#METABOLOMICS WORKBENCH jfolz_20180924_095824 DATATRACK_ID:1514 STUDY_ID:ST001062 ANALYSIS_ID:AN001736 PROJECT_ID:PR000712 VERSION 1 CREATED_ON September 24, 2018, 3:41 pm #PROJECT PR:PROJECT_TITLE Nit1 Arabidopsis knockout PR:PROJECT_TYPE Untargeted Mass Spectrometry PR:PROJECT_SUMMARY Arabidopsis tissue with knockout of Nit1 gene analyzed for disruptions in PR:PROJECT_SUMMARY metabolism. Polar and non-polar metabolites were measured using HILIC PR:PROJECT_SUMMARY chromatography and C18 chromatography PR:INSTITUTE University of California, Davis PR:LABORATORY Oliver Fiehn PR:LAST_NAME Folz PR:FIRST_NAME Jacob PR:ADDRESS 451 Health Science Drive, Davis, CA 95616 PR:EMAIL jfolz@ucdavis.edu PR:PHONE 7155636311 PR:FUNDING_SOURCE MCB-1153491 PR:CONTRIBUTORS Thomas D. Niehaus, Jenelle Patterson, Danny C. Alexander, Jacob S. Folz, Michal PR:CONTRIBUTORS Pyc, Brian S. MacTavish, Robert T. Mullen, Oliver Fiehn, Steven D. Bruner, and PR:CONTRIBUTORS Andrew D. Hanson #STUDY ST:STUDY_TITLE Arabidopsis Nit1 knockout metabolomics ST:STUDY_SUMMARY Glutathione (GSH) is a tripeptide that is implicated in various crucial ST:STUDY_SUMMARY physiological processes including redox buffering and protection against heavy ST:STUDY_SUMMARY metal toxicity. GSH is abundant in plants, with reported intracellular ST:STUDY_SUMMARY concentrations typically in the 1-10 millimolar range. Various aminotransferases ST:STUDY_SUMMARY can inadvertently transaminate the amino group of the γ-glutamyl moiety of GSH ST:STUDY_SUMMARY to produce deaminated glutathione (dGSH), a metabolite damage product. It was ST:STUDY_SUMMARY recently reported that an amidase known as Nit1 participates in dGSH breakdown ST:STUDY_SUMMARY in mammals and yeast. Plants have a hitherto uncharacterized homolog of the Nit1 ST:STUDY_SUMMARY amidase. We show that recombinant Arabidopsis Nit1 (At4g08790) has efficient ST:STUDY_SUMMARY amidase activity towards dGSH. Ablating the Arabidopsis Nit1 gene causes a ST:STUDY_SUMMARY massive accumulation of dGSH and other marked changes to the metabolome. All ST:STUDY_SUMMARY plant Nit1 sequences examined had predicted plastidial targeting peptides with a ST:STUDY_SUMMARY potential second start codon whose use would eliminate the targeting peptide. In ST:STUDY_SUMMARY vitro transcription/translation assays show that both potential translation ST:STUDY_SUMMARY start codons were used and subcellular localization of GFP fusions confirmed ST:STUDY_SUMMARY both cytosolic and plastidial localization. Further, we show that Arabidopsis ST:STUDY_SUMMARY enzymes convert GSH to dGSH at a rate of 2.8 pmol min-1 mg-1 in vitro. Our data ST:STUDY_SUMMARY demonstrate that plants have a dGSH repair system that is directed to at least ST:STUDY_SUMMARY two subcellular compartments via the use of alternative translation start sites. ST:INSTITUTE University of California, Davis ST:LAST_NAME Folz ST:FIRST_NAME Jacob ST:ADDRESS 451 Health Sciences Dr., Davis, CA, 95616 ST:EMAIL jfolz@ucdavis.edu ST:PHONE 7155636311 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Arabidopsis thaliana SU:TAXONOMY_ID 3702 SU:AGE_OR_AGE_RANGE 3-4 weeks #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - A1_1 Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - A2_2 Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - A3_3 Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - A4_4 Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - A5_5 Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - A6_6 Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - B1_7 Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - B2_8 Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - B3_9 Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - B4_10 Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - B5_11 Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - B6_12 Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves SUBJECT_SAMPLE_FACTORS - C1_13 Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - C2_14 Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - C3_15 Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - C4_16 Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - C5_17 Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - C6_18 Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - D1_19 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - D2_20 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - D3_21 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - D4_22 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - D5_23 