637 7622381 9694918 11433995 7224896 6426679 17929894 11999682 10498276 17338774 10412221 N-Acetylmuramic Acid 55568624 8228982 3785545 44204336 4090724 1919373 1783913 0 4525984 2170400 1847073 22696380 35582732 18850196 22069314 11487526 6009948 2815386 1007960 1701776 2574 0 12044159 63909204 4025650 0 9691095 9675840 0 7752937 N-Acetylmuramic Acid_2 55568624 8228982 3785545 44204336 4090725 1915656 1783913 0 4527002 17795048 1847073 22696380 35581676 18850196 22067726 11487526 6009948 2815386 1007960 1701776 19995 0 12044159 63912104 4021927 0 9692245 9675055 0 7749596 N-ACETYLNEURAMINATE 77582 259709 43864 60846 39552 21394 99338 0 61044 103499 36985 33387 60367 32478 473669 50416 3855467 27794 116800 87199 30930 1572997 82497 55172 85157 41438 94204 177244 361818 304203 N-Acetylneuraminic acid 1688909 1896806 1619577 2844567 1308425 945501 734970 541436 821922 1394011 674857 1258807 939591 1330743 2175226 1133386 1388021 416946 552637 717795 505370 1370358 1314427 1030040 455766 747904 897709 664408 914165 281147 N-acetyl-O-methyltyrosine 340248 507329 321180 842342 370177 1388091 361448 77836 299591 24991 661065 949799 1155764 722318 736849 295618 975648 406856 481019 518228 19603 3986330 1054517 778765 803026 11300257 856768 399276 8021186 434811 Naringenin 14293623 15286961 15055931 14844571 5491442 5062842 5186299 6414346 5545384 7725336 10624727 5310956 4018226 5976515 4888336 5765066 20248944 5451296 10830057 14879978 10516383 11735978 15286328 11030424 3559042 3178591 5290418 16348616 9648062 12059982 naringenin 47667 26733 93498 120968 39605 1113933 511972 455180 716584 326822 302274 108779 418655 147982 44520 48927 46662 192466 133612 116689 80258 411664 4632 43072 734279 486907 4867 46528 61283 79966 NCGC00017248-12!2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione 1993382 2439188 3334333 2563685 2257473 1141051 1258804 955596 2618950 1903489 3365778 3784338 3615024 3579786 5179462 3942322 4982755 3023880 3412321 3577269 2284560 4052146 1962715 1766991 2927598 1232482 2593914 2328734 1172837 2734981 NCGC00094874-06!7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 247663 744044 1106460 2256271 402862 216251 0 0 193759 24526 512840 0 62408 233028 320254 461856 1366181 550823 121908 41979 44066 912540 46700 534605 733529 0 883651 851958 4135 191410 NCGC00169010-02_C18H18O9_Naphtho[2,3-c]furan-1(3H)-one, 8-(beta-D-glucopyranosyloxy)-9-hydroxy- 371638 0 111111 174980 152829 834163 2224253 447535 809442 430784 387346 0 419929 218426 214175 664259 1114540 449519 203757 7579 86790 822566 196963 36080 234640 0 661 107918 343575 240022 NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl- 611542 1117108 633099 869484 220029 0 35299 0 0 0 541800 0 247151 355876 1831968 367417 2965672 322247 231896 893927 0 3142606 385651 681 567218 889047 232023 1324135 2511310 1767435 NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl-_2 0 0 0 0 0 10665 0 6527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54562 0 0 0 0 0 0 NCGC00169146-02!2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol 390514 352294 313987 352587 258050 138145 334644 36988 255320 262457 209472 149014 466585 176884 234480 268853 546142 328293 198447 303871 203638 307963 209097 228109 180581 525339 233921 263429 393320 367976 NCGC00169773-02_C20H28O10_4-Vinylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside 46183 71892 0 73782 231815 72376 201533 50462 111725 50327 61993 91034 82811 91426 47150 209968 1365809 655564 78231 199410 31543 155216 20712 90049 87904 430897 121724 135568 437000 92715 NCGC00179845-03!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 251 9267 206525 558650 21016 2409624 4834664 679471 1688536 585356 642365 86499 907500 713 66169 930557 696696 829557 132250 216322 289459 1564645 286172 228830 579714 102958 1293 90407 574395 320038 NCGC00180305-02! 6336 68173 292974 279269 46254 0 10698 0 0 0 8374 623 7351 0 27436 4514 0 0 0 12459 0 6065 0 2602 27994 0 20927 1436 0 1282 NCGC00180305-02!_2 1178721 865028 12496551 11504155 4169946 821470 2691248 0 361734 430451 419240 385354 579390 1842 348292 660632 14892 20298 6086 513759 32625 520408 14157 1973142 238959 10359 2193904 609940 6554 156465 NCGC00180625-03!3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 35825 0 0 314289 71767 0 0 0 11539 0 185516 50370 12472 0 0 0 0 36420 10269 0 54584 185753 74954 109632 86642 20593 134971 12822 116342 21851 NCGC00180648-02!(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid 666265 963461 429991 5967740 5037153 811528 1942608 1332368 3348255 2311935 1618146 3511543 2041046 446615 460404 1778857 232091 1046863 1974370 1185760 3452071 1279491 706067 617775 1472219 494976 10917276 1116839 1233992 658181 NCGC00180856-03!5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one 0 0 0 0 0 0 137691 0 0 0 0 0 0 110271 95457 0 474096 0 0 0 0 220609 98401 0 0 448735 0 0 0 0 NCGC00347404-02_C15H20O8_4-Acetyl-3-hydroxy-5-methylphenyl beta-D-glucopyranoside 59344 1772157 2266498 2203425 397417 23257 0 0 639 0 334589 0 33237 0 36988 119225 1209093 0 0 0 0 396740 0 718446 524006 0 308392 705691 0 39477 NCGC00380168-01!3-[2-(2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-6-methylphenoxy]-5-methylbenzene-1,2-diol 38918 663808 26332 790713 28815 0 4143 0 0 0 28752 0 31256 19100 799933 38843 1129443 15851 0 29420 0 887517 734064 0 4148 49524 6921 6160 61482 411535 NCGC00380242-01_C30H42O9_Card-20(22)-enolide, 1,3-bis(acetyloxy)-14,15-epoxy-7,21-dihydroxy-4,4,8-trimethyl-, (1alpha,3alpha,7alpha,9xi,13alpha,15beta,17alpha)- 109355 204433 76399 201375 116887 0 0 0 0 832 77678 83458 69013 0 170107 33340 386240 49968 0 53591 0 212775 205141 77223 0 454992 96149 67589 272335 177374 NCGC00380243-01! 1517992 3171613 16869710 20167988 7333136 336647 1568050 0 489115 1085992 1250916 473972 658932 366875 1902679 2386364 43617 65315 128219 1884411 13165 1287818 0 3064198 657664 647915 6770606 2259850 1090289 1357554 NCGC00380394-01!methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate 3361600 5594602 4024108 14656020 4822767 73664 1646004 61 803776 11798 7317620 46758 2040185 107882 5169537 1947219 3239548 2037918 50893 2785692 1728 6749858 2970485 439403 4347979 324335 3685132 2878059 714353 5806732 NCGC00380394-01!methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate_2 3397690 5594602 4024108 14656020 4822767 3124613 1646004 479306 803776 447872 7317620 956461 2040185 1262190 5169537 1950131 806660 2037918 543914 2785692 55581 6742350 2970485 7115866 4347979 324335 3685132 2158060 714353 5816046 NCGC00380526-01_C22H30O6_1-Naphthalenecarboxylic acid, 3-(acetyloxy)-5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-8a-(hydroxymethyl)-5,6-dimethyl- 0 0 0 0 0 93241 64937 0 94343 0 0 0 38043 0 0 0 0 0 0 0 0 96295 0 0 56191 102504 0 0 0 21058 NCGC00380546-01_C35H54O14_ 44567 48752 40119 45305 16648 0 7550 3489 10500 38424 20039 52744 17392 0 53970 28893 38352 10416 14219 7784 0 34556 8605 0 0 0 6273 26424 0 0 NCGC00380550-01_C24H40O5_4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid 1071697 2382168 1591063 1278982 1193790 985994 759164 0 571561 736412 1002195 469524 644542 820245 917412 534064 238186 410285 875080 711555 521931 1094493 530967 1488774 580693 786944 1261320 1099794 1065790 679839 NCGC00380558-01_C19H24O7_2-Propenoic acid, 2-methyl-, (3aR,4S,6R,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-6,9-dihydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester 70762 1509062 1082209 1821494 1304747 0 49440 0 0 0 1423490 1722 69514 34167 1567241 91781 2842871 26580 10900 1202854 0 1635014 1786273 4277 8607 42892 15899 21324 2009456 1140786 NCGC00380716-01_C19H30O6_(2E)-3-(4-Acetoxy-2,3-dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)acrylic acid 119578 274238 65590 0 131949 207144 403775 736165 58309 5793 223608 40727 52375 0 45416 3022 0 28022 139853 5027 1245094 143638 521103 989977 315114 1400852 420226 160497 86438 338244 NCGC00380736-01_C21H30O3_(2E,4E)-5-{(1S,2R,4aS,5S,8S,8aS)-2-[(2E)-2-Buten-2-yl]-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-2,4-pentadienoic acid 2315651 2323004 656803 831887 1187812 2449794 4715105 4503493 3593404 3366957 5405946 1572106 1160189 819704 410719 38840 310575 825581 2478823 106759 3519694 1308431 629678 2813102 3656741 7907508 1572824 2461953 7456894 4893815 NCGC00380738-01!3,5-dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid 147746 170632 201336 119689 290539 245262 587998 0 135563 314261 192211 54269 245678 192417 65925 104363 79671 87632 86178 160042 263402 1624733 577327 229361 560461 401068 504072 166804 470224 296757 NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)- 67369 132524 290874 424320 50672 1093000 2364096 314553 1028522 433998 408949 50622 462488 0 0 601943 407876 101880 110325 94495 158803 941896 185181 113468 298137 0 39203 36912 92064 224559 NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-_2 65755 65025 233839 101264 172162 389039 120146 0 118675 54065 76311 35444 100831 93658 474916 42398 606439 65904 188798 214206 64983 422690 57151 21293 159784 524888 375683 421089 11244799 4185561 NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-_3 2753502 749024 1785038 452041 118165 626752 228288 1105 384282 1143770 477564 427690 511294 1473408 2334956 175471 3470364 344662 1585882 215020 866683 920639 1641561 949173 509753 1125414 129116 1610133 2285574 2165851 NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-_4 2753502 749024 1785038 452041 118165 626752 228288 58690 384282 1142571 477564 427690 511294 1473800 2334956 20464 3472622 344662 1585882 215020 865854 164176 1643636 949173 509753 1125414 129116 1601054 2285574 2165851 NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-_5 4613703 2429970 4005917 2422091 2604358 3073351 3474060 1274061 8818402 11307982 2791232 3163308 4986132 7520268 9886483 2091715 5500856 2907036 7395272 4044924 3944072 5022182 3190159 1831670 5822008 2424716 1820517 5392235 1204046 5801168 NCGC00380815-01_C31H42O7_5-Heptenoic acid, 2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17E)-16-(acetyloxy)-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methyl-, (2E)- 64757 458779 95881 358427 37856 0 0 0 0 179 35301 129 106121 38112 415542 35053 0 123 395 74746 0 229828 0 0 0 0 0 177850 381889 225654 NCGC00380876-01_C29H38O14_Methyl 1,4-bis(beta-D-glucopyranosyloxy)-3-(3-methyl-2-buten-1-yl)-2-naphthoate 397038 494435 531679 790576 299392 303797 227862 27220 203345 222249 708309 274276 299683 318741 604595 420447 845034 195415 172059 159253 199106 595820 173372 431520 238206 0 262676 376796 0 287074 NCGC00380910-01_C15H17NO5_2,6-Piperidinedione, 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]- 390141 772903 371980 1011846 191826 198793 307171 47818 708298 164228 1042797 83176 321129 54217 382571 331734 394467 134624 202331 140056 71876 2164681 0 38433 284344 2218096 297662 90723 1054723 152583 NCGC00380910-01_C15H17NO5_2,6-Piperidinedione, 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]-_2 1910608 1858182 2524720 2694832 1832202 1392208 1592747 696288 1877340 2115810 1945013 1222020 1676155 2087507 2044592 1908128 2704118 1404722 1371997 2871967 1779169 5881897 1261534 1205183 1910070 1330792 1447909 1792868 6836422 1959175 NCGC00380914-01_C32H38O17_alpha-D-Glucopyranoside, 3,6-bis-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl 0 0 0 0 0 112215 297612 0 135478 0 0 0 0 0 0 0 0 0 0 0 0 153650 0 45264 351626 0 0 14595 0 0 NCGC00381018-01![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate 0 0 0 253873 0 188147 0 0 0 0 0 0 190877 0 0 0 0 0 0 0 0 167149 0 0 0 0 0 0 0 0 NCGC00381160-01_C14H12O6_Spiro[cyclopent-4-ene-1,1'(3'H)-isobenzofuran]-3,3'-dione, 2,4'-dihydroxy-6'-methoxy-5-methyl- 17916210 19299176 19081548 24382786 12795941 5093782 9281487 1200729 6830468 12520658 12869793 17891468 16429503 18055156 29175470 17325038 20495626 13412853 9163089 12171723 8320930 20269126 18461936 10937184 9905678 3933966 11659663 10493032 3033870 8669496 NCGC00381207-01_C20H28O5_2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]acetyl]- 496955 3182992 2706168 397692 777592 1475201 283413 35851 266500 188509 3584648 210363 683282 450992 728490 1258833 2393657 3181968 1233570 631601 951450 1130466 0 542987 1260850 267404 2132796 3492469 49543 543303 NCGC00384544-01!2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid 13760454 15481873 13030958 15097438 10986072 12145680 15891221 4915818 9414525 19111304 10923268 10103806 10815782 11873953 9309882 12005335 9851246 8727596 11402521 10895246 8631924 7558842 8795388 15422182 12997391 11246042 11666080 13530429 10126582 9108231 NCGC00384544-01!2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid_2 1708842 3938537 1964943 2703127 1767514 202901 1342911 24229 425253 255880 1098616 174933 1480894 1009674 2350697 1805192 9694933 1097694 515471 1578750 0 2035917 963235 493093 1368583 986798 958260 2180038 2516668 2760213 NCGC00384627-01! 