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - D6_24 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - E1_25 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - E2_26 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - E3_27 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - E4_28 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - E5_29 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - F1_30 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - F2_31 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - F3_32 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - F4_33 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - F5_34 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - A1_35 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - A2_36 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - A3_37 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - A4_38 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - A5_39 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - A6_40 Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - B1_41 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - B2_42 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - B3_43 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - B4_44 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - B5_45 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant SUBJECT_SAMPLE_FACTORS - B6_46 Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant #COLLECTION CO:COLLECTION_SUMMARY For metabolic analysis, samples were immediately frozen in liquid nitrogen, CO:COLLECTION_SUMMARY powdered, lyophilized, and stored at -80°C until analysis. CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY Plants of either wild type or knockout genotype were grown on 1/2 MS media for TR:TREATMENT_SUMMARY 3-4 weeks, or grown on soil for 4 weeks. TR:PLANT_LIGHT_PERIOD 12:12h #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples (10 mg lyophilized plant tissue) were extracted using biphasic SP:SAMPLEPREP_SUMMARY extraction technique adapted from Matyash et al. 2008. In summary 225 µL LC-MS SP:SAMPLEPREP_SUMMARY grade methanol was added to lyophilized plant tissue in 2 mL Eppendorf tube, SP:SAMPLEPREP_SUMMARY vortexed for 10 seconds, followed by addition of 750 µL methyl tert-butyl ether SP:SAMPLEPREP_SUMMARY (MTBE). Each sample was then vortexed for 10 seconds, shook on orbital shaker at SP:SAMPLEPREP_SUMMARY maximum speed for six minutes, followed by addition of 188 µL LC-MS grade SP:SAMPLEPREP_SUMMARY water. Finally, each sample was vortexed for 10 seconds and centrifuged for 2 SP:SAMPLEPREP_SUMMARY minutes at 14,000 rpm. The resultant two-phase extract was aliquoted into four SP:SAMPLEPREP_SUMMARY clean 1.5 mL Eppendorf tubes. The result was two 350 µL aliquots of MTBE phase SP:SAMPLEPREP_SUMMARY (top), and two 110 µL aliquots of methanol/water phase (bottom). Extraction was SP:SAMPLEPREP_SUMMARY carried out at 4°C. All extract tubes were dried under vacuum and frozen at SP:SAMPLEPREP_SUMMARY -80°C until LC-MS/MS analysis. Lipidomics analysis followed methods of Cajka et SP:SAMPLEPREP_SUMMARY al. 2017. Briefly, extract from one aliquot of MTBE phase was resuspended in 110 SP:SAMPLEPREP_SUMMARY µL methanol/toluene (9:1, v/v), vortexed for 10 seconds, centrifuged for 2 SP:SAMPLEPREP_SUMMARY minutes at 14,000 rpm, transferred to HPLC vial, and stored at 4°C until SP:SAMPLEPREP_SUMMARY LC-MS/MS analysis. Gradient, internal standards, mobile phases, and data SP:SAMPLEPREP_SUMMARY collection methods were identical to Cajka et al. 2017. Sample injection volume SP:SAMPLEPREP_SUMMARY was 3 µL on a Waters Acquity UPLC CSH C18 column (100mm x 2.1mm, 1.7 μm SP:SAMPLEPREP_SUMMARY particle size). A Thermo Vanquish Focused UHPLC system coupled to Thermo Q SP:SAMPLEPREP_SUMMARY Exactive HF mass spectrometer was used for all untargeted analysis. Untargeted SP:SAMPLEPREP_SUMMARY polar metabolomics analysis followed methods of Niehaus et al. 2018. Briefly, SP:SAMPLEPREP_SUMMARY one aliquot of methanol/water phase extract was resuspended in 100 µL SP:SAMPLEPREP_SUMMARY acetonitrile/water (4:1 v/v) with internal standards including 5 µg/ml SP:SAMPLEPREP_SUMMARY Val-Tyr-Val. Analysis was carried out using Waters Acquity UPLC BEH Amide (150mm SP:SAMPLEPREP_SUMMARY x 2.1 mm id, 1.7 μm particle size) column with identical mobile phase, SP:SAMPLEPREP_SUMMARY gradient, injection volume, and data collection to Niehaus et al. 2018. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC chromatography 17 minute run. Positive and Negative mode. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) CH:FLOW_GRADIENT The gradient started at 100% B for 2 minutes, then brought to 70% B by 7.7 CH:FLOW_GRADIENT minutes, 40% B by 9.5 minutes, back to 100% B by 12.75 minutes and held at 100% CH:FLOW_GRADIENT B until 17 minutes. CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 45 CH:SOLVENT_A water with 10 mM ammonium formate, and 0.125% formic acid CH:SOLVENT_B was LC-MS grade 95:5 v/v acetonitrile/water with 10 mM ammonium formate and CH:SOLVENT_B 0.125% formic acid CH:INTERNAL_STANDARD 5ug Val-Tyr-Val+ CH:SAMPLE_INJECTION 5uL CH:WASHING_BUFFER Water:ACN 50:50 CH:TARGET_SAMPLE_TEMPERATURE 4 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Fiehn Lab AN:OPERATOR_NAME Jacob Folz AN:DETECTOR_TYPE Orbitrap AN:ACQUISITION_DATE 04_16_2018 AN:DATA_FORMAT Data Dependent Acquisition #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:ACQUISITION_DATE 04_16_2018 MS:COLLISION_ENERGY NCE 20.30.40 MS:IONIZATION Positive MS:SCAN_RANGE_MOVERZ 60-900 MS:SCANNING_CYCLE Top 4 ions selected for MS/MS #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples A1_1 A2_2 A3_3 A4_4 A5_5 A6_6 B1_7 B2_8 B3_9 B4_10 B5_11 B6_12 C1_13 C2_14 C3_15 C4_16 C5_17 C6_18 D1_19 D2_20 D3_21 D4_22 D5_23 D6_24 E1_25 E2_26 E3_27 E4_28 E5_29 F1_30 F2_31 F3_32 F4_33 F5_34 A1_35 A2_36 A3_37 A4_38 A5_39 A6_40 B1_41 B2_42 B3_43 B4_44 B5_45 B6_46 Factors Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:Columbai-O_WT | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:SALK_108849C_KO | Treatment:SoilGrown_4weeks | Tissue Type:Leaves Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_4weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:Columbai-O_WT | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant Genotype:SALK_108849C_KO | Treatment:1/2MS-media_3weeks | Tissue Type:Whole Plant (-)-Riboflavin 15476273 6711167 5463981 5200529 6919218 7679257 5149080 5827735 6512898 5222373 5202913 4644069 1685232 1962508 1674422 2503453 1596793 2087110 1036965 1187782 1210383 1058094 1166733 1247915 1116158 1173096 1982073 1463863 1596218 1694824 2327049 1401781 1349466 1540748 1289124 2005382 1623112 1976960 2406608 3380015 1459348 1852855 2227892 1354251 1942696 2153234 (2S,3S)-(-)-3-Phenylglycidol 220392 163690 225570 46130 253037 161593 229511 144224 197930 240136 165141 66762 101589 103446 630705 123960 2749402 79684 647924 441915 174830 580714 169167 1331577 81352 34509 65501 100365 107729 68390 119183 106179 165611 1081531 89948 79065 103353 119772 83702 689600 122462 90275 1604583 699582 91716 155250 (S)-(-)-.alpha.-Methylbenzylamine 1616975 1555222 1535769 1501083 1518112 1461315 952639 1175540 1209079 1382100 1124544 1261472 1029929 775345 908583 762397 679780 874380 471730 389516 619021 545234 482004 584414 503598 746530 624076 702074 514758 476440 572844 524740 489678 459481 720821 493546 541949 582288 856346 690215 631017 609957 620894 630128 696398 931987 .alpha.-Pinene oxide 4956107 5866669 5460047 4898665 4395198 6131822 1009757 3323332 4693228 4804029 5730155 4431509 5189292 5073992 5088841 4067807 4657628 5405313 6228375 5082128 6425968 5083808 4942736 6009134 3154133 3595862 2623033 4033151 3327663 4244389 3662823 3864847 2504051 3889355 1346121 2518563 2946369 2276766 4508369 3781558 4173461 3303015 3740483 4019164 4093406 3706101 .beta.-Methylphenethylamine 5784297 6780600 5609228 5828879 5609869 5278742 2670917 5222558 5678987 5265338 6640237 5522943 3183182 4049012 4922669 2841553 3508740 3879867 1440424 1463067 1233437 1542750 1703115 1658366 2029167 2307328 2767592 1932336 1918542 2478614 2380780 2428568 2190342 2802665 2544405 2195287 2112723 3497531 3934904 3407302 2494979 1879066 1892361 1765784 1817424 3205087 .beta.-Nicotinamide adenine dinucleotide 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 5244100 7939343 8894732 9805089 8577424 7925817 10587690 8715266 8814308 8939335 8451469 7503259 5759745 5193482 5852251 5743196 5949891 4653316 4731708 5656361 4252471 6729016 9365245 8900649 10080018 6106345 9044025 12787186 7719596 9118302 8034605 9515061 8861629 8505611 .beta.-Nicotinamide adenine dinucleotide phosphate 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 297029 610685 865391 815912 1055812 347341 1234965 1106855 493496 1485229 674256 650714 683181 741615 499550 564575 595883 503160 506275 673217 579092 1026966 728589 613515 1362652 553258 443719 1489668 546758 793811 624453 982729 563317 726765 .gamma.-L-Glu-.epsilon.