330208 526472 231192 288396 244507 293645 86196 10678 100547 115514 55267 259129 132376 217183 262980 89259 1153532 1938 41140 248190 41237 197059 130084 220923 16045 191445 249121 144345 633074 164136 NCGC00384669-01![7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate 137248 155385 66995 227474 167731 0 0 0 0 87442 20192 0 0 0 0 22774 0 0 0 0 0 0 0 18453 0 0 0 0 0 0 NCGC00385014-01!(E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one 0 395489 558186 705808 0 128356 0 0 0 0 483592 25330 0 26067 293659 0 33925 0 0 0 0 89018 0 0 76749 214429 0 0 858463 0 NCGC00385431-01!2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid 322908 395901 279139 1049806 222824 0 47218 0 0 0 59520 418933 299374 383466 1360208 407546 2776579 131274 121837 337564 34839 452480 394696 37606 46415 0 43682 174008 0 163512 NCGC00385630-01![6-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 77998 116272 118407 151381 66142 101616 58732 0 50307 89155 51930 103756 102902 132609 150651 98715 159802 39840 58385 57980 49767 112989 72847 69223 44561 0 64843 73190 0 37620 NCGC00385639-01_C16H24O7_ 216107 2006269 0 1217 81155 59923 24504 91496 0 13126 648363 91754 256037 352655 981537 214476 464500 153441 0 0 0 139979 384206 1030609 32916 66659 77888 27037 2350 0 neobavaisoflavone 73472 917970 20912 420810 0 3460735 2292972 846383 2430102 1062727 1117382 25526 2406171 123776 0 253 284 614451 0 0 20430 2257659 26496 0 2171656 1597595 142573 141763 0 512900 Neoglucobrassicin (1-Methoxy-3-indolylmethyl glucosinolate) 0 0 0 0 12593 0 0 0 0 0 93307 0 0 0 12055 0 41333 14272 28952 16143 129274 29451 0 11167 132402 19557 18223 0 95803 145849 N-epsilon-Acetyllysine 2847954 4689154 2432586 2971908 2050021 609301 985372 511789 885717 1765138 805423 886489 778059 1072338 991664 1404019 1268517 833573 643683 780296 660835 2102250 458990 1403288 595023 537415 726333 954013 685135 849486 N-Formylmethionine 36364 302463 38134 159359 41716 61126 51397 0 63941 3951 192355 10827 845152 27275 142531 130725 1623617 49224 11018 79416 55613 2862803 223625 5031 126069 88829 86960 57925 148208 124719 N-Formylmethionine_2 328441 1710455 710060 1647385 876999 654404 648919 0 670504 39619 1855769 521569 845152 375740 846024 1348099 461005 1077149 521167 863443 240827 2785698 1497731 375548 1136024 633539 1407262 685312 1198450 981743 N-Formylmethionine_3 899187 476771 1438330 396999 316769 853503 334382 272133 1292542 813934 395315 852874 276579 1385523 1518688 1062264 376880 311195 832712 528210 2096418 3495648 39988 1048148 333943 198268 354964 1135897 324976 984832 N-Formylmethionine_4 597822 49833484 1790363 3152597 1704366 3222 523105 0 101395 22545 447690 24632 771577 370466 41352124 950777 66435524 1110920 150031 1004466 814 39076428 47855776 29683 695271 994751 103860 1257684 4532312 3876446 N-Formylmethionine_5 223648 80888 491098 736490 309917 222057 551820 9684 544590 372627 1746231 389370 705272 427702 363208 393274 390150 422181 507914 488817 639391 1053614 159401 403981 1404762 133383 454982 749335 103963 634736 N-Fructosyl gamma-glutamyl-S-methylcysteine 255167 100171 577857 1209827 343180 4827611 2757263 152944 1870348 532193 1113449 174986 1329788 665936 771803 86041 38767 182677 0 191634 285412 2501116 1419289 1467147 3032364 266785 809179 198918 24530 632669 NIACIN 9453106 39436300 201936960 79190840 76997968 109127056 9283027 6161170 7719266 9321946 91958472 33493402 26156944 44981864 29305168 89578184 3921789 9629850 59999200 2718266 23693212 8639124 10048613 52350724 10594829 6778486 12117353 3451016 100100968 2373999 Nicosulfuron 63713 184674 107548 548896 192951 324719 232072 98020 0 0 240987 49666 41612 0 0 59475 0 23687 0 0 451487 180548 697747 98402 389454 153843 286401 51745 7539376 213211 N-Isovalerylglycine 23108936 32547630 9262669 14596955 7154269 2549569 2768014 3634142 1616606 5876546 15646341 9764513 10490937 2161422 1480957 1620807 1353300 1293818 1112808 864447 1865645 2481731 11151036 15817241 2015853 13782948 9211385 1168184 32047226 1626719 N-Methylglutamic acid 6027912 1879414 5023562 7420895 6756857 3683552 4731856 619929 4084644 4635222 5405251 6723740 8035940 5356732 1426148 4524938 1246499 4076324 3536150 2866355 2267448 1710688 3504410 4313313 1209552 14600321 2343396 1961053 11033280 1379138 N-Methyllysine 461365 506238 374028 418978 406160 112044 307084 100548 262345 303479 226935 279769 313125 320143 458884 320120 605324 238284 230927 369037 194673 474320 355823 285231 178394 283463 233209 272745 281852 284053 N-Methyllysine_2 569910 749310 540214 945760 546305 808254 820172 167920 859306 447720 1124981 901834 1273513 640871 1424729 1876209 2339106 901909 967430 1343058 688834 1490360 732835 639133 773064 1345628 642390 642336 1571341 736260 Nornotatic acid 29999 73826 137429 24262 0 1585 1341 469 3459 50626 25210 5435 16607 23888 362939 10863 838786 10125 5526 12452 0 136989 125379 66800 121107 0 4254 706201 0 47565 Obtusaquinone 7073468 8697869 5444586 5897479 6194452 7480536 7585492 6614738 6664612 7172353 4990408 8385273 8475347 6939432 7138488 6967512 3270902 6578174 6467236 5856484 7530876 8462686 8959718 9611989 7899514 7998037 8577596 9304207 5774046 8099774 Obtusatic acid 233867 217684 502088 1147705 546012 797669 194069 26473 93124 219837 492018 331599 310133 43665 60937 11435 57772 52882 161451 320322 109796 169847 52002 1159216 427041 2356056 751566 420738 16867150 736279 Obtusatic acid_2 19637838 26069342 3891393 12137378 10018245 10896343 9067263 1936941 5256376 6671390 2070372 13046672 9901229 7931651 11057857 2499297 27367836 708615 2741089 12657751 4081617 6993814 17858538 9642431 2720361 8325586 6020521 12035919 8032981 1884426 Obtusatic acid_3 4236530 26277860 12635065 10306051 3731172 5581498 1659711 20630 2315056 3704482 685046 9846964 2212430 3078862 10027210 591647 11118146 165887 2550272 12883044 1602308 4694480 19033358 5495094 3211434 2245526 2933460 16331889 3405111 8134740 Ochrephilone 1236496 924719 1141568 776289 1671157 670311 1319807 1588150 1067057 1094751 3041096 919976 858210 540997 412935 404803 644075 862810 1253873 510934 1619265 756175 466756 1264384 1276765 7941651 1344142 1394070 8475813 4184328 Omeprazole 1810191 374848 1211034 58354 281996 1959654 1139366 49123 583993 757707 702232 357084 568744 813677 270324 173764 183681 376151 506461 615858 141038 284846 94817 1260173 281293 449839 274360 237186 73042 350658 Omeprazole_2 29314902 22137774 16809192 38264540 22806978 7706736 30532520 4824372 11151937 18287224 11737062 14001430 15817433 12611585 20454574 13029199 37667972 9785086 8972847 12503548 5455628 16689098 14682183 15061167 7306278 27352154 18881798 12383625 44295700 9263593 ONONETIN 253250 390475 7173706 1206378 728292 641140 45756 115 153150 2364 2121323 40893 0 233794 502342 2042132 849312 1223014 1696353 2205445 169534 616691 0 526822 1114127 0 772128 865437 0 54842 OPFC-perfluoroalkyl_sulfate 0 0 27624 5351 75120 4501 33549 165494 110 15304 23875 45192 6578 7004 2962 48825 2409664 60637 2795 0 27984 0 23410 10277 44498 4184 17939 41023 0 0 OPFC-perfluoroalkyl_sulfate_2 404491 411110 244002 584887 224434 378390 431743 78272 253101 67685 528135 391541 511057 384779 492584 551291 1121340 679943 371881 339183 136620 427703 63107 202959 300302 2086989 171464 246346 111409 151839 OPFC-perfluoroalkyl_sulfate_3 1194243 218347 433905 347214 74506 1293224 1784289 0 834074 638022 172202 182983 799826 753134 861082 760708 1123243 138943 562990 301735 23186 860855 162349 38020 357818 0 0 413400 0 885705 O-Phosphocolamine 2443709 1681628 537806 1935296 1948892 213803 1156788 268048 392859 974804 1848672 1503140 990393 3039108 3728833 2455365 5470338 1647956 1803521 3917844 853328 957943 960727 1275262 961567 495644 503899 2078915 165105 2386083 O-Phosphoserine 1516819 1391474 990922 443566 906256 822126 239874 353876 1454080 531694 2572810 2435419 4117184 1876104 3004402 712923 4773538 3531576 2381188 2640997 1080739 5326200 4688720 1536999 659554 6872906 1087858 3561675 13860166 3237492 Ornidazole 235414 179388 1133229 711085 300306 427 1204 0 104815 65254 343096 387372 338442 895499 1689909 143497 2420902 991001 759163 614875 26142 1000952 676016 436366 758576 0 1727197 1762494 46739 1259491 Ornithine 9211813 11401598 8805488 14008648 7535382 6793947 8970384 2462478 7404763 7526763 5988116 6852683 5837883 6226994 10240016 7884912 13822465 5939194 5643668 7136351 5242343 11559829 8459697 5102190 5630538 23891420 8121924 8466508 15217934 5810503 Ornithine_2 6384022 6619600 6579858 8090394 3488892 9453290 6184338 1814082 4592554 2827243 10638313 10210502 9909668 8172744 14725885 11705948 22219000 11139290 12536332 14211449 4633760 15069005 6178821 4638928 6869319 9966619 5720638 5684816 19556834 7502430 Orthanilic acid 137093 731901 608314 5293702 1243281 375324 1539023 0 249684 253901 89383 276049 151568 0 21260 1530064 0 0 0 20207 0 0 0 2717572 534616 0 1144544 487921 33045 119328 Oseltamivir carboxylate 2375652 1993985 2100206 1905186 2062112 1211990 2855086 1503563 2481265 3488193 2507657 1451984 1936437 2093648 2586636 2418402 2933387 2043310 2355238 2273340 2455442 3479690 2572535 1388188 1583351 10667409 2449864 2240815 8789192 2347677 Oxaloacetic acid 6607999 3174567 4145622 1659849 436854 2508017 1001983 226778 2586401 4269107 790975 2652710 3211364 9062908 10648941 670337 10730013 841240 6395967 715589 3204197 1525561 8115902 2818595 1353063 1635199 667942 4184964 733815 5638992 Oxaloacetic acid_2 6608000 3174567 4145622 1673592 436854 2508131 1001983 1559656 2586401 4269107 790975 2652711 3212570 9062908 10648940 670337 10727423 841240 6395967 715589 3204197 1525561 8115902 2818595 1353063 1635199 667942 4184964 733815 5638992 Pangamic Acid Sodium 2037579 999990 8269639 70490128 6895802 15871798 95505 226052 364013 427555 4398985 501514 340059 706114 60626 925147 129596 84024 4187577 52789 947127 32283 132967 2174514 2320132 2333155 506456 82109 5537813 30323 Pangamic Acid Sodium_2 2688241 1922674 688266 332339 19264 774068 513757 17561 0 572740 116851 101051 312570 519737 289315 193658 371764 21252 248911 0 209033 325489 1506027 465096 194273 0 21360 210611 16607 200184 Pantethine 208538 294332 64550 849 18019 0 50265 0 17421 56059 0 115572 53377 53007 87142 43946 19154 15638 0 57999 0 0 0 0 0 0 11152 44009 0 0 Parietinic acid 583512 997761 17589 1189225 7994 1109504 281463 101 0 17042 1864 8682 54926 129560 217594 1079552 243746 3403 4404 3459 4568 79310 63256 93045 16145 1234 3414 15925 1159 2479 pencolide 195523 2638931 325068 152541 48300 59528 179444 10327 138708 53879 41340 102474 129821 135444 4555504 91003 5978034 89209 106878 100334 4876 2205346 2239228 25150 150385 22229 5795 128345 0 1913838 pencolide_2 28861088 30389506 28395836 26751232 31149574 22213120 28457974 889476 39186388 4841436 36516660 34131384 32076098 30084482 30320542 30561386 15342673 8394064 6451526 36149184 3672299 27079090 14525452 23290252 22218908 1798225 22254594 28577142 301989 26328958 peniprequinolone 2758916 3413180 2171517 2600486 1271970 2637156 2936823 101161 1522080 1009346 1308883 972287 2205163 934916 2215316 886969 4156313 589425 539232 1269472 581724 5559248 2113356 1298575 1666026 7232816 1559602 1506186 3862492 1934716 Per?uoro-3,5-dioxahexanoic acid 445044 0 2686036 35655 252869 0 23883 8513 1137684 73972 3160524 35251 35624 1221494 1906364 0 2654444 276516 2698867 1136932 109921 2811888 193194 1651266 4087056 2236115 3097992 4377470 3440904 4516808 Perfluoro-2-(perfluoromethoxy)propanoic acid 17448472 24952920 17492186 27688490 5639446 16689701 20219744 3708047 3371844 9139713 10640361 15172976 20587038 12708863 15981927 21101126 46371080 36176508 18759944 7863660 19341888 32642512 11961015 15331675 27367552 91326304 31620676 20268264 112113440 23068742 Perfluorobutane sulfonamido amine 3838800 4316515 1162491 898523 0 2196338 3277570 0 182547 331804 0 299040 822563 2059044 796534 1433099 683626 0 221002 0 93423 48054 2823595 154662 275839 0 0 194678 0 264034 Perseitol 0 2005 0 492 16218 8318 0 0 314 50587 0 159 0 0 0 284 55834 41288 0 0 0 0 0 8714 0 0 48960 63355 0 46517 Perseitol_2 390474 314979 211899 358012 180497 586644 727901 185320 541460 337818 596669 471193 642193 296653 343772 448796 563309 423823 309006 407652 231403 696010 270273 410891 572886 2237068 535251 328855 632879 432121 Perseitol_3 429456 652213 436549 2866812 667470 1613960 1993518 388871 4491412 731425 1708204 232661 723294 249095 879508 475180 544315 293345 571410 467697 3806 17106278 849 503826 1727097 9235069 1072235 275869 2145761 605824 Pesticide1_Acephate_C4H10NO3PS_O,S-Dimethyl acetylphosphoramidothioate 176455 258993 220590 94151 156119 94067 45549 0 151075 0 248352 1292626 588745 969816 1612030 115501 1284703 2198166 777638 1206953 115793 220391 0 409423 30589 216540 217008 1185618 391222 363898 