-L-Lys 926547 1079703 1085622 1598488 1274591 1418995 774099 1099642 1167770 1081893 1349955 1165492 635602 599031 1186589 666463 1012372 747752 1300816 730392 828734 1957927 1134418 461155 715938 737701 788868 619442 775423 632284 666640 654416 637233 555616 882262 989690 629866 440392 940132 812851 612573 697076 701876 949956 618924 494204 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine 705331 853258 822900 860050 484909 608400 331895 565410 916637 545787 645076 520343 151623 125484 37490 190615 115371 169867 61146 60270 163264 54108 95223 146756 308561 279755 409779 439071 251383 334358 220296 237597 316129 265128 154554 530560 358506 467195 213500 28641 334859 314659 209524 157238 324101 417625 1,1,3-Trimethylurea 1090038 1884212 1330684 828008 1243411 866008 1380850 1941867 3357366 2710877 2881881 1424359 813783 923881 1003074 738125 529049 890460 1029929 1273030 1619587 1728716 2055610 1843372 994329 1374977 1136275 1272859 899159 1079113 1081359 1210312 1366302 1856776 810092 700079 977799 1208935 1175421 959442 1639485 1731071 1473684 1007399 1908247 1041883 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 7088115 7631810 6436103 8963833 6850105 8177503 2608622 5128669 8275100 6531609 6152821 6292294 757306 331874 527721 568538 194253 542181 205279 329329 507516 107349 223805 399251 360660 502144 713343 845822 501119 724633 939160 685611 594222 389075 699862 777315 1085998 1770748 936373 424725 1056249 477071 435820 929015 792032 993626 1,2-Diamino-2-methylpropane 7655907 6882177 6350084 6691767 6902793 6000790 5158509 7133520 8131380 7004324 7468436 7640055 6455793 5131196 5578422 9029361 5101142 6618877 11028967 16336863 7528024 8469161 8425469 12422765 6300800 4450128 6574535 4374323 6556349 4965258 5313704 5525708 5473174 8548376 6392446 5895867 3059526 3456585 4847057 4703865 5910829 4290738 7295153 6640802 5682398 3869602 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine 10418562 10318652 7786553 11017452 9072142 8015073 3618170 6184719 9856492 6506261 6901867 5955018 542772 362269 526026 505406 184158 478099 218433 224320 331646 113659 167779 331109 660820 821078 942688 911598 629391 832508 762260 912512 945297 440268 753872 1289500 1376045 2523520 904828 472551 909492 624606 766224 982182 1220103 2207913 1,3,5-Benzenetriol 39612915 36661240 38792688 41180945 40660127 38998917 28060648 36044065 39247159 39744862 39534012 36496715 14262148 15507589 17472693 16189168 17556154 15741633 19082594 20061088 13050634 18438053 13375697 17764140 16152406 13012247 15806393 11818989 16202695 12689833 12974296 13661690 13687150 15027263 25404048 24293387 18104278 19089033 29858528 31530180 23931364 16622074 22814634 23266594 20337832 15281017 1,5-Pentanediamine 10694051 10544051 8841952 8841614 10278977 9480977 6722919 9556251 10487823 9022351 8992464 10355108 20152436 20858108 21429180 20728585 20401627 20053941 15386910 16212818 16211899 13695765 15767311 18323119 14281470 12309423 13000009 11697457 13015916 18546375 18464994 18244144 19684542 20412702 8514766 8073364 8260486 7746219 10745934 12280686 12575622 9996738 12132092 12150366 12365389 8602213 1-Cyclohexylethanol 2089207 2653850 2427960 2143668 2910350 2254423 684775 2885424 3848602 2570239 1803567 671589 2164861 2005292 2549320 1838711 1458375 1520147 721501 1495164 1685499 1531230 1202207 1312448 2163784 2975344 2229106 2288134 1676409 539602 1669725 974157 589890 1500292 1963772 2328592 1481411 1943628 2178292 1351819 1264033 1583864 1817530 1181016 1200474 1146046 1-Heptadecanoyl-sn-glycero-3-phosphocholine 8206860 7106404 11227194 8422389 9648698 9127090 5800280 6887686 10326433 9100063 9667643 7370119 2128129 921862 1462404 1538140 1158472 2072557 1420616 4130595 2592702 14450000 1499977 2412854 1547443 2300559 2150401 2971262 2149540 2861245 1911028 2333046 2614651 2247270 1879338 2900824 2516804 2337948 3001786 1846177 2071317 3019511 2174461 2004333 2753862 3617548 1-Hexadecanoyl-sn-glycero-3-phosphocholine 5292917 4280949 3960536 4808659 5790262 3766047 2969984 3662067 7076188 5056259 5540509 5044931 1355461 1380979 1399277 1298929 1283969 1649170 1330635 1244064 1215999 1227740 1252426 1674448 2156026 2063514 2359609 1303640 2065851 1025073 1902737 1110667 2225155 1668355 2003120 2203217 3290766 3761478 1669212 1319337 1989863 1800960 1797742 1346482 2318158 2032174 1-Isothiocyanato-7-(methylsulfinyl)-heptane 12471876 13038830 12200028 11314145 11611167 10898012 11189749 11403027 10963007 11563754 8335897 11147479 33397891 45477304 36565978 49588536 41283625 39527072 14916781 23891385 38869208 19033579 47724287 79880 65904248 85163601 88819752 109935371 337155 97234673 154101375 84550931 69541481 66670717 48921341 60823883 112765974 126097844 24490583 29447491 25994085 36171782 26580328 25765476 25529474 107197514 1-Isothiocyanato-8-(methylsulfinyl)-octane 42029507 58312895 51457693 42258453 50079209 46286004 62095947 47119824 46400646 53568608 36390506 43050439 141984675 150687860 145969758 147400067 128882217 144059125 42751608 68457248 130896571 56328485 140864847 63606626 210450096 216296276 278619837 333830025 323984661 285277133 417910707 254060381 266181756 215742444 150524380 210288405 271257309 338342488 119809448 127512883 87028630 153034871 99123898 76644628 93664489 324430592 1-Kestose 765552 1049189 1377608 1370949 1081450 724496 588344 721523 744905 863936 881071 834049 10000 10000 10000 10000 10000 10000 10000 10000 56092 10000 10000 10000 10000 49746 43718 65420 67185 10000 59771 63426 66874 10000 71118 49538 65343 145989 171624 79260 66371 83501 10000 80488 10000 84177 1-methoxyindole-3-carbaldehyde 6139960 2995560 1600916 2074012 2352454 2516457 1157754 1800551 2499183 2557659 2525609 2780526 2449606 1854311 1189265 1998168 1648816 2210381 709398 894206 1142525 895450 817840 1379562 1728848 1659084 1761212 1927259 1947126 2042778 2575683 2080088 2247330 1988165 56734 2339728 1210462 1597501 2735452 1545689 2513808 2565068 47347 2390246 2751979 1206259 1-Methyladenosine B 8681397 7930340 8721607 7898685 7743979 7760772 5002322 6696345 7746753 6333034 8341307 6218758 3204561 3421722 3081652 3328135 3372287 3190193 2807357 2308740 2541176 2540634 2509127 2550955 4382509 4356129 4643704 4665644 4853991 5001550 5098217 4591365 5031029 4712583 4950826 5208143 3234322 4013622 2547158 2586374 4891294 4498479 5913945 4523907 5734355 3340833 1-Methylhydantoin 9387392 5861117 7083091 4534056 5421203 5931230 2722638 3521496 4729965 3974867 5185075 4649817 1111708 1001226 1199032 1165343 979626 939277 555300 658500 913622 702015 956024 619418 987521 1027827 1354433 1465368 1210190 1296070 1290307 1232816 1211858 1016661 1166274 1014518 1575582 1618851 684926 741566 569060 660219 730677 631633 721951 2005274 1-Methylnicotinamide cation 514380 698014 790034 462718 437560 422602 450951 629327 690701 563511 583601 593729 416328 259448 370678 382984 429223 330191 300292 265770 217058 118187 236761 256031 258671 219702 268981 219047 244605 284713 108180 265823 184315 193280 119925 178911 144334 148970 150434 198796 112378 70426 98858 74347 174470 139848 1-Monostearin 340213 203000 139862 196867 212678 167282 10000 188107 140952 60268 149763 199600 46291 46121 24515 20258 19680 18289 10000 28129 22189 24739 10000 25746 22771 26914 35542 78441 35805 43694 26085 10000 41216 44249 80962 55057 63571 57935 18449 14853 72071 35140 16788 58818 61722 58297 1-Oleoyl-2-acetyl-sn-glycerol 311935 223653 10000 296714 455883 74947 44612 159832 133767 138307 87778 53834 41518 43154 35518 54208 48209 41087 20164 64272 21510 23526 10000 23454 15651 40066 66026 22654 58911 41654 17543 20995 57729 16866 20261 102533 65173 35745 44503 30859 74782 10000 14631 79951 85337 30046 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 829618 794686 867731 1072214 692174 603170 232365 678880 895200 514792 576159 454163 68349 165763 128604 185088 121914 164467 180399 157840 130618 55721 118149 162759 189591 206570 67480 143200 179778 90801 129061 128387 148469 98435 182603 255972 282505 294062 74636 145366 120140 195941 82822 80909 265553 355094 1-Propanamine, N,N-dipropyl- 4410311 5004929 2310625 2343227 2282215 3222266 3927445 3874152 9227497 3564026 4223515 2571130 890174 641624 1245915 664958 1295107 1461240 1267854 887261 3492976 2771206 4872167 928550 712990 1964544 2131783 1322743 852545 1357662 1950775 1505225 1648727 3984021 1102478 1634990 1376677 5691656 1953516 851217 1949485 3004564 1216037 1864024 1792382 2705117 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 1137905 1070842 1023122 1434219 1324653 951564 390398 895681 815338 998984 887875 928788 148130 179645 119408 122849 172566 144492 150826 139927 223422 61013 135993 191821 296053 479149 530475 453296 370134 373913 290671 316808 260234 216643 239117 305356 360577 486472 179393 129736 192006 320421 157378 252403 297658 524134 2-(N-Morpholino)ethanesulfonic acid 8910960 9665076 7629808 2075327 5425860 7979372 7927366 12283314 9542475 8558445 5619747 23544353 2670301471 2618178483 2444063276 2518910009 2420831741 2738398751 2675124633 2641586487 3056656126 2631707380 2878359575 2938903686 