Pesticide2_Thiophanate-methyl_C12H14N4O4S2_ 1033714 239564 3015501 349605 314770 0 0 0 207280 1333762 151502 382821 543583 3166333 4752088 12674 3122746 309519 1156733 661166 50743 414613 5150038 1430847 365794 0 2596060 2224374 0 990589 Pesticide3_Diflubenzuron_C14H9ClF2N2O2_N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide 915213 742352 1300983 1391700 976777 1538514 1248458 645950 1342637 1238229 823730 716344 1327569 1062218 1114862 687004 438671 501248 170983 690333 916093 642279 815372 1258504 1229868 0 781403 950456 0 1105551 Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea 4767816 3974262 6005846 3867796 2263908 1407012 2829436 604755 2364120 2842151 3417597 2792390 3618876 5538188 5807983 3075155 5976234 3779138 2841960 3027377 2078283 2611576 8098112 5593946 3802708 3281389 5487798 6386160 2800712 4321614 Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea_2 89751 2001264 154007 62867 173292 12383 32840 852 33369 14693 202261 135625 158611 167174 1135481 153878 9887426 167970 154877 292677 20837 674783 22635 145766 151788 0 82292 284223 4651 365951 Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea_3 444806 970601 446288 76637 0 159510 91916 44134 52341 153964 0 179955 108295 497233 1916206 322690 9310126 18488 285429 126646 22308 1519421 421030 21992 269735 0 21914 435513 0 717935 Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea_4 3790191 244538 3006634 417411 0 2386664 751316 2480 580397 5023406 0 122666 860015 7782142 8679645 321520 2220364 0 2556280 897336 108412 412415 2005124 452399 1733961 0 0 3938389 0 5196616 Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea_5 23264256 67187720 13008240 16969058 8562615 23476276 7450358 1439129 9888960 8375153 14643557 11702283 12313917 9876161 23321106 18414768 25133336 9748282 11559782 14260101 12472344 16802466 3820149 7010951 8087520 0 6601522 9929499 657684 9644302 Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- 3567033 3972551 2396327 3741570 3691210 2394022 6329552 1156683 2374189 2587916 3278706 2874490 3001468 2964242 4669151 3135822 10248068 3558536 3898434 3781984 1741754 3821747 2796698 2569727 2898618 6380269 3822218 3602872 13375563 3416951 Pesticide4_Flonicamid_C9H6F3N3O_N-(Cyanomethyl)-4-(trifluoromethyl)nicotinamide 451024 311818 1555592 292264 658648 0 164804 0 36546 211860 1167868 1063336 1120551 3445784 12362880 241301 26399600 3722718 1280059 4871252 49328 3391116 544495 1524747 309912 127984 1151294 5181651 1922203 4169646 Pesticide4_Pyrimethanil_C12H13N3_2-Pyrimidinamine, 4,6-dimethyl- 4208756 4601007 5326884 6008381 3104123 7244713 5599910 1880517 5309368 4247278 4861490 2996421 4751598 3670030 5295538 3822254 6887871 3081825 2080975 3580342 1850531 6312129 1870900 2666864 4850260 1857141 2060756 2763945 280409 3331774 Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285578 0 0 0 0 0 0 0 0 0 0 0 0 0 PFAP-FT_diPAP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFAP-PAP 0 0 0 31314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFAP-PAP_2 1647186 345229 3375238 450963 1890201 28316 205468 45282 453500 2863705 257306 37971 361425 1909533 5548924 0 12188356 970996 3683401 902339 1176189 1226826 2767813 163013 715505 308586 1033415 8833532 7809125 11287346 PFAP-PAP_3 2049489 160569 574563 165454 128513 568514 1445599 30015 1178729 1123491 191419 310502 778914 906640 978955 954206 1442345 184527 693666 529190 422910 453799 947097 160499 291603 79356 128195 619551 3483 3195438 PFCA-H 103120 74425 64087 6475 10899 24062 42693 28468 128654 74128 96953 18505 83526 160927 0 14402 79033 38693 24923 6569 30772 13745 771 42429 18930 85075 85118 6144 6030 77072 PFCA-H_2 3377592 2216702 1973310 1324502 510106 1934497 948949 86578 1300076 1465639 368561 1691165 5076102 2605411 2368002 1655622 424731 314592 446457 1802441 482053 210900 1289031 1971901 351956 146117 580939 1148073 0 784741 PFCA-H_3 243491 347561 913036 222302 733419 59403 105283 39798 96996 187084 849956 470144 297730 289464 1303226 21365 6267853 1433967 688457 332164 1246050 2770047 896528 397999 744192 74750 483726 1169256 211697 2005561 PFCA-H_4 90541 0 655 0 0 73143 7094 173372 38716 55966 830 91831 132886 92947 0 10151 14778051 68414 67796 60972 27344 0 0 205581 48495 0 52399 0 0 0 PFCA-H_5 718895 1946997 1159057 1684049 1769697 571374 776299 130851 577488 451312 924622 963376 1185881 259979 546537 637034 1699562 458093 359187 1176240 510226 1255466 700740 889683 726709 1727151 1371153 1322492 5359293 1066848 PFCA-H_6 115466 15174 207029 198251 237410 20972 109325 11359 149994 247137 247869 492492 440237 598308 846467 340138 959504 521864 510068 512420 166731 220120 265914 182198 158620 0 176332 239297 10467 454672 PFCA-H_7 17069 8322 95853 99079 29267 0 30091 0 39780 12842 64093 45089 44351 30939 168955 76723 322039 141097 55908 153814 67394 263711 33531 33285 73982 0 34959 149682 0 121306 PFCA-H_8 68529120 58514844 50850552 117410640 31492276 145338688 98806848 16863226 92722192 52627300 73793264 49887280 85945464 38639924 74433864 68684512 88962024 41811252 25117232 45707748 23671862 97379032 45399072 35690644 67985064 18184902 27668918 28254562 1395289 37689680 PFCA-H_9 3354659 305566 548124 307279 266846 525662 1518476 27741 790467 1086794 155011 307227 569073 882009 835245 1116277 2069047 137321 526810 409863 172279 434771 693277 223222 152424 105947 155800 469883 81808 845739 PFCA-H_10 150590224 152039392 166709968 234800640 108253688 297751776 220610576 36575780 217590592 127109152 176975136 115850344 188970736 129212632 195569072 149951728 263081504 113369808 76290680 116127104 68727592 250386272 51993364 83879456 170379296 61494212 65534948 95603008 14031557 107737176 PFCA-pentafluorosulfide 1209494 2605861 11769 7720062 653442 1993048 3800484 68208 960850 2353767 285613 1630647 4125936 207196 258091 1331907 244147 129856 0 122491 0 0 726723 991436 1553756 0 1807036 156822 0 362299 PFCA-pentafluorosulfide_2 5543946 674227 273835 1780191 156928 1993048 852361 2204 198659 768748 294462 403054 1012689 1101637 1680091 1507402 2130716 304955 0 125193 0 0 3471378 3764969 389011 0 505253 733881 0 835992 PFCA-unsaturated 2612411 964359 1523040 19416 0 75379 10621 4157 492903 261844 38505 1057475 808556 3151354 4140636 139443 3939779 99542 308328 123749 171026 375698 2397883 447430 290346 309784 36775 1485840 29445 1821150 PFCA-unsaturated_2 0 0 0 0 0 0 0 0 23783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8005948 345215 0 16386776 478963 PFCA-unsaturated_3 320588 119127 496200 241535 6517 2729892 391258 334696 897153 294035 157238 30474 340275 1197296 1467444 16506 596129 0 551585 311096 4232786 2753152 8477694 71823 2066468 25008 870 463104 18742 1166214 PFCA-unsaturated_4 14442294 3017612 2136882 9705948 3027948 1743840 5796249 180262 2145822 2088872 8575488 1969314 2771906 3360075 4503605 1722873 4358266 2510531 6387451 7476546 174281 2667637 2696588 2821363 2994268 1526386 5260373 3437962 233393 6922448 PFCA-unsaturated_5 0 0 84545 0 42278 0 0 5107 0 222 57578 0 0 3552 133815 0 334119 66264 43217 4624 136 126621 0 32979 89082 159812 36439 56109 66854 115328 PFCA-unsaturated_6 3946720 172167 0 2632372 0 315086 938161 370520 89405 278026 55447 0 233409 210689 325396 109091 73257 0 60367 0 9247 0 346051 366437 132169 1393098 152862 0 323049 82741 PFCA-unsaturated_7 191592 2468760 5896359 4199366 930473 409876 3207911 389498 63292 553919 964704 424176 800123 874891 4657236 730818 684888 380392 289509 3205142 296427 47099792 922918 152445 2088751 1904421 1115807 880401 489004 1227106 PFCA-unsaturated_8 371291 267089 598670 396083 133062 1462157 1335151 100208 932239 597611 577139 56609 418150 475524 795060 277816 1249011 134999 482083 301860 181877 830176 337492 156271 522094 115998 242386 395560 19350 1114408 PFCA-unsaturated_ether 1393745 1460060 449713 573284 413974 834921 846732 184722 404795 356534 185036 133870 374147 148873 376087 423055 948238 190788 295921 197333 10726628 929232 29929388 786652 91585 274744 350206 251389 184618 92951 PFCA-unsaturated_ether_2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFOH-unsaturated 1674897 1276623 1701877 2265336 1186952 5378444 2557809 173922 4097967 2421235 1778655 1192505 1950614 968365 1588137 1567848 2524548 716029 333594 2132516 1255448 2328179 1012107 1051415 2087404 269879 1284334 900746 0 2100897 PFSA-carbonyl 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFSA-H 123095016 56676176 96163232 36054008 11149579 19529638 25871586 2911035 10600218 69413520 13509131 19174100 39907956 121705264 159774960 33699324 196524960 14365133 60255980 31183926 16376772 41877144 84618592 39482772 37889784 5521364 17726232 67128736 4550774 60560144 PFSA-H_2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFSA-H_3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFSA-unsaturated 120433368 54933620 94014344 34370848 10724500 18389528 24908192 2630724 10481228 67703520 12682009 18853586 38669236 120141688 155390784 32585132 191476784 13791664 58633208 30704590 15831173 40950792 81740528 37780988 36480100 5688324 17251818 65520516 5123890 59046828 PFSM-alcohol 0 0 0 0 0 0 0 0 0 23772 37903 18913 25341 0 0 0 254042 21175 22724 0 0 0 0 0 0 0 0 0 0 0 PFSM-amine 91029 150892 158510 586644 0 160441 83322 0 35016 29007 136469 97278 88677 223721 518396 303758 675645 57330 77879 273452 38666 177758 0 15623 31044 0 0 46138 0 52080 PFSM-amine_2 37292 0 657 68679 0 508463 541550 277964 505597 375434 374962 0 650005 18065 956 976 0 239092 433 684 0 456517 0 0 474957 365057 18126 37607 0 118359 PFSM-amine_3 0 255551 0 211947 0 53583 0 0 0 0 0 0 0 0 0 163372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFSM-amine_4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFSM-amine_5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFSM-ammonio 911998 552721 1219047 1259277 577531 56580 136775 863 343837 339847 807816 935648 1468802 1231508 1804613 441024 4142494 1869805 722447 1795311 5069 2043007 302663 1651119 611802 41958 1180136 1721009 194402 1841477 PFSM-ammonio_2 168961 257305 229052 120150 265746 0 0 0 87621 122634 663400 274612 254739 238649 993221 127265 1059566 622992 330351 366665 0 615449 0 122842 153083 191031 572925 580152 356901 828531 PFSM-ammonio_3 458741 360146 425010 663567 447934 0 60403 0 370671 207075 1216121 855691 796729 736611 2301732 251150 4128120 1189226 531837 796936 0 1146028 152137 310790 162323 309603 907826 787771 373703 933842 PFSM-ammonio_4 890839 1385368 1284132 1723242 729233 655900 508333 204503 546493 513784 1242276 734216 834361 828625 1612573 1218520 2329768 638974 461874 612346 533893 1525736 521459 996813 783758 133634 772287 1011649 19913 879273 PFSM-ammonio_5 934544 379766 169581 1360138 53818 1182517 371487 21032 200525 399875 30540 31433 500476 27097 36472 215634 64198 0 0 0 73868 15602 254717 268884 203671 25107 0 84369 10638 38838 PFSM-ammonio_6 77901 56672 61351 323438 17310 0 2848 0 3392 185588 23931 22441 17800 623014 1780983 119105 1173307 0 72782 0 0 339546 947511 6422 4953 0 45613 58772 0 138260 PFSM-ammonio_7 1154566 1125179 906704 3252897 459544 1030138 1225952 764 983484 578944 1966307 1956689 2106842 1300870 3217043 2402326 5865824 1142667 545035 1110512 523566 3248722 1348804 534079 846114 1518447 622161 912552 58404 831505 PFSM-ammonio_8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PFSM-ammonio_9 2822234 3534474 2427376 3218238 1723643 1397436 2316169 120022 2091317 1652423 2903780 2036303 2700847 2475107 4152891 3613876 7489090 3084813 1861629 3148958 1678125 5132632 3276604 1476794 1896296 9178845 2137144 2267295 5754878 2256938 PFSM-ammonio_10 46217 60943 339819 1107655 74558 39737 0 0 51773 55009 59156 269910 257389 681414 694811 65502 0 0 0 80433 191174 181656 130201 46460 286656 0 666004 62882 0 76787 PFSM-ammonio_N_CMAmP_FT_FOSA 0 9215 0 0 49104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8328872 175582 22918 8774238 241095 PFSM-ammonio_N_CMAmP_FT_FOSA_2 762471 671140 680419 2263374 189215 1181986 555641 0 543676 396415 1052747 939928 1137704 744086 1877420 1470163 3533358 585855 303812 557565 72195 1619772 357920 292634 551530 363758 166446 401520 0 376550 PFSM-ammonio_N_CMAmP_FT_FOSA_3 125885 158897 181997 216733 164582 0 54932 0 72335 97073 113694 153908 146317 184142 177184 137211 326597 116493 164948 200529 34219 273202 81269 141898 142553 186520 32165 194318 128621 123948 PFSM-carboxylic_acid 1461875 2384964 1299019 3502936 913507 329565 975368 257 1185117 1226274 1075020 838320 604238 731966 1012652 1079175 980470 38573 99011 554804 264096 984783 192297 43905 67819 0 307908 899151 0 792236 PFSM-carboxylic_acid_2 0 395223 167684 618086 359306 0 81804 0 73542 28387 206532 203538 325949 56477 174551 242928 670620 168485 90577 340734 28985 456003 226044 89078 308188 0 1089768 423130 271967 581923 PFSM-perfluoroalkyl_sulfonamide_Et 306302 553528 0 1881791 748898 1092303 1731158 48679 