2409568558 2661766904 2584890525 2495784355 2500445866 2616411320 2693578070 2614743550 2637258825 2559374617 2640469964 2670181787 2371141753 2375661704 3087879174 2514734081 2882445325 2869809292 2834278476 2770925336 2878312322 2303438611 2-alpha-Mannobiose 293969 396952 211921 232189 321970 347427 306389 461848 500201 464894 476796 505900 949775 1063752 1327143 1391631 1105667 1113506 1042482 858202 895903 909701 810222 950647 538276 307389 609500 486987 529108 357800 490189 484894 304373 624243 1314849 1116641 1182243 811623 2211335 2358122 1110370 716931 1063552 1046508 1579438 996597 2'-Deoxyguanosine 5'-monophosphate 659279 964301 636048 795150 712656 1060662 1048149 930425 693774 810177 841211 928382 148246 198965 204425 437077 301322 193564 576675 592669 374237 483754 440392 406722 404753 160586 419571 463162 337269 371181 345390 383904 271952 289484 622807 542520 517039 582349 691616 590585 454475 660390 613751 459220 475373 732742 2-Furancarboxylic acid 154973 191994 125438 212782 291972 228274 97146 55375 163102 113657 82984 76465 223448 129945 147695 200373 176101 276486 151712 122497 209105 74595 245383 196158 645635 2325541 978364 1900712 330600 811858 759031 660568 306297 289310 2845047 6874575 1050545 3701054 695581 198900 983131 3114071 945800 1015984 1273992 1327622 2-Hexenal 168919 122058 10000 138785 210517 68939 238535 428450 1387101 245710 448956 180352 62173 50007 57424 29674 68535 40619 116373 183775 174311 296419 641413 122569 94849 60307 88555 91981 61116 185875 118639 122367 206666 544903 80158 53153 57636 79355 89706 46476 116495 212593 158051 128935 327679 489148 2-Hydroxyquinoline 7448435 8714967 5920346 5624043 14101680 8567626 8806170 6126234 6241536 9414868 18475590 3909314 7792401 6761528 6418168 7456409 7994244 6470082 6220802 7520218 7370096 8186318 2433726 9361514 7754323 1781567 6676480 2418206 7698975 1538219 1634314 1959180 7670942 7528585 7074108 2483685 10887001 1600992 4786391 7403993 7066046 1955294 8075819 2385563 4611204 2644929 2-Ketobutyric acid 50079 62097 53303 63001 48453 64953 48800 65124 47961 70887 48117 48464 764301 1105151 1165372 1005105 1419019 711880 1192114 1006851 609983 1393077 819522 936717 681492 375085 554839 424014 613621 468740 444413 555099 604257 829107 811805 722567 707045 367465 710485 2152935 738928 627283 934001 795178 704160 689519 2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine 790439 640253 620173 946242 881088 665463 245801 536093 836516 368001 397365 491837 131228 25080 10000 10000 10000 150602 10000 10000 73856 10000 27465 41042 112333 10000 94103 106108 148215 96505 173473 160822 116680 190001 150899 327383 118608 235391 173032 24391 180608 130674 198318 175655 260986 250161 2'-O-Methylguanosine 634950 496727 455707 731463 612688 487293 176898 361421 596398 357787 501834 322767 709590 757690 498404 1442031 724122 1814809 868051 819138 606600 52632 540869 834999 2007660 1740248 2305947 967761 1999239 1494604 2283876 1725610 2204833 2767822 2402471 2538416 735836 832689 997661 615244 2737027 855534 3431916 1527144 3348827 748937 2-Phenylacetamide 905141 1051954 815844 970261 975398 1039285 839710 1227430 1064253 1086880 849896 964261 307091 219419 185285 238487 326055 245321 223613 46027 259841 267524 161911 494058 173147 296703 307018 211896 213664 342764 294380 449009 257226 238705 214285 297855 219887 102398 254927 227468 314318 151667 287227 264871 316876 99353 2-Propenoic acid, 3-(4-methoxyphenyl)- 215809 223488 270590 281966 808769 198640 786335 687604 1210976 131763 672512 767165 3746437 3684510 4776594 3681160 3149346 4628658 881203 1402535 1285150 883735 904056 1574522 1164384 1183095 1171392 957871 1033085 1245998 1195483 1168207 1182810 1469250 6469719 4799160 1544162 1714681 5181706 3836603 5258428 3982725 4858514 5151870 4733479 1139628 2-Pyridylacetic acid 532305 502445 467770 451087 414361 393101 224322 306038 520525 451590 285108 334984 1286470 1817780 750359 1617804 2071721 1848911 1518306 2586351 513573 1032140 470848 1704412 280421 613977 356946 744464 736108 252230 235019 325709 763781 1058962 189281 234843 455755 1114256 542660 1899852 1230884 219630 561447 1692273 815504 289867 3-Aminopyridine 3949588 3886492 4505812 4798079 3993250 3561695 2557645 3301823 4092812 3757006 4081200 3720596 3622238 3101998 3063062 3003582 3269534 3613841 2089283 2477594 2229026 2306724 2497857 2517637 3309617 3266693 3399800 3316712 3736052 3992476 3597258 4220051 4103679 3791822 2585394 2292904 2607249 2946764 2549988 2185961 2906246 2920585 3238448 2975188 3279999 3040101 