1066853 311388 697680 916889 1486816 571878 145578 1528664 0 280185 0 113866 2730652 498949 4421810 692357 2804452 0 2015733 17669 0 297411 PFSM-perfluoroalkyl_sulfonamide_Et_2 161472 121778 1048168 950828 1514196 59161 210840 954 163065 228023 301711 220050 342053 269671 486927 82862 482633 380267 340678 369719 845654 299009 113953 773805 309418 435088 1010574 1042129 299049 948546 PGE2 72716680 46173332 66486980 56920416 96169424 29800170 79600368 38040608 52892536 98170192 99226232 64679112 59047332 64864388 26491674 31360366 47212820 65755488 53949432 47954636 72331128 26404656 78778800 65079232 67798496 110435096 118579552 110083744 130460088 100863096 Phenylbenzimidazole sulfonic acid 589291 553774 269643 402158 221797 511724 123907 15137 160948 287940 305311 601451 452384 430353 486581 470485 987172 372249 550534 714954 380943 162626 220666 441993 430343 1641245 200048 61473 467223 162343 Phenyl-butyryl-glutamine 7065092 4272188 5163380 11359799 1468303 18698438 10717430 1743908 13272097 3104638 11073034 8124654 12407992 4972292 9588809 11505479 8935974 5228682 4570566 4435805 6312260 16460898 5453512 5337019 6876794 10805650 2601042 6903795 1115115 3610006 Phlorobenzophenone 2259654 3062138 1887179 1575248 2527295 1365239 1755990 615572 2416026 1555395 2206500 2890392 2870429 2384253 2912992 2092968 1245721 2221955 2943279 3357542 1607094 1947525 1271167 836179 1668182 671018 1299468 914294 59243 1030167 Phlorobenzophenone_2 1571604 3800447 1412663 1011854 1548452 1218141 8642438 1189998 1948408 2317041 1712208 3475556 12704974 2510350 12770471 1296282 6183622 1500733 3097991 14454834 1613006 8901216 829764 850140 7880959 5233598 6339520 4913535 1673006 4675264 Phlorobenzophenone_3 179504 452841 0 60078 6958 1760 315187 0 0 0 338487 260905 514235 141131 42730 2070640 63570 639640 41076 813867 1274408 611525 0 1635682 610669 1647072 1443266 0 0 370 Phlorobenzophenone_4 0 245282 211786 105094 393489 931 1662 0 0 0 270013 31064 247605 157125 466567 3941999 5654530 421890 0 430028 1629 95820 418996 210088 373961 64706 124682 143579 415024 208910 Phlorobenzophenone_5 3974750 2427408 603836 394774 156690 1025471 3129938 29524 313743 0 2689380 2144087 4488199 2240301 1119356 11244094 3048943 7245712 839522 3952518 1627413 6587668 389591 2146014 3132788 400317 1969572 0 5190140 0 Phosphatidylethanolamine lyso 18 1210235 1367183 820576 1354441 680599 1275329 1144421 0 679963 652724 351428 548157 655612 679576 670190 954782 752350 437797 556294 609630 428182 449182 513333 656098 530895 428665 801572 402738 1098068 833182 Phosphatidylethanolamine lyso 20 5207402 6059184 4308727 6875282 3795538 1758757 4417986 0 2589211 3162595 2452388 2824330 3648938 3491912 3132100 5895672 3977328 2885186 3260856 2976743 1300858 2275298 1682673 3229828 2502649 3054194 2238703 2158427 4998224 2399130 Phosphatidylethanolamine lyso 22 1864949 5425109 2945946 4891835 2947398 1337053 2772900 0 1835886 3039466 1536257 1521167 2318910 1954111 1831602 3142697 1851734 1728163 2126332 1408962 622699 1636542 1073833 2250547 1752698 2168570 1973640 1119306 4074958 986698 Phosphatidylethanolamine lyso alkenyl 16 1837630 4372608 3728654 3235952 2973413 1053065 575569 11755 1077931 2499068 4333157 1157349 788857 1346791 1463577 179050 1407066 1000643 1178983 1209848 1830066 1960118 2142669 3957708 2268016 2451158 2898888 1483038 2229266 1182376 Phosphatidylethanolamine lyso alkenyl 18 721608 2290640 2583737 1823533 1909113 256200 208428 0 490566 1978204 1446086 380782 310687 531402 549902 46416 352861 269280 449187 650799 700731 450245 1106425 2261981 1101867 1537968 2084384 724057 1508201 497740 Phosphatidylinositol lyso 18 1278875 2902551 1082395 1928654 1262005 18353 1568964 0 601249 0 647813 297449 1175271 1127943 1888966 812881 1306562 538037 527908 770032 0 2213725 929589 473344 1248119 1325978 855905 604085 1375394 1176398 Phosphatidylinositol lyso 18_2 1213096 1100972 781300 1021735 986120 1345050 1577519 3116594 1759192 1376193 681815 1258890 939943 917339 835793 624241 223371 525435 1182000 348490 3100153 1256600 662681 1121971 801272 1219576 830898 510481 763193 526373 Phosphatidylserine 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433200 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphoenolpyruvic acid 328978 111329 102473 159022 128035 223368 318082 65678 431036 272866 207584 163547 65423 26526 217011 357 48261 0 23587 41021 0 456701 15021 29612 136772 0 0 55303 9088 96982 Phosphoenolpyruvic acid_2 6153578 3887336 5644769 5697953 3251091 11098400 14048828 1893123 24326112 12154611 5668466 1682726 8613094 3047379 6960276 1661810 5332904 4228299 3747895 5116528 3150154 24099022 2484841 502934 8850978 1136682 688443 5418876 209445 11045018 Phosphoric acid 123977080 50889092 50072116 45813100 27269772 51235368 93997912 17991130 46554896 55543500 26599256 58233032 53921112 66088800 70030872 68917752 115044016 36425088 47691164 36325612 27374926 70259840 65634300 26851970 40001404 4983010 23669326 49410452 4925380 65868684 Phosphoric acid_2 123977080 54843228 50072116 45813100 27269772 51234032 93997912 5809306 46554896 55541220 26599256 58220404 53921112 69846392 70197144 68917752 115044016 36416352 47674620 36304368 30997548 72187800 65634300 26829630 43427564 4494650 23669326 51625120 4006094 68737632 Phthalamic acid 2777205 2503018 2570260 5301804 1777229 5637596 2452676 772373 2625546 1661541 5375886 1177384 1687160 4265114 2831332 1322062 2031976 848550 1356530 1021598 2865444 7560362 872236 5941330 2307270 2424423 2803632 3554566 5721112 2499519 Physcion 3332686 1369320 2039821 4214913 1972672 11200736 3759876 480769 5908399 4133894 1419409 1216352 4594792 1969878 2812584 816189 1887246 1202658 851562 1059632 911275 3296819 3353139 2209466 3090920 2288118 1570318 963117 750391 956636 PHYSOSTIGMINE SALICYLATE 39680 0 0 0 0 0 39065 0 0 0 0 0 59425 0 0 0 175161 0 0 25279 0 106863 0 0 0 7719645 0 0 9357999 20853 picein 987557 797424 1606966 186191 30311 117566 135379 6879 65749 191812 9141063 156311 379899 387388 685021 167915 7236228 55995 291247 130069 80449 217891 720335 78687 7012741 121221 26787 197301 120523 240031 picein_2 222544 380932 318288 426861 224868 113125 237673 5834 212582 222392 468804 276300 609730 628379 1172922 583292 1855526 434408 417743 684174 236078 984875 330928 142827 403889 333594 257354 205212 2013868 198188 picein_3 5375995 3664373 3455017 5041582 4220264 2558151 3256455 1077430 5056102 4260573 6507932 5079530 6390152 6859028 12091503 7211163 8093210 6661367 6527666 8877271 6001851 7429363 3595610 3462490 5749060 3512834 4372689 1956285 702435 1772158 picein_4 530712 1807781 1142665 1781929 1251119 533756 239418 0 148662 286087 1273450 607650 576122 591991 400292 726695 1769028 404399 315119 226434 403185 1304671 357127 837561 715192 4317844 485483 462424 15645097 546784 picroside II 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pidotimod 106273 117922 212494 50717 210125 285688 150164 0 130736 349876 263303 129952 80299 107057 48604 0 233933 362210 180500 122967 242838 0 1491245 463897 661777 1037024 1048831 916875 862399 1016819 Piplartine 68810240 78868928 71472560 112160544 43669712 43430008 35457604 9492599 35627596 32785308 81771872 42892588 42308188 46427500 85965104 63893504 131476320 36236864 30218192 31006526 34210920 86312600 45450152 55125400 38849472 7115838 41966316 48616460 2177720 43619888 Piplartine_2 0 394319 69193 91483 0 0 18310 0 0 0 107420 0 0 0 0 64713 57049 17337 0 29825 0 801990 0 0 0 123068 48283 0 40951 0 Procysteine 142151 228260 12186962 1265128 7984762 296207 579728 0 69109 639211 3787172 2094374 1213667 2826539 4672916 164633 70126 1402354 719986 2303787 394148 5665608 220255 3786862 9343587 878901 3821974 1619246 451061 68477 Procysteine_2 142151 228260 12186963 1265128 7984762 296207 579728 0 69109 95422 3787172 2094374 1213667 2826539 4672917 164633 70126 1402354 719986 2303787 54926 5665608 7515 3786862 9343586 878901 3821974 1619246 451061 68477 Procysteine_3 0 0 258128 22284 239631 0 4358 0 3069 771 69054 19958 16098 59903 281119 0 0 6740 4384 85445 0 2397800 0 63541 327002 27415 59672 26275 99496 41169 Procysteine_4 0 0 3762925 379719 2409889 0 128943 0 148711 436495 1385255 785456 323055 986977 1187154 0 0 317364 220878 770580 38230 2397800 0 2302601 4886503 664743 2152820 874564 99496 410803 Proline 730852 776220 158182 264879 223643 66367 263644 439191 578224 492202 230264 837213 383474 891361 177828 646208 368813 764914 539566 592637 1423859 266663 1936588 259983 564726 807267 955225 1668721 912704 1511087 Proline-hydroxyproline 2656217 2417528 2415316 2743929 1927753 2241513 2773242 1162656 3095051 2391163 2800928 1891525 2484324 2144220 3021014 2372436 4235065 2570336 2198534 2747526 1686600 3766775 1856234 2029764 2255106 6739182 2537390 2196603 5705005 2883990 Proline-hydroxyproline_2 285530 1332753 490199 679628 169141 111992 364197 79469 47788 315267 865728 43249 421578 281712 3750699 308169 3037574 555113 167591 546848 128749 63609396 318187 110938 900856 797924 20986 14036 1991666 486043 Propachlor ESA 303646496 275857472 249926512 350337728 180396560 194592352 159000560 16481578 114992240 136508400 198823536 229061280 262602400 297154368 493438464 316767648 563643200 282989344 252559264 451735904 129717112 417858336 315487200 171214032 177289504 451769024 269096576 266235888 424853920 258007520 Propachlor ESA_2 88230896 140422832 98127184 142373072 104041888 146036224 38493040 12458164 38415740 22698180 68009888 33148770 51652476 66566836 92746944 28916848 35069888 80217280 25651840 92000056 103975768 105692848 65304028 28580538 61391008 186711024 126455216 68997712 26573186 65622532 Propachlor ESA_3 48328 2315752 0 1385442 304487 2201193 2290242 270690 718220 0 4127776 4582024 5247948 581761 353041 3971868 513003 10901462 188496 3796742 1408549 1158511 40175 4918850 4381252 10658352 5813821 180396 0 2014 Propanil 3921002 1278863 2491294 753319 768 199654 193679 8166 77704 462530 122006 329847 229982 787194 3176788 1211251 2763327 0 491027 107061 254199 402885 2535589 22256 208100 0 147734 226917 0 1214455 Prostaglandin E1 26481796 19120066 17200542 15207754 27327288 11445842 23396552 16568823 17857962 29998764 33314580 21007800 15488291 11554818 7014422 6247041 13353368 17309236 26781976 11242690 22515312 11928767 15285642 22728206 17204714 128562896 30277852 26564442 126713536 62039720 Protocetraric acid 831343 1386518 108523 1536469 7185 1465281 348786 0 27174 27136 0 454 135333 245782 357769 1510160 369495 0 0 6433 0 140210 191769 171163 36995 0 0 0 0 0 Prunin 0 0 0 20229 0 0 0 0 0 35117 0 0 0 0 35056 0 28410 0 0 0 0 23821 0 0 8267 29007 0 0 0 0 P-Toluenesulfonic acid 819353 3891776 1804522 3669773 1239772 571241 556741 228148 732448 1473270 1777663 1113832 1549866 590370 1180487 959254 3170060 1485704 584637 1216111 830071 1445438 2308614 1568659 10147914 1331240 1892353 1999068 1610457 1500979 PURPUROGALLIN-4-CARBOXYLIC ACID 11507828 25659852 10183557 101068744 20294186 9416483 6494724 1528925 7901450 5340026 5232932 9272903 10823806 10120665 40395316 11290473 26828444 19064270 10294763 22071798 4145968 59854740 7116070 9572537 6182659 2833190 7390362 7002838 2755693 24045944 PYRIDOXINE 28346118 3595629 4681482 3909961 7716012 1758093 3618756 102191 13841737 31432266 14398440 55666096 13503683 16486538 2286214 13740976 30871438 26956766 44532700 11388718 1498177 818841 1062543 9199494 666808 44600688 7979819 1945335 41353300 502280 PYRIDOXINE_2 2005323 1538058 1866509 3801877 1495224 587424 1889087 106287 1429971 626777 1963249 804541 1429431 934122 2389823 1411860 3494255 1326850 997956 1435618 737887 4364294 1371093 560031 1284992 5600749 1791974 1839363 5620532 1080430 PYROGALLIN 2415 12222 15480 2269 498 0 1811 5197 0 1769 1437 3686 14093 29239 16198 9874 19825 3118 3602 4121 491 0 14099 3721 77 2119 0 3400 0 2066 Pyroglutamic acid 5345857 5068654 6327114 4958174 5037422 4234796 5582707 1401843 4203436 4670641 5591344 5802187 6008232 5588266 6710954 7853444 7880565 7261229 5971828 5733760 4874372 6969994 5851728 4612082 4913815 7595633 4166137 5152743 6107418 5545660 Pyroglutamic acid_2 12453844 11762908 10275273 15240232 7701765 13195736 11992928 4977847 12114727 8260492 12424111 12037070 13819867 10529089 15457827 14161238 16813534 9992571 8773559 10247532 9020392 23380404 10445176 11532068 12117590 16089152 10564296 12366175 9895833 10200031 Pyruvate 28654726 24664158 30334418 10448998 18003572 142027744 20219676 5684150 21588232 29932276 9377747 8131510 13394179 26804050 85571000 35388744 149454768 22379646 40833160 33188224 9676452 54161948 37352040 9132131 38007908 33176304 8119490 33613580 33070424 49034464 Pyruvic acid 13338375 45247888 11749275 8543566 6395348 13753586 7947872 2650964 13786588 19840340 6708662 5171004 9609913 15996902 22705196 4850307 153498288 6952776 14309006 8970542 5837596 15309008 12605851 7382724 13951125 9504961 5943097 26581196 31492668 287581568 Pyruvic acid_2 23015182 9434065 12233376 12523542 6005272 6664006 7364798 4056776 6578745 9600217 6513826 6108840 8312876 13201990 13664723 8218746 10014383 5090090 5684030 6026433 4503752 6173098 11567370 8887768 3887905 4295784 5224496 6242830 3816763 6652942 Pyruvic acid_3 6873198 8416906 8514997 7157501 9165922 5197840 6315778 1865013 6474881 4999774 7413852 6331770 9930983 6918508 9312880 8526798 13735154 3824747 5444584 5433892 3317996 7140028 7196912 3863503 3792184 3550592 4739989 5133711 2014493 7312155 Pyruvic acid_4 49374184 27890624 37855936 25242650 10392472 23432500 20337520 14064056 11101248 36355384 1648304 10951271 13576782 46755624 36576412 21866824 21189106 8981482 32290980 4826384 18281844 6455146 58858536 13694220 14969962 2961934 11424167 8022968 1266739 9367162 Quebrachitol 4800278 4309590 3833494 4660593 4656640 3331940 4093426 2032532 4066772 4792480 5282978 5372162 6238540 5731462 6396137 5508594 7135706 5730202 5076401 6230752 4926321 4534324 7581251 5373195 4534819 10389783 5879700 5636336 14083735 6661054 Quercetin Pentamethyl Ether 451941 4903 1180190 182944 405630 776060 203919 5916 179968 152340 772859 432591 581237 516170 1438898 0 1198970 902721 342564 533815 460533 2565850 1106524 457402 1164456 151730 452793 1314175 481155 780500 Quercitrin 664372 149600 341473 1101804 475184 4202100 1689470 103215 2041111 1202287 135658 273218 907525 611428 487451 0 208013 122978 0 0 141354 433252 763002 553846 696154 448798 240472 162017 191215 123811 QUINATE 1338106 2658071 1097900 1547490 1271375 1984582 719509 517480 914920 874733 1930830 909300 1601446 1649213 1741804 3346780 2648546 2186948 1150126 988615 2408296 1939437 2647862 2448596 2424805 1209820 1753526 1512151 88214 1522478 Quinolinic Acid 17494918 17819124 15640827 76725424 46487028 41175784 24296986 1448943 32431030 21619890 55216356 34352488 34776556 35667276 13832054 38678876 18565012 10591542 29163126 41796764 36469692 26033078 7099072 38558456 51027844 103969272 32530372 20476430 38193664 17158544 Quinolinic Acid_2 95578 68166 61399 92388 128076 32094 95209 0 0 79786 110818 95094 86974 130287 137668 86273 5499663 201641 136523 18748 0 417786 0 0 520 0 2120 61450 72160 0 Quinolinic Acid_3 6864786 32165236 38335636 35443276 5425060 2178550 3494215 15047 2258203 615892 35034544 1588023 22474604 3473922 37791064 40886712 51185160 27472350 1767202 29615812 1185886 16167546 22735196 2679056 40756352 6734316 3809907 8223673 19449614 10203912 Quinolinic Acid_4 6606098 15960887 11439806 16675571 9917303 11203345 8859697 7036452 8115686 21619890 11345910 6904690 5868550 6314288 9978068 5694874 15262126 5970570 5631920 6342864 36466052 19424204 2648224 4626592 5362878 23271018 5401512 9715333 12957632 9007028 R-3-Amino-5-(methylthio)pentanoic acid 769964 5151178 2082060 3503402 2113470 1219768 196265 50643 293431 610035 1380728 433795 889919 439324 756498 894062 1119991 784302 535583 152906 112002 2349305 0 874630 1117248 150756 1837405 2970365 74012 1325135 R-3-Amino-5-(methylthio)pentanoic acid_2 8654236 2726662 9984268 4502686 2726512 5759444 661706 1053601 1859481 15784785 1378777 749423 1471684 839236 557354 1556851 990416 1226621 1866120 876860 6494576 608360 871492 1588972 4386184 3018733 1566396 8013416 3364027 1909370 rhein 52616684 37877256 33739940 32814772 8473013 5607115 7931336 1805177 6583025 8549792 37167536 9563508 30634652 14091158 40625884 43008532 34098656 10206506 15551892 59791592 7262870 42561396 30289778 7413328 33693424 64464036 14316360 46361716 7852373 47862388 rhodioloside 106889 216957 0 152154 0 0 54105 0 0 53939 240533 0 71437 0 168555 0 176409 0 0 43625 0 127729 0 0 0 1096666 48410 0 793747 97609 Rhodocladonic acid 382597 5018621 216678 462444 28092 21567 230622 0 185040 72349 59339 35732 188598 270149 6807484 7201044 12410312 47297 44536 2241246 1906 7970584 1223762 18115 101975 12030 10535 257365 0 7148572 Rhodocladonic Acid 52156 301038 179862 249149 119821 27278 64541 54461 2287 31462 160423 148355 37991 8999 135643 117140 477357 62380 33919 175803 8317 50541 286418 0 11354 239820 203 6240 469580 0 Ribose 1556662 4197190 1810972 12292450 1555724 1221794 2208302 319864 1295230 707257 3471113 949864 1815393 1234006 2079304 2957845 8991520 2378760 1936951 2201162 836196 4685237 2862138 1047093 2484524 16481169 6658626 1622578 14735848 2388124 Ribose-5-phosphate 10226101 4075246 5784602 1750677 397493 2607674 2050246 678586 1066088 6089920 660224 1651480 1840712 7564050 6223934 2848320 6588420 697239 6154196 1363718 1801954 1313672 9712667 1353680 2701713 379157 1103574 3757647 58545 4346718 Ribose-5-phosphate_2 2292459 802038 1406874 763527 361791 28383 744292 0 310190 149161 118254 851753 847743 1658840 2320406 698967 1739063 453472 636540 754041 11461 1071045 2073593 2138300 0 0 75437 583010 49243 298518 Ribose-5-phosphate_3 309433 308799 440310 529367 196639 710001 516226 12759 675924 345584 549531 433844 766103 511096 1000997 668069 1154826 288832 548563 459449 84848 1671593 858 81776 905673 0 145826 463037 18549 989104 Roquefortine C 43603 91291 13351 169107 0 113535 98237 0 705898 41988 93489 0 22249 0 46460 24497 27395 0 15144 0 0 238208 0 0 94307 106410 68848 0 20561 0 Rosigltazone 2476815 2829493 3613977 4059324 4016667 3339833 3757081 1792175 3986277 3687148 4085728 4191401 4705924 4906000 6365180 4163634 6365470 4334096 3175952 3809044 32538 1928247 2462739 383640 1398637 1071086 391295 515409 1022274 1684198 Rosigltazone_2 222434 302705 294335 707793 734248 230060 352876 40443 37644 721248 23195 1491589 632286 1852670 2950923 1332731 2901218 961354 672122 932644 40019 45072 764820 476815 160485 0 324314 422052 0 207359 ROSMARINIC ACID 2164403 1453747 2754410 2380184 3212336 186125 701862 442943 714323 2267200 321197 812426 603751 523910 568058 474728 273853 182828 173105 218145 549023 318931 986396 2075910 239404 192740 1136516 533251 200850 346417 ROTENONE 2726996 1927109 1282393 1328939 2465897 986190 3347384 1270862 2231694 2381676 5165982 1487054 1436501 1174137 1394036 475595 715582 1317744 2333664 609240 3938436 2572533 1111799 2882134 3688684 9059543 3333878 2440967 8951808 10680755 Saccharin 983062 1502234 1534794 969865 1036690 4865 0 0 69937 124554 4728068 101521 296 803932 1176249 344542 1572557 119816 167421 1267834 98917 3599543 252044 574636 1803982 1315740 496101 2747741 3180709 1966267 Santonin 19704 47631 49210 230622 15705 56784 205981 8568 142011 19574 228224 147492 74542 10075 28933 133400 78234 63264 11788 55514 54975 418067 387 36095 28992 14893 80592 87236 46726 61649 Santonin_2 241785 676930 378892 766102 530411 20605 33661 9986 86875 51799 335878 203203 83116 99899 305664 120478 49767 11173 0 47181 105178 483658 59817 194220 20167 817163 129815 0 0 18070 Sappanone A Dimethyl Ether 5114390 1925794 4361488 2020556 1642316 2040043 1188916 1378154 1142298 4935150 1498992 1410488 2289434 4269448 4864246 2568900 8823728 1690941 4960557 2209293 2182622 1966841 10965323 1386656 2563574 743758 956608 2492093 557016 2726989 Sappanone A Dimethyl Ether_2 5114390 1925794 4354903 2018000 1639722 2033537 1188916 1378154 1139192 4935150 1498993 1410488 2289434 4269448 4864246 2568900 8823728 1694156 4960557 2205148 2182622 1966841 10965324 1386656 2557932 772445 956608 2497546 557016 2726989 Sappanone A Dimethyl Ether_3 1475562 1359628 912846 6619554 1513883 1595210 905008 46603 1481092 1393179 590384 488818 867774 606601 510093 386095 628068 548376 1152174 378769 911291 938032 884430 1084972 1373240 4124537 1293488 922838 6983933 995264 Silibinin 780868 549182 801764 1175720 313751 1904470 1363909 244007 1596017 625394 1304366 707892 1443235 792233 1130409 1325751 960792 708083 688319 753383 856204 1991712 721251 743718 988720 922025 449235 1125038 64168 646669 Sinapinic acid 5346362 35199088 7502557 5512696 4692319 3968922 7206864 282275 4351248 2014627 4915200 2654756 7356452 4731300 22946214 5390079 41446576 3582876 1946968 5251729 1027409 24818816 12141539 3310708 7031508 5549846 4921661 4025420 4123032 9614543 Sinapinic acid_2 9286373 11318143 51805364 8093060 7150948 8004810 7651856 1985605 5635310 5432618 4029254 8926037 7443565 5942824 9454728 4339920 55485192 4358277 2883825 4970118 4060738 9598492 10739647 8978918 5929344 6062643 7889055 11290556 19877886 63656676 Sinapinic acid_3 54613968 56670800 51797728 40744340 43297760 56124332 52948500 15752542 43200256 38199928 34772296 46310684 53916872 38084368 47450956 35547260 55432804 32294874 22032456 32454518 24916206 49143560 78930120 54756312 55619756 43884592 47651360 54639444 19877886 63656672 Sinapinic acid_4 23359636 31401182 26725954 34204248 19688298 16243028 11898904 7337402 9733822 14106375 6062972 25438910 21390232 13252576 3514179 8445385 7455055 4202140 8549711 16078869 11392082 4010518 23483854 27493414 3658225 7782268 23567526 32615314 18289750 11991637 Sinapyl alcohol 1589786 2098262 880818 2703596 552445 794022 1195423 191139 1981103 641924 1840997 1189702 1281269 820284 1480636 1427865 1995866 895676 733531 748047 476331 6100650 803855 593967 931577 6438578 833897 751310 512461 512418 skimmin 1375066 354322 640346 873622 224454 4014163 3763789 1281798 3630736 1753936 1986770 417413 3628956 527742 721472 473930 60498 1127897 551726 686458 1192493 3591854 299749 125818 2943223 2295290 178968 822378 849148 1107266 sn-Glycerol 3-phosphate 1838159 3718923 812636 5654558 1982623 2734954 1651765 104485 2482828 598282 2731293 1152033 1050754 431086 1849183 871879 2901283 446379 373284 261330 663289 3748914 281177 415218 1084712 537331 1299476 1267375 50763 1777958 sn-Glycerol 3-phosphate_2 1666880 3334979 3801714 3906256 1179410 2216057 1008409 266723 1478962 2861473 2410456 825658 1234843 1804808 1852402 1336385 1584310 596019 475175 1346127 751587 1878697 672702 1861492 988661 1124327 1730573 1028527 148671 1217660 sn-Glycerol 3-phosphate_3 4714780 3217366 5505583 4203860 5083462 7562011 5767033 5771596 6264371 5140069 3932544 4575100 5093980 4183654 3734740 3893671 6271418 3080382 1838572 2865282 3488381 2467896 2633518 3525127 4198324 406641 3018456 4152367 4852 4149032 sorbicillin 33069134 54480316 52504972 44669416 50671628 40517988 59632444 32746062 63810492 60738444 54078516 33322964 43868076 53975100 55623392 39740568 58080992 48071504 66474184 69478752 39552144 70988080 29718016 36803816 64197320 57183976 55411044 56684048 68481152 67223264 SPA-9C (TENTATIVE) 16396472 14652739 18233342 20513124 9610766 29638876 26845536 11017582 29291496 15261319 26864572 18854908 26669148 19127450 23754914 26115854 22035750 21066096 23086842 20900032 20522144 31322240 16368110 17255956 25730450 21332904 13413151 25536260 6956088 18597440 SPA-9C (TENTATIVE)_2 341008 1389238 326495 4879286 1975419 337335 70666 141140 454442 86929 739447 40615 14011 60721 81093 4662 1858448 397009 271938 459628 182063 204723 0 509202 217951 178365 89332 387105 111642 14294 SPECTINOMYCIN 56659 181626 177609 426816 1430 2442 32767 21051 52122 1071 254503 1859 23167 17624 64289 102287 196324 20271 1848 356 2656 355825 1009 6028 52434 271560 120919 28958 127539 683 suberosin 487029 1464716 144603 46967 74900 13692 67429 54921 92930 85034 539953 131913 222383 29082 155034 103279 234137 11500 7557 48992 8820 186867 58961 629993 63822 39388 238991 107758 327269 87006 suberosin_2 170634 315559 179012 316168 174667 109358 294739 48503 194776 145796 357594 290299 355136 233262 485363 313938 828138 227032 191999 343593 145542 1689910 82811 117256 226244 311303 242408 183808 240387 232581 SUCROSE 16991 6996 14681 49836 244815 149531 2167297 149520 147228 280766 176193 0 153839 2775 3519 1859425 571528 62952 16559 61664 12695 62714 0 94386 61066 62711 38887 5945 65410 190580 SUCROSE_2 370401 843087 399056 310384 140037 3036044 1122703 447765 1290104 394136 824244 61891 569905 41084 38679 267784 75226 269115 143354 120248 110459 1118437 0 135144 611810 794963 244502 272054 694230 249130 Sulfadimethoxine 3492620 4098201 4319817 4234589 3900142 3170997 4038248 1962378 3916358 3315274 4218076 3563044 4123041 4256990 5252304 4329274 7008665 4465806 3970840 4814290 3242988 5543482 3964090 4064443 4624814 3044578 3954784 5075814 3210398 5076500 Sulfamethoxazole 5637448 9451275 5376609 11362346 4609463 7537002 5170946 1576182 5692192 5127646 9934892 7257898 9287760 6573822 11710655 8506272 20837376 7587885 4391656 7076786 3973333 13772144 9271585 5231424 5824992 18171782 5937020 5149340 16556013 7123525 sulfite (Sodium sulfite) 65896 368500 340966 493050 526318 183487 382992 99112 313546 409960 320119 24340 35857 73446 74525 101243 307625 43228 0 0 19510 2059113 273945 29011 1358794 788848 2089059 234559 951839 396902 Tartaric acid 1222545 807850 2028541 1820097 993618 1180916 607061 9077 786225 575822 877206 841449 1327486 2247184 3181405 682653 4762840 510204 1126541 