3-Furancarboxylic acid 380534 427627 457039 358036 224941 137236 113241 540068 151891 176087 571684 633977 8633229 8762234 8429393 7081291 7286364 11206277 2910829 2894609 1942453 2270057 1827324 2032946 20855415 24650378 19347434 27677325 19991507 22491475 19968500 17251834 18229003 20341092 39583771 36290457 10644955 18403104 11930058 8337288 26424857 29689770 32840202 29763229 29610737 10866882 3-Hexen-1-ol, (E)- 3729660 1866968 430086 540157 370128 719731 54302 314047 2050596 796973 2312685 266890 766128 787619 455408 1775948 901889 894125 1341045 1432147 3229453 3986181 1515384 3892482 694472 74813 1348554 630508 995133 836275 954645 669220 2858636 1684916 1010003 1139203 5070551 3940907 1512025 1864276 3600469 801524 1140695 1077483 4067031 3458414 3-Hydroxy-4-methoxycinnamic acid 3994821 4655550 4592242 4927055 4486218 4438623 2596176 4016063 5630690 4338989 4150298 4360066 4144061 3668115 3398460 3368399 3488427 4607216 2933864 3159458 2699613 2125081 2574821 3410860 2719954 3027019 3199344 2156914 3247886 2903105 3943073 2853693 3190133 2838743 4079215 5073494 3215544 3750043 3996540 3741505 4946850 4165543 4461690 5492178 4432924 4142556 3-Hydroxynorvaline 18081040 17357405 15935198 16318476 15559665 14410380 8146606 15084332 17722382 15713268 17155848 16843498 31517771 34804600 40056993 34289253 46050853 31982801 77551 49231235 63986 51814788 30231553 45392863 33341299 23486769 29852521 21777437 34892993 22388798 25326665 26214196 27308439 34996097 65220 41835609 29444149 24223184 28942867 72891365 37209946 31536817 88441 41375268 42864198 30554145 3-Hydroxysebacic acid 756731 599409 644056 723720 529516 646060 407423 505120 400184 673766 575994 388968 444714 429052 424334 329021 344748 201991 189808 187764 212800 228994 615396 243633 205365 199334 493490 436130 240325 178405 161282 178988 217698 302130 363984 601448 657578 306268 790364 574980 288903 264981 200821 358475 486876 737562 3-Methylcytidine 391550 378628 374539 383890 372020 405506 279440 374474 373387 351290 333217 294061 10000 10000 10000 10000 10000 10000 10000 10000 10000 43267 10000 10000 10000 68218 36668 68121 10000 71800 30355 43241 10000 10000 10000 10000 10000 101331 10000 33033 10000 76839 10000 10000 10000 18240 3-Methylhistidine 37060370 35574093 36480992 32853312 35271226 31547268 21070509 34012921 38282580 34707757 37530863 35079163 4909944 5035828 5505422 5511716 5305191 4528283 2911973 3063970 4164816 3044114 376218 3542944 5287512 4689868 4120527 3971427 4816517 3993149 4025888 4262926 4333862 203222 6430266 6991552 5462214 4656952 6164566 7176051 6301492 4954915 5702835 5821940 6306176 5308787 3'-O-Methylcytidine 185252 290987 161267 152156 202122 484773 10000 263211 159687 164418 93516 158210 89122 85675 198385 170529 92070 121256 103890 89769 106392 83335 100894 160277 86241 10000 112535 10000 118014 10000 10000 185672 134755 270678 438177 120910 196081 170043 10000 70763 238631 201662 327491 296180 311632 137990 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid 626962 582541 520645 703321 722634 593767 206364 388383 249301 313801 320375 415078 15507114 19912816 21747159 19534606 20143321 18351863 420224 328101 239890 337724 312504 77036 9389477 6870842 9189586 6341181 10352695 6643381 7630225 7852331 9317475 11350473 178205 236706 331723 375740 444896 480111 186742 139189 206458 255928 168016 162291 4-Acetamidobutyric acid 21036281 5642402 7597587 9724855 5329937 22614260 13267763 13143785 5892469 4865678 11853029 8770090 2020532 5491240 4771487 4624489 7399253 4782346 1098198 1174720 6838243 6905046 3952140 2701943 2949022 3818964 4181527 5344958 1459349 1750910 2431215 1948863 6191673 1879317 4992208 1011768 3028669 1768765 3297579 1163488 2313910 2759675 1789750 1649909 1984536 2186500 4-Amino-1-butanol 2817205 2385043 2420336 1464197 2396854 2717452 688435 1928239 2083332 945051 1519685 1422399 16402996 14527338 16218819 15242855 12487670 13914798 9465306 15170310 13385071 12357371 11916981 11208776 22363497 15688063 20584736 17172666 25440822 15839662 15280983 15940382 19283844 18392901 18949897 13626601 3998955 5742136 3820881 3366111 11418289 9556774 10909804 9532764 10534370 3392931 4-Aminobenzoic acid 34009289 34799623 33925980 32206634 32750259 32466868 20535522 29189492 34766862 34407104 31659171 29376325 41021089 40610876 41757883 37351679 42659288 37696432 53488082 52467931 40904977 53548818 36469175 51647629 27710541 25945930 27061380 23236767 30067925 29727583 28910683 30990351 31883762 32856903 24592971 24883061 25443657 22977315 21497135 23042195 28873956 