1151100 302077 2251120 137342 417589 739070 375792 336387 1214950 528788 1793843 TAURINE 267270 527971 603301 1509530 519796 3893076 1218343 306075 1446188 456821 753125 778403 1199449 652913 2298062 449441 2141939 552824 730548 912112 79408 3502780 27498 283876 813327 562628 308180 399375 399826 725325 Taurine 597852 317813 196374 653082 98551 520727 459909 20722 780940 284517 604544 304550 323773 121712 732526 334999 1034219 385090 126923 449566 98369 1274643 357929 342903 502626 1172139 415416 354211 997326 346796 Taurocholic acid 401364 470308 436956 4383950 4292355 217590 773766 0 272693 445923 1067862 216055 571038 123815 474916 1670580 5969642 3516010 4338338 30028352 213229 612536 517396 874596 175018 157908 1500371 1706383 0 160943 Taxifolin 73604672 75599120 62608044 72181392 57126072 33376886 45602688 1132194 61834124 53411856 77854400 68285376 86019944 67368816 90810808 62817372 101184496 68631016 45877380 73467664 38563540 64920772 55662440 62554156 48650272 508925 54055052 86044648 369382 77486144 Taxifolin_2 73604672 75599120 16879328 19137978 57122456 33377928 45602820 17315016 61834124 53411860 77855792 68285376 86019944 67368808 21861664 62817372 15760667 68631024 45877380 73467664 38561104 8991555 55662444 62554156 48650272 508925 54055052 86044648 369382 77486144 taxifolin 0 120 0 0 0 5322 0 817 0 0 0 0 0 0 0 0 0 268 0 0 0 0 0 0 0 7193602 14920 308 11820649 110568 taxifolin_2 1115886 2640798 1587876 1367688 423935 1248079 750225 398885 895022 703188 574344 526645 704574 256162 964752 249782 260996 270632 251699 351447 293591 856964 259842 384602 976586 456220 265657 449059 251907 228159 Theanine 1134590 2586022 1093084 1462145 312882 933130 2142767 168621 662285 302767 1248223 2615646 10265164 2156756 9690341 13274752 4269305 2310841 387257 4063030 472352 3200457 1300856 3259793 1829257 1265 1373446 326202 154504 86300 Theanine_2 11431930 27541830 2788053 17594766 3717564 11642193 23314752 3545740 10296890 4596190 15177537 34487576 36531004 24024500 16934428 45913928 7161508 21003066 5220970 13458788 9352930 8043498 18043330 39463256 10376173 793765 22731376 4806216 306253 3450772 THEOPHYLLINE 2278495 5951587 741604 35109404 2572835 2586937 1893165 364958 3578089 1995614 2008226 245722 2179702 315039 1421574 1242077 1614974 364068 2024404 1866239 942672 10802164 1888161 1596026 4771664 40556160 2542830 5137474 15387393 8145570 THEOPHYLLINE_2 2103120 2111860 3841258 1705208 4211209 662302 341326 976305 1770221 2731753 7405202 4673222 3101917 3819073 10637529 1179062 26074006 13283117 10052010 5755342 3578264 7875060 3689097 1794335 2279415 12706330 4784442 9595696 46858136 11168218 THEOPHYLLINE_3 820820 1348952 1071665 1075849 868878 271447 693884 106898 562365 517252 640377 1160807 743559 525369 878394 1116375 2184626 443515 563348 669949 203499 743130 183777 556326 500222 215576 657495 813251 64468 701541 THEOPHYLLINE_4 6050214 5304274 3310582 24453076 6250661 3896436 4153929 1714268 6878040 2240814 2677182 4674032 4366333 1614808 2006240 2239648 2995976 3659327 3184239 3289495 1773097 4549258 2478498 3568526 3021420 1247123 4996071 1927255 396424 1250802 THEOPHYLLINE_5 1374357 7148481 4681058 4187093 1736124 4205468 1300782 211421 2039814 1248916 1349034 693309 5008886 921381 2365836 1359767 5396598 1094075 1000111 2971070 1056643 1997054 2774467 1108345 5066299 4302158 1459314 1081839 1883498 4300976 THEOPHYLLINE_6 1916649 761439 1478970 3691168 1025218 6409938 6449145 478788 5464726 1593612 2656326 979182 2829232 1134004 254615 3896497 1257861 1659810 956548 800819 351533 369311 1030243 1355342 2719504 2471759 950051 421723 267412 283346 Thiabendazole 1962569 1961232 1676503 1905247 1391145 1372087 1920818 1624589 2013003 1614263 2003067 1977116 1708880 1774442 1812110 1674066 1553270 1633857 1850435 1746321 1280821 2025474 832012 1206750 1678880 1908552 1516145 1394318 1387001 1343594 THIAMINE 792079 1707092 854932 942193 596088 279153 484436 95965 375064 416276 551572 545328 703063 555031 1155312 1004421 2047894 586017 484023 732494 740322 1562587 635245 634582 434078 491132 472391 666759 641996 713254 thielavin B 353368 432703 372144 742530 301349 235374 106066 18797 205304 247754 226642 301339 289373 345151 658484 350107 513018 79599 139038 139540 126075 346130 209547 257428 94389 26680 221097 154542 0 104035 Thiopental 333714 517751 340597 913763 312567 491970 740864 215085 699200 304162 399192 329770 354818 265758 650997 426929 417490 238367 265106 319705 125573 5982451 99028 283165 719317 5100049 388689 236848 3728104 343220 Threonic acid 2700495 1244321 2137375 2434696 11236855 624801 977848 632624 1105067 1332424 1126393 1514048 1466108 1675068 1709387 1143121 1035351 1234707 587122 1332910 1104257 1517566 13180993 3503605 1044860 493665 2248197 909835 553061 1069427 Thymidine 997394 1097702 1582949 1670396 941594 1364599 1087166 457159 378135 681780 1782329 837138 1004014 638172 506673 991243 1212252 1177568 878291 852463 1657809 1112169 1761568 994931 2528953 3423841 1395791 1214176 12134409 1810301 THYMIDINE 5'-MONOPHOSPHATE 1589572 1164768 3627482 982530 1811194 1911594 670202 105713 975417 1543212 7229940 996939 846401 3332642 3046596 1187262 2301794 2290523 1458252 1346337 1694032 2758389 173875 3451281 2906723 0 2986548 7283033 0 3299999 Thymidine-3',5'-cyclic monophosphate sodium salt 0 0 310820 412593 703779 75692 0 0 274881 170974 104044 137028 158442 113802 514193 0 331779 338662 177889 243865 81259 1143092 0 297130 1428796 0 332950 192395 0 28508 Thymidine-3',5'-cyclic monophosphate sodium salt_2 3058604 2031784 1120705 2257969 3180664 2699321 4903124 928217 8743940 3084465 5572568 2037194 4303635 2177635 3735908 797240 20857664 4686062 3232471 2703652 7091722 6374774 6515146 1310392 6477979 342756 3807192 6183455 79111 17465200 THYMINE 4673728 5215492 4953974 7321395 3858465 1530934 1629839 1128354 2548756 3219016 5443600 10876260 7422522 8702581 10775949 6972739 14537646 10462504 11792789 10809143 7247086 5280518 7044666 4204168 3269498 55632260 6994399 5615276 130815152 6532045 Topiramate 313887 349071 509330 395994 233051 669944 501632 119904 437355 297282 751199 516362 651978 730098 943650 811017 929504 804382 1137400 1173531 418206 649344 426032 339896 524290 417890 425079 547835 1082023 678069 Toradol 1105756 2611644 289485 1852890 122179 267255 238955 118116 82831 140024 175279 91966 210756 126476 4901445 739215 15934778 141177 173132 1412105 120231 8528811 633779 79598 471122 2409880 144620 552934 4789678 1164636 Toradol_2 6814953 3083883 4134680 2916619 2654494 5672107 4901484 1543217 2912268 2183873 3110555 2740990 3024547 2248772 2331912 1684688 2778658 2145878 2192574 2916391 1954034 5843266 1422927 1667766 3133964 7282428 2064110 2823372 3291062 3039612 trans-5-O-Caffeoylquinic acid 0 0 0 24039 0 4867850 1836427 20576 2977034 49563 104015 0 1083690 0 0 6423 0 0 0 0 0 764619 0 0 1115282 1328775 0 0 0 0 Triacetyl resveratrol 0 0 0 192381 0 208215 0 0 0 221265 184853 0 172159 0 165809 160475 792577 0 0 0 0 377152 344649 0 159598 814636 0 0 183676 0 Trihydroxy-Flavone 681687 537564 1683078 717922 2756389 1084094 122957 359104 355800 231544 1552511 110276 122286 1980217 1338794 2936841 1699184 1883099 768132 72352672 3788193 664885 1664096 2029063 682990 8250699 976038 798891 3704568 562706 TxB2 26405788 25565556 36513056 28595282 34417640 9190829 29200754 7083520 19847696 35971460 37460352 14465052 20632918 19910394 15186022 12902006 10634938 16648341 20913862 22443200 31758122 34230696 24852996 25169490 28369926 58856668 47226264 46147248 82151816 40376252 UNII-UGT5535REQ 37586 106997 40837 144520 0 37722 100142 0 97690 0 101809 0 52801 26741 112000 45525 94391 0 14522 22215 0 595104 0 0 23604 2641715 54959 0 925115 1878 URACIL 10933107 2978710 2916561 14464179 3273602 13609136 2926494 12009869 9220986 12473553 2725131 3937405 3863072 12444105 3679246 3908779 5533806 16994860 16667182 17380176 17044360 12459624 3955418 21230540 12278398 18191134 17878188 18447158 5898213 23271592 URACIL_2 1059256064 974916928 980076544 1353988096 948628288 768687360 937435904 438285472 794525376 1097226112 1225360896 1299399424 1220736000 1148150528 1154493312 1031132160 1476247808 1146685184 1099824384 1252001664 893151552 833398400 1391575552 1430209024 1050338368 2152258304 1390899968 1240525312 3215368704 1276517504 Uric acid 94281840 73024600 20345476 49237052 23501596 685858 9780931 25568056 30514032 6192736 63750032 80610072 73904840 50842088 118588496 76738768 313432064 121212176 76144720 128750808 6076073 47565740 54975380 24574746 10596818 3614095104 57812492 59762356 707331328 48946840 Uric acid_2 1142065 1184486 158226 1257055 1647443 6015477 6178580 3009675 7543282 1563927 6232784 3868885 5454567 1356867 1022443 4477454 3381372 8162332 2716394 5098878 5433282 2508481 2162706 802438 4454809 2341608 2847750 1126568 604570 1391400 Uridine (Not validated) 1043310 891068 1190321 491409 1675444 1226618 1396915 1555044 1351363 1717758 1077652 1138044 1629386 1885400 1353332 1484344 1277396 1876624 1835950 1856482 1978312 790379 831815 1396905 1440910 1041538 1603237 2173354 2321670 1950448 Uridine 5_-triphosphate 0 0 0 80916 0 1076445 1747324 215772 821995 260376 314551 0 415830 0 0 672731 327888 151112 27466 0 62582 977708 41628 0 287807 0 0 0 0 218564 Uridine 5'-diphosphate 38397 30883 17857 1052379 1290075 21615 28468 0 39156 0 860772 162252 20344 0 580559 0 53673 0 80479 28651 157940 2420673 0 95266 185273 0 0 105426 0 298758 Uridine 5'-monophosphate 12072 0 481615 761752 429500 0 0 0 0 0 19041 0 0 3734 723 0 294274 20594 21777 19731 0 108931 0 0 310903 0 0 151278 971 0 URIDINE-5-MONOPHOSPHATE 529683 192902 808395 102119 63599 0 867 0 0 417719 0 0 71149 1311047 1553943 21977 4717868 3438 370179 121086 0 238283 2981184 235510 9049 21131 66620 456713 0 218596 Ursinoic Acid 1600031 758521 183287 835135 196059 828246 428461 16744 111556 440552 167101 45993 321973 439423 352382 36908 263593 86330 139493 73211 9856 39696 1041597 48058 33988 0 38768 301204 100474 188838 Valaciclovir 3595195 3522632 2927446 4130490 2608299 1016209 2490364 566804 2746632 2271879 2319914 2123242 3826670 2439992 4259420 3594090 7772987 2922591 2329218 3101200 2437358 5198028 3330487 2121550 1936638 3987712 2552359 2931761 3553958 3860825 Vanillic acid + O-sulfonateHex 234882 287453 48511 298014 171575 74510 74538 0 46950 39235 114501 197641 249703 223161 451015 312088 385042 238612 162081 206906 57715 219754 140018 122872 60974 102634 126298 161094 0 117632 Verbascose 0 0 9800 112388 0 11935 441067 8680 54460 10988 20135 6691 0 0 0 135681 117159 13813 4861 5601 13952 42196 0 6062 5740 0 0 0 0 0 Vincamine 16391308 15951161 3695439 8031842 593769 252865 4943770 667 657992 2942394 350652 3883670 8079379 8241552 11115047 11983774 7065003 643157 1195378 2487956 0 616668 0 3828756 688932 0 348627 543610 0 113519 Vinetorin 32200398 12564325 1987544 27046010 2032201 16975364 10762709 2851234 10225407 15715986 2698995 12830392 17461702 7957758 1379774 18247326 151720 2221957 1349598 747781 10213 0 2554609 15752989 1242719 0 1853449 3089346 0 3681312 Voacristine 231276 183691 181721 209596 125389 85192 126712 32928 90038 159786 90603 101659 64665 75785 237447 143250 237211 140900 91750 128415 79546 112846 0 104896 89647 624255 170246 152202 479969 100565 Vulpinic Acid 4294348 5532804 5762761 5634332 6184842 1656032 2923692 1485997 3036835 4294588 1935092 2752316 2677131 2877350 3794399 2521916 4399767 1737277 1810328 2570976 2301373 3461746 3507176 4367792 2282585 2015123 4108851 2954742 2451427 2727326 Willardiine 1616530 337428 789094 1682866 893331 2783041 583138 79747 1564804 1381562 225512 10407 2069817 137912 1270277 2842 141594 191328 136069 412998 111377 409474 1644490 219175 1090339 406228 91279 185673 3669 3260 Willardiine_2 399945 211622 190079 509565 160789 461042 583138 294507 294188 213812 218933 560607 485448 489658 1270277 444449 1157746 644447 359304 782636 271514 653570 440880 664640 1090339 269542 664864 431898 480495 328515 Xanthine 854391 527897 1464904 2554461 1720875 655256 792949 396610 867454 3659800 2731361 1770462 3706274 2493354 2064205 411827 2054657 1383104 2017112 956046 1411690 4022805 1801876 1746144 245164 90995 547299 608904 6834724 1293586 Xanthone 684258 1488812 641963 534219 424358 264164 592815 19258 63206 152859 592611 243604 256466 232920 1157022 6341370 2620673 705153 230390 476119 28215 156298 269520 128707 132230 4485972 354370 523826 83409 276083 Xanthosine-5'-monophosphate 6204582 7930425 4211424 9139387 1144313 6457454 5558856 0 2869444 1506244 2733242 2012615 4494830 4663134 11380578 6348983 18762978 1562732 3098663 2725164 157737 20168330 1192764 491755 3193970 14816 297638 3069137 102415 8294967 XYLITOL 1776316 5630126 567635 2457493 962501 413961 496483 1074546 230625 251323 364320 302239 547618 693758 9466012 1104747 15702276 1016731 412515 860643 400843 8635405 5877718 589347 495904 1172682 958724 838777 6319116 4440044 Zearalenone 215098 1449938 280056 645692 379643 71282 0 660 25154 77337 509214 94901 173089 92804 172576 399058 329588 128343 25129 26764 89360 804174 25130 219424 81124 158027 64501 164647 72600 40846 Zileuton 218393 0 0 0 0 0 0 0 0 2816 145956 14886 54246 0 725 4955 996 0 0 0 0 28720 8806 24267 0 4386169 0 0 3544705 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (+)-Dihydrokavain (+)-Dihydrokavain_2 (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione_2 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one_2 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one_3 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one_4 (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one_5 (2R)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate_2 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methyl-5-propan-2-ylphenoxy)oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (3aR,4R,5aS,6S,9aR,9bS)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one (3aR,5aR,9bR)-3a-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one (3R)-4,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one (3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one (3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione (3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decane-6-sulfonic acid (3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one_2 (4E)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.0?,?]dodecane-8-carboxylic acid (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid_2 (6Z,10E)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione_2 (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol_2 (Methylsulfanyl)butyl glucosinolate (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid [(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate_2 [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate_2 [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate_2 [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate [(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate [(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate [3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate [8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate 1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-piperazino[2,1-b]quinazoline-3,6-dione 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid 1,3,7-Trimethyluric acid 1,3,7-Trimethyluric acid_2 1,3,7-Trimethyluric acid_3 1,4-Butynediol 1,4-Butynediol_2 1,4-Butynediol_3 1,4-Butynediol_4 1,4-Chrysenequinone 1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 1,5-Anhydrosorbitol 1,5-Anhydrosorbitol_2 1,5-Anhydrosorbitol_3 1,5-Anhydrosorbitol_4 1,8-dinitropyrene 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide_2 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone 10-Hydroxycamptothecin 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate 12-HEPE 13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione 13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one 13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one_2 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-hydroxy-4-oxo-3-Quinoline-3-carboxylic acid 1-Hydroxy-2-naphthoic acid 1-Hydroxy-2-naphthoic acid_2 1-Hydroxy-2-naphthoic acid_3 1-Hydroxy-3,6,7-Trimethoxy-2,8-Diprenylxanthone 1-Hydroxy-3,6,7-Trimethoxy-2,8-Diprenylxanthone_2 1-Hydroxy-3,6,7-Trimethoxy-2,8-Diprenylxanthone_3 1-hydroxyanthraquinone 1-Isothiocyanato-4-(methylsulfinyl)-butane 1-METHYLADENOSINE 1-METHYLADENOSINE_2 1-METHYLADENOSINE_3 1-Methylguanosine 1-Methylpseudouridine 1-Methylpseudouridine_2 1-Methylpseudouridine_3 1-naphthalenecarboxaldehyde, 2-hydroxy 1-naphthalenecarboxaldehyde, 2-hydroxy_2 1-naphthalenecarboxaldehyde, 2-hydroxy_3 1-Naphthol 1-Pentanone, 3-hydroxy-1,5-diphenyl- 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one_2 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid 2,2`,4,4`-Tetrahydroxybenzophenone 2,2`,4,4`-Tetrahydroxybenzophenone_2 2,2`,4,4`-Tetrahydroxybenzophenone_3 2',2'-Difluoro-2'-deoxyuridine 2,3,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,8-diol 2',3'-Dideoxyinosine 2,3-Dihydroxybenzoic acid 2,3-Dihydroxybenzoic acid_2 2,3-Dihydroxybiphenyl 2,4-diacetylphloroglucinol 2,4-diaminobenzenesulfonic acid 2',4'-Dihydroxy-4-Methoxychalcone 2',4'-Dihydroxy-4-Methoxychalcone_2 2',4'-Dihydroxy-4-Methoxychalcone_3 2,4-Dihydroxybenzophenone 2',4'-Dihydroxychalcone 2',4'-Dihydroxychalcone_2 2',4'-Dihydroxychalcone_3 2',4'-Dihydroxychalcone_4 2',4'-Dihydroxychalcone_5 2',4'-Dihydroxychalcone_6 2',4'-Dihydroxychalcone_7 2,4-Dinitrophenol 2,4-Dinitrophenol_2 2,4-dinitrotoluene 2,4-dinitrotoluene_2 2',5'-Dihydroxy-4-Methoxychalcone 2',6'-dihydroxy-4'-methoxydihydrochalcone 2-[(2-hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid_2 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 2-[2,6-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxyacetic acid 2-[2,6-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxyacetic acid_2 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid 2-amino-3-[hydroxy-[2-hydroxy-3-[octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid 2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid 2-Chloroadenosine 2-Chloroadenosine_2 2-Chloroadenosine_3 2-Chloronorlichexanthone 2-decyl-3-hydroxypentanedioic acid 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE 2'-Deoxyguanosine 5'-monophosphate 2'-Deoxyinosine 2'-Deoxyinosine_2 2'-Deoxyinosine_3 2'-Deoxyinosine_4 2'-Deoxyinosine_5 2-Deoxyribose 2-Deoxyribose_2 2-hydroxy-4-(4-hydroxyphenyl)butanoic acid 2-Hydroxyanthraquinone 2-Isopropylmalic acid 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid_2 2-Naphthalene sulfonic acid 2-Naphthalene sulfonic acid_2 2-Naphthalene sulfonic acid_3 2-Naphthalene sulfonic acid_4 2-Naphthalene sulfonic acid_5 2-Naphthalenesulfonic acid 2'-O-Methylcytidine 2-OXOADIPATE 2-OXOADIPATE_2 2-OXOADIPATE_3 2-Oxobutyric acid 2-Oxobutyric acid_2 2-Oxobutyric acid_3 2-Oxobutyric acid_4 2-Oxobutyric acid_5 2-Oxoglutaric acid 2-Oxoglutaric acid_2 2-Oxoglutaric acid_3 2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol 2-Thiouridine 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid_2 3,3,4,4,5,5,5-Heptafluoropentanoic acid 3,3,4,4,5,5,5-Heptafluoropentanoic acid_2 3,3,4,4,5,5,5-Heptafluoropentanoic acid_3 3,3,4,4,5,5,5-Heptafluoropentanoic acid_4 3,5-Dihydroxyphenylglycine 3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one_2 3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one 33FTA 33FTA_2 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione 3Alpha-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene 3-Chlorotyrosine 3-Chlorotyrosine_2 3-Chlorotyrosine_3 3-DEHYDROSHIKIMATE 3-DEHYDROSHIKIMATE_2 3-deoxysappanchalcone 3-Hydroxy-3-methylglutaric acid 3-Hydroxy-3-methylglutaric acid_2 3-Hydroxy-3-methylglutaric acid_3 3-HYDROXYBENZYL ALCOHOL 3-Hydroxyglutaric acid 3-Hydroxypyridine 3-Hydroxysebacic acid 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione_2 3-methyl-8,10,20,22-tetraoxa-3-azapentacyclo[15.7.0.0?,??.0?,??.0??,??]tetracosa-1(17),5,7(11),12,18,23-hexaen-14-one 3-Methylxanthine 3-Methylxanthine_2 3-Methylxanthine_3 3-Methylxanthine_4 3-Phospho-D-glycerate 3-Phospho-D-glycerate_2 3-Phospho-D-glycerate_3 3-Phospho-D-glycerate_4 4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid 4,4`-Thiodiphenol 4,4`-Thiodiphenol_2 4,4`-Thiodiphenol_3 4,4`-Thiodiphenol_4 4,4`-Thiodiphenol_5 4,4`-Thiodiphenol_6 4,4`-Thiodiphenol_7 4,4`-Thiodiphenol_8 4,4`-Thiodiphenol_9 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one_2 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one_3 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol 4-Acetamidobutyric acid 4-AMINOBUTANOATE 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid_2 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid_3 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid_4 4-Hydroxy-6-methyl-2-pyrone 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one_2 4-Hydroxycinnamic acid 4'-Methoxy-7-O-??-D-glucopyranosyl-8,3'-dihydroxyflavanone 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one 4-Methyldaphnetin 4-methylumbelliferyl acetate 4-nitroquinoline 1-oxide 4-nitroquinoline 1-oxide_2 4-Nitroquinoline 1-oxide 4-Nitroquinoline 1-oxide_2 4-O-Methylphloracetophenone 4-PYRIDOXATE 4-Quinolinecarboxylic acid 4-Thiouridine 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid_2 5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0?,?.0?,??]pentadec-1(15)-en-14-one 5,6,7-Trimethoxycoumarin 5,6-DIHYDROURACIL 5,7-Dihydroxy-2,6,8-trimethylchromone 5,7-Dihydroxyflavanone 5,7-Dihydroxyflavanone_2 5,7-Dihydroxyflavanone_3 5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid 53FTA 53FTA_2 5Alpha-Cholestanol 5-Aminolevulinic acid 5-Chlorodivaricatinic acid 5-Chloroorsellinic acid 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one_2 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5-Hydroxymethylcytidine 5-Hydroxymethylcytidine_2 5-Hydroxymethylcytosine 5-Methoxypsoralen 5-Methoxypsoralen_2 5-Methoxypsoralen_3 5-Methoxypsoralen_4 5-Methoxypsoralen_5 5'-Methylthioadenosine 5'-O-Methylthymidine 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one 6,8-Dimethyl-4-hydroxycoumarin 6-Ethoxy-2-mercaptobenzothiazole 6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one 6-methoxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one 6-Phospho-D-gluconic acid 6-PHOSPHOGLUCONIC ACID 7,3',4'-Trihydroxyflavone 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 7-Methylsulfinylheptyl isothiocyanate 8-(3-methoxy-2-(methoxycarbonyl)phenyl)octanoic acid 8-(3-methoxy-2-(methoxycarbonyl)phenyl)octanoic acid_2 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid 9-Chloro-perfluorononanoic acid 9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 9-methanesulfinylnonanoic acid 9'-methylprotocetraric acid A alpha C A alpha C_2 Abscisic acid Abscisic acid_2 Acacetin Acamprosate Acamprosate_2 Acamprosate_3 Acid Orange 7 (free acid) Acid Orange 7 (free acid)_2 Aconitic acid Aconitic acid_2 Actrarit Adenine ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE Adonitol afzelechin Ala-Ala Alanine Alizarin Alizarin_2 Alizarin_3 aloenin aloenin_2 alpha-D-Glucose-1,6-diphosphate alpha-guaiaconic acid alpha-L-(-)-Fucose 1-phosphate bis(cyclohexylammonium) salt Altanserin altenusin Amlexanox Amlexanox_2 Amlexanox_3 Anhydrobrazilic Acid Anhydrobrazilic Acid_2 Anhydrobrazilic Acid_3 Anhydrobrazilic Acid_4 Anhydrobrazilic Acid_5 Apigeninidin Apiin Arabinofuranosyluracil Arbutin ASCORBIC ACID Ascorbic acid Ascorbic acid_2 Ascorbic acid_3 Ascorbic acid_4 Aspartate Asp-Glu Asp-Glu_2 Atropine Atropine_2 AZELAIC ACID Benzoic acid + 2O, O-Hex berberine chloride berberine chloride_2 berberine chloride_3 Bergenin Bisphenol S Bisphenol S_2 Brugierol (Not validated) Buellin Butalbital Butylparaben C12H14O11S C12H14O8 C12H18O4 C12H22O9 C12H22O9_2 C12H22O9_3 C13H12O5 C14-SAS (TENTATIVE) C19H30O8 C22H22O8 C22H36O6 C27H46O14 C6H12O4 C7H13NO4 Caffeic acid hexoside Caffeine calceolarioside A Calycin Camalexin Camalexin_2 Canarione Capsaicin Carbocysteine Carbocysteine_2 carviolin Catechin CDP Cearoin Cefixime Chiodectonic acid Chiodectonic acid_2 Chloramphenicol Chloramphenicol_2 Chloramphenicol_3 Chloridazon Chloridazon_2 Chloridazone-desphenyl cis,cis-Muconic acid cis-Aconitate cis-Aconitate_2 CITRACONIC ACID CITRACONIC ACID_2 Citraconic acid Citraconic acid_2 Citramalic acid Citric acid Citric acid_2 Cladribine Clavulanic acid Clobenpropit Colchicine conocarpan Coralyne Chloride Cortisone Coumaroyl quinic acid (isomer of 758, 759) Coumaroyl quinic acid (isomer of 759, 760) Creatinine Creatinine_2 Curcumin Cyclamate Cystine Cytarabine Cytarabine_2 Cytidine 5'-diphosphocholine D-(-)-Gulono-gamma-lactone D-(-)-quinic acid D-(+)-Malic acid DANTHRON DANTHRON_2 Dehydrorotenone Deoxysappanone B 7,3'-Dimethyl Ether DEOXYURIDINE Derrustone D-Erythrose-4-phosphate D-Erythrose-4-phosphate_2 D-Erythrose-4-phosphate_3 D-GLUCONATE D-GLUCONATE_2 D-GLUCONATE_3 D-GLUCOSAMINE 6-PHOSPHATE D-Glucosamine-6-phosphate D-GLUCOSE-6-PHOSPHATE Dichlorophen Dihydro-4,4-dimethyl-2,3-furandione Dihydroresveratrol Dihydroresveratrol_2 Dihydroxyacetone phosphate DIHYDROXYMANDELIC ACID Dihydroxy-Valerate Dimethachlor OXA Dimethenamide ESA Dipteryxin Disaccharides ((2Methyl-Hex)-Pen) Diuron-desmethyl Djenkolic Acid Djenkolic Acid_2 DL-3-Aminoisobutyric acid DL-Liquiritigenin DL-Liquiritigenin_2 Dodecyl sulfate D-RIBOSE 5-PHOSPHATE D-RIBOSE 5-PHOSPHATE_2 Duartin, Dimethyl Ether Ecgonine Ecgonine_2 Ecgonine_3 Enterolactone Epiafzelechin Trimethyl Ether esculetin ETHANOLAMINE PHOSPHATE ETHYL 3-INDOLEACETATE Ethyl-beta-glucuronide Ethyl-beta-glucuronide_2 Ethyl-beta-glucuronide_3 Ethyl-beta-glucuronide_4 eudesmin Everninic Acid Famotidine Fenoldopam Fenoldopam_2 Flavanone base + 6O Flavanone base + 6O_2 Flavanone base + 6O_3 fluconazole Fludioxonil Flufenacet ESA Flufenacet ESA_2 Flufenacet ESA_3 Flufenamic acid Flurtamone Fragilin Fragilin_2 FT-OH FT-OH_2 FT-PFSA FT-PFSA_2 FT-thioether FT-thioether_2 FT-thioether_3 FT-thioether_4 FT-thioether_5 FT-thioether_6 FT-thioether_7 FT-thioether_8 FT-thioether_9 FT-thioether_10 FT-thioether_11 Fumaric acid Fumaric acid_2 Fumaric acid_3 Gallic acid hexoside gamma-Aminobutyric acid gamma-Glutamylglutamine gamma-Glutamylglutamine_2 gamma-Glutamylleucine Gangaleoidin Geniposide (Not validated) Genistein Glucobrassicin (Indol-3-ylmethylglucosinolate) Glucocheirolin Glucoibarin Glucoiberin (3-methylsulfinylpropylglucosinolate) GLUCONIC ACID GLUCONIC ACID_2 Gluconic acid-gamma-lactone Gluconic acid-gamma-lactone_2 Gluconic acid-gamma-lactone_3 Gluconic acid-gamma-lactone_4 Gluconic acid-gamma-lactone_5 Glucosamine-6-phosphate Glutamic acid Glutamine Glu-Thr Glyceric acid GLYCINE GLYCINE_2 Glycitein Glycitein_2 Glycitein_3 Glycitein_4 Glycitein_5 Glycitein_6 Glycitein_7 Glycitin Glycitin_2 Glycolic acid Glycolic acid_2 Glycolic acid_3 Goniothalenol Goniothalenol_2 Griseofulvic Acid Griseofulvic Acid_2 Griseofulvin GUANINE GUANINE_2 Guanosine Guanosine cyclic monophosphate Halometasone Hesperetin HIPPURATE Histamine Histamine-trifluoromethyltoluide Homoarginine Homoserine Homovanillic acid Hydroxyprogesterone Hypoxanthine Indarubicin Indole-3-carboxylic acid Indole-3-pyruvic acid Indoxyl sulfate Indoxyl sulfate_2 Indoxyl sulfate_3 INOSINE IRIGENIN IRIGENIN_2 Irisxanthone Isobutyric acid Isorhamnetin Isorhynchophylline Kanakugiol KOBUSONE KUHLMANNIN L-2-Aminoadipic acid L-2-Aminoadipic acid_2 L-5-Oxoproline Lactitol Lagochilin Lapachol L-Cysteine Sulfinic acid L-Cysteine Sulfinic acid_2 L-Cysteine Sulfinic acid_3 Letrozol LEVODOPA LEVODOPA_2 Linezolide Linezolide_2 Linoleic acid Linoleic acid_2 Lipoic acid Lipoic acid_2 Lipoic acid_3 Lipoic acid_4 Lipoic acid_5 LL-2,6-DIAMINOHEPTANEDIOATE L-LYSINE L-Norvaline L-Norvaline_2 L-Norvaline_3 L-Norvaline_4 Loganin maesopsin Malate Maleamic acid Maleamic acid_2 Maleamic acid_3 Maleic acid Malic acid Malonic acid Malonic acid_2 Malonic acid_3 maltotriose Mannitol Mannose MCPB Medicagenic acid MEF-Glu Metazachlor OXA Methionine Methionine_2 Methoxybenzenediol + O-Hex methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate_2 methyl (2R)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]-2-hydroxyacetate methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate_2 methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate_2 methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate methyl dichloroasterrate Methyl-3-[(2-nitrobenzoyl)amino]benzoate Methyl-beta-galactopyranoside Methyl-beta-galactopyranoside_2 Methylxanthoxylin Metsulfuron-methyl Milrinone MMV006239 MMV020321 MMV202458 MMV202458_2 MMV676431 MMV676431_2 MMV688330 Mucic acid Mucic acid_2 m-Xylene-4-sulfonic acid Mycophenolic acid N-(2,5-dioxocyclopentyl)acetamide N-(2,5-dioxocyclopentyl)acetamide_2 N-(2-Furoyl)glycine N-(2-Furoyl)glycine_2 N2,N2-Dimethylguanosine N-2-Fluorenylacetamide N-2-Hydroxycyclopentyladenosine N6-(DELTA2-ISOPENTENYL)-ADENINE N6-(DELTA2-ISOPENTENYL)-ADENINE_2 N6-(DELTA2-ISOPENTENYL)-ADENINE_3 N6-(DELTA2-ISOPENTENYL)-ADENINE_4 N-Acetyl Mesalazine N-Acetyl Mesalazine_2 N-Acetyl Mesalazine_3 N-Acetylaspartic acid N-Acetylaspartylglutamic acid N-Acetylglucosamine N-Acetylmuramic Acid N-Acetylmuramic Acid_2 N-ACETYLNEURAMINATE N-Acetylneuraminic acid N-acetyl-O-methyltyrosine Naringenin naringenin NCGC00017248-12!2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione NCGC00094874-06!7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one NCGC00169010-02_C18H18O9_Naphtho[2,3-c]furan-1(3H)-one, 8-(beta-D-glucopyranosyloxy)-9-hydroxy- NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl- NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl-_2 NCGC00169146-02!2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol NCGC00169773-02_C20H28O10_4-Vinylphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside NCGC00179845-03!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one NCGC00180305-02! NCGC00180305-02!_2 NCGC00180625-03!3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one NCGC00180648-02!(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid NCGC00180856-03!5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one NCGC00347404-02_C15H20O8_4-Acetyl-3-hydroxy-5-methylphenyl beta-D-glucopyranoside NCGC00380168-01!3-[2-(2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-6-methylphenoxy]-5-methylbenzene-1,2-diol NCGC00380242-01_C30H42O9_Card-20(22)-enolide, 1,3-bis(acetyloxy)-14,15-epoxy-7,21-dihydroxy-4,4,8-trimethyl-, (1alpha,3alpha,7alpha,9xi,13alpha,15beta,17alpha)- NCGC00380243-01! NCGC00380394-01!methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate NCGC00380394-01!methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate_2 NCGC00380526-01_C22H30O6_1-Naphthalenecarboxylic acid, 3-(acetyloxy)-5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-8a-(hydroxymethyl)-5,6-dimethyl- NCGC00380546-01_C35H54O14_ NCGC00380550-01_C24H40O5_4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid NCGC00380558-01_C19H24O7_2-Propenoic acid, 2-methyl-, (3aR,4S,6R,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-6,9-dihydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester NCGC00380716-01_C19H30O6_(2E)-3-(4-Acetoxy-2,3-dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)acrylic acid NCGC00380736-01_C21H30O3_(2E,4E)-5-{(1S,2R,4aS,5S,8S,8aS)-2-[(2E)-2-Buten-2-yl]-5-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-2,4-pentadienoic acid NCGC00380738-01!3,5-dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)- NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-_2 NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-_3 NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-_4 NCGC00380761-01_C11H14N4O5_6H-Purin-6-one, 1,9-dihydro-9-(3-O-methylpentofuranosyl)-_5 NCGC00380815-01_C31H42O7_5-Heptenoic acid, 2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17E)-16-(acetyloxy)-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methyl-, (2E)- NCGC00380876-01_C29H38O14_Methyl 1,4-bis(beta-D-glucopyranosyloxy)-3-(3-methyl-2-buten-1-yl)-2-naphthoate NCGC00380910-01_C15H17NO5_2,6-Piperidinedione, 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]- NCGC00380910-01_C15H17NO5_2,6-Piperidinedione, 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]-_2 NCGC00380914-01_C32H38O17_alpha-D-Glucopyranoside, 3,6-bis-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl NCGC00381018-01![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate NCGC00381160-01_C14H12O6_Spiro[cyclopent-4-ene-1,1'(3'H)-isobenzofuran]-3,3'-dione, 2,4'-dihydroxy-6'-methoxy-5-methyl- NCGC00381207-01_C20H28O5_2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]acetyl]- NCGC00384544-01!2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid NCGC00384544-01!2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid_2 NCGC00384627-01! NCGC00384669-01![7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate NCGC00385014-01!(E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one NCGC00385431-01!2-(1,2-dihydroxyethyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid NCGC00385630-01![6-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate NCGC00385639-01_C16H24O7_ neobavaisoflavone Neoglucobrassicin (1-Methoxy-3-indolylmethyl glucosinolate) N-epsilon-Acetyllysine N-Formylmethionine N-Formylmethionine_2 N-Formylmethionine_3 N-Formylmethionine_4 N-Formylmethionine_5 N-Fructosyl gamma-glutamyl-S-methylcysteine NIACIN Nicosulfuron N-Isovalerylglycine N-Methylglutamic acid N-Methyllysine N-Methyllysine_2 Nornotatic acid Obtusaquinone Obtusatic acid Obtusatic acid_2 Obtusatic acid_3 Ochrephilone Omeprazole Omeprazole_2 ONONETIN OPFC-perfluoroalkyl_sulfate OPFC-perfluoroalkyl_sulfate_2 OPFC-perfluoroalkyl_sulfate_3 O-Phosphocolamine O-Phosphoserine Ornidazole Ornithine Ornithine_2 Orthanilic acid Oseltamivir carboxylate Oxaloacetic acid Oxaloacetic acid_2 Pangamic Acid Sodium Pangamic Acid Sodium_2 Pantethine Parietinic acid pencolide pencolide_2 peniprequinolone Per?uoro-3,5-dioxahexanoic acid Perfluoro-2-(perfluoromethoxy)propanoic acid Perfluorobutane sulfonamido amine Perseitol Perseitol_2 Perseitol_3 Pesticide1_Acephate_C4H10NO3PS_O,S-Dimethyl acetylphosphoramidothioate Pesticide2_Thiophanate-methyl_C12H14N4O4S2_ Pesticide3_Diflubenzuron_C14H9ClF2N2O2_N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea_2 Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea_3 Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea_4 Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea_5 Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- Pesticide4_Flonicamid_C9H6F3N3O_N-(Cyanomethyl)-4-(trifluoromethyl)nicotinamide Pesticide4_Pyrimethanil_C12H13N3_2-Pyrimidinamine, 4,6-dimethyl- Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile PFAP-FT_diPAP PFAP-PAP PFAP-PAP_2 PFAP-PAP_3 PFCA-H PFCA-H_2 PFCA-H_3 PFCA-H_4 PFCA-H_5 PFCA-H_6 PFCA-H_7 PFCA-H_8 PFCA-H_9 PFCA-H_10 PFCA-pentafluorosulfide PFCA-pentafluorosulfide_2 PFCA-unsaturated PFCA-unsaturated_2 PFCA-unsaturated_3 PFCA-unsaturated_4 PFCA-unsaturated_5 PFCA-unsaturated_6 PFCA-unsaturated_7 PFCA-unsaturated_8 PFCA-unsaturated_ether PFCA-unsaturated_ether_2 PFOH-unsaturated PFSA-carbonyl PFSA-H PFSA-H_2 PFSA-H_3 PFSA-unsaturated PFSM-alcohol PFSM-amine PFSM-amine_2 PFSM-amine_3 PFSM-amine_4 PFSM-amine_5 PFSM-ammonio PFSM-ammonio_2 PFSM-ammonio_3 PFSM-ammonio_4 PFSM-ammonio_5 PFSM-ammonio_6 PFSM-ammonio_7 PFSM-ammonio_8 PFSM-ammonio_9 PFSM-ammonio_10 PFSM-ammonio_N_CMAmP_FT_FOSA PFSM-ammonio_N_CMAmP_FT_FOSA_2 PFSM-ammonio_N_CMAmP_FT_FOSA_3 PFSM-carboxylic_acid PFSM-carboxylic_acid_2 PFSM-perfluoroalkyl_sulfonamide_Et PFSM-perfluoroalkyl_sulfonamide_Et_2 PGE2 Phenylbenzimidazole sulfonic acid Phenyl-butyryl-glutamine Phlorobenzophenone Phlorobenzophenone_2 Phlorobenzophenone_3 Phlorobenzophenone_4 Phlorobenzophenone_5 Phosphatidylethanolamine lyso 18 Phosphatidylethanolamine lyso 20 Phosphatidylethanolamine lyso 22 Phosphatidylethanolamine lyso alkenyl 16 Phosphatidylethanolamine lyso alkenyl 18 Phosphatidylinositol lyso 18 Phosphatidylinositol lyso 18_2 Phosphatidylserine 18 Phosphoenolpyruvic acid Phosphoenolpyruvic acid_2 Phosphoric acid Phosphoric acid_2 Phthalamic acid Physcion PHYSOSTIGMINE SALICYLATE picein picein_2 picein_3 picein_4 picroside II Pidotimod Piplartine Piplartine_2 Procysteine Procysteine_2 Procysteine_3 Procysteine_4 Proline Proline-hydroxyproline Proline-hydroxyproline_2 Propachlor ESA Propachlor ESA_2 Propachlor ESA_3 Propanil Prostaglandin E1 Protocetraric acid Prunin P-Toluenesulfonic acid PURPUROGALLIN-4-CARBOXYLIC ACID PYRIDOXINE PYRIDOXINE_2 PYROGALLIN Pyroglutamic acid Pyroglutamic acid_2 Pyruvate Pyruvic acid Pyruvic acid_2 Pyruvic acid_3 Pyruvic acid_4 Quebrachitol Quercetin Pentamethyl Ether Quercitrin QUINATE Quinolinic Acid Quinolinic Acid_2 Quinolinic Acid_3 Quinolinic Acid_4 R-3-Amino-5-(methylthio)pentanoic acid R-3-Amino-5-(methylthio)pentanoic acid_2 rhein rhodioloside Rhodocladonic acid Rhodocladonic Acid Ribose Ribose-5-phosphate Ribose-5-phosphate_2 Ribose-5-phosphate_3 Roquefortine C Rosigltazone Rosigltazone_2 ROSMARINIC ACID ROTENONE Saccharin Santonin Santonin_2 Sappanone A Dimethyl Ether Sappanone A Dimethyl Ether_2 Sappanone A Dimethyl Ether_3 Silibinin Sinapinic acid Sinapinic acid_2 Sinapinic acid_3 Sinapinic acid_4 Sinapyl alcohol skimmin sn-Glycerol 3-phosphate sn-Glycerol 3-phosphate_2 sn-Glycerol 3-phosphate_3 sorbicillin SPA-9C (TENTATIVE) SPA-9C (TENTATIVE)_2 SPECTINOMYCIN suberosin suberosin_2 SUCROSE SUCROSE_2 Sulfadimethoxine Sulfamethoxazole sulfite (Sodium sulfite) Tartaric acid TAURINE Taurine Taurocholic acid Taxifolin Taxifolin_2 taxifolin taxifolin_2 Theanine Theanine_2 THEOPHYLLINE THEOPHYLLINE_2 THEOPHYLLINE_3 THEOPHYLLINE_4 THEOPHYLLINE_5 THEOPHYLLINE_6 Thiabendazole THIAMINE thielavin B Thiopental Threonic acid Thymidine THYMIDINE 5'-MONOPHOSPHATE Thymidine-3',5'-cyclic monophosphate sodium salt Thymidine-3',5'-cyclic monophosphate sodium salt_2 THYMINE Topiramate Toradol Toradol_2 trans-5-O-Caffeoylquinic acid Triacetyl resveratrol Trihydroxy-Flavone TxB2 UNII-UGT5535REQ URACIL URACIL_2 Uric acid Uric acid_2 Uridine (Not validated) Uridine 5_-triphosphate Uridine 5'-diphosphate Uridine 5'-monophosphate URIDINE-5-MONOPHOSPHATE Ursinoic Acid Valaciclovir Vanillic acid + O-sulfonateHex Verbascose Vincamine Vinetorin Voacristine Vulpinic Acid Willardiine Willardiine_2 Xanthine Xanthone Xanthosine-5'-monophosphate XYLITOL Zearalenone Zileuton METABOLITES_END #END