19786168 29993267 27913737 26836340 24699922 4-Ethylbenzoic acid 272651 360765 183171 212755 275317 357098 241380 201316 334395 423451 269180 280296 1576389 1458002 1696012 1314003 1638560 1660293 602403 340191 372718 445637 210435 790160 365976 434798 487090 473255 350462 635426 485425 576041 292690 671734 2281162 1848081 821206 832165 1782398 1591967 1973726 1612872 1946674 1987878 1635146 220071 4-Guanidinobutyric acid 116306979 104059865 106165391 89412956 103629912 106241934 64047649 97750530 116290904 114833333 106657872 99703775 231712315 241512623 271440806 255846006 283833184 194789951 207030623 217537258 166668740 246177705 197538178 203362005 165561942 123233963 162103897 116730085 166678353 174090979 189503163 187708218 184742102 224173822 151844791 138279477 111767007 101565861 131654055 188195889 225343110 159882262 191390408 210700735 211729704 125058670 4-Hydroxy-3-methoxybenzyl alcohol 4733482 5594705 5061053 5266093 5270017 5181884 4429500 5768284 6211718 5463339 5429050 5351167 9890388 9925674 10811841 9846149 9236843 9660765 7990601 8661700 7318297 9294204 6666464 8628397 6298300 5278411 6311031 6201577 6643221 9270410 9012183 10180382 10095356 9392632 5527126 5244949 6340606 6660142 4708538 4473095 7714906 6118918 8025594 8018079 7378754 6822271 4-Hydroxy-6-methyl-2-pyrone 505377 527827 877377 546199 1010170 608521 639015 343422 661560 750168 859003 735400 291626 325492 274714 295107 210278 310645 323326 326471 345528 271426 336814 363772 285589 224623 333369 375760 353382 374683 377964 440892 335909 310692 574403 408801 471338 357484 364910 234717 406803 463853 485865 425189 478956 210623 4-Hydroxybenzylcyanide 1700856 2218079 2222074 2139888 1810411 1707752 1827002 2530441 1991237 1767550 1725089 1926925 2247458 2633671 2123651 2339631 2064673 2312714 2060522 1949788 2428086 1867227 2240797 2110921 2084681 2075924 2085501 1831220 2130152 2010404 2147969 1712189 1784863 1887056 2089817 2709065 2832320 2765046 2736613 2704010 1906198 2231332 1832415 1861418 1916189 3174865 4-Hydroxymandelonitrile 323743 426448 471252 227919 312838 243518 257136 172616 170844 115778 298885 301351 485190 458657 407675 407662 626895 651047 289507 404625 294286 393496 270317 272503 401987 204835 531765 359246 387191 241451 335621 493814 443988 450612 309163 230485 536126 395318 224554 404058 261173 153016 287595 298892 285121 562879 4-Hydroxypyridine 10000 10000 10000 175564 123132 88881 194702 88146 321767 94816 168778 125490 691619 1020178 1149410 1104043 1301461 710988 1327390 1208250 1278614 1344029 1013953 1075311 1311537 1101725 930151 742808 1304542 1135318 1093977 921651 1292582 1164903 1126013 1547634 1457704 717270 1297693 1560889 1550655 1141012 1559586 1652204 1352209 938132 4-Hydroxyquinoline 6497824 6388704 5339701 2379606 5858728 4999918 14791860 13628535 6628739 4524031 1955232 13274336 1724620 1120650 750498 1195377 1230831 6156399 502046 1028785 6567449 1092276 11087281 1205074 1696746 4785622 5027551 6282437 6445555 6916071 6315629 8105478 7042603 6995997 7360462 6444679 9162520 8996064 880214 6632289 6400738 7193040 8101647 7236369 867171 10348105 4-Imidazoleacetic acid 11870341 11935048 11108659 9497831 11203169 11259014 7229096 9986366 12135220 12219604 11824409 10463636 35513971 41926417 41819756 43889383 49051429 39361220 39841872 39956818 28360333 42113604 26866111 35769295 26810955 18647587 22270888 18298502 27787817 23193716 24531076 25400284 27508031 32589932 22390195 20215670 21120889 16632485 22585260 35869729 27680270 22214744 28587338 29769385 26730156 20307724 4-Isopropylbenzoic acid 492794 487896 783491 540170 569017 690027 343045 585168 534128 713658 374354 345251 351788 272540 172362 344386 152234 382578 100694 189223 275904 136915 342319 269388 189536 187852 272557 244972 154081 256263 206700 282677 262665 236123 715076 318526 381815 569738 378870 237608 311248 441919 347404 473850 270051 514541 4-Methyl-5-thiazoleethanol? 1571461 899028 1074709 842544 963513 1198132 935899 1221617 1237552 1505905 1037835 1137136 1106439 1064330 1254069 1323084 995888 1040262 1364802 1778187 1961104 1777679 1970261 1571406 2519641 2914190 3530934 3742070 3167293 6420797 7381348 6456314 6397789 4651906 1654921 1601822 1629695 1653850 497922 588924 1871421 2014645 2119864 1921802 1922949 2632723 4-Methylimidazole 1832824 1647257 2147756 2174344 1801681 2210244 694092 2215838 1916427 1596429 1591982 2384690 786434 1442370 1144532 658023 1629805 629077 2397642 2454486 586407 1165006 594263 893383 731764 325651 777616 241342 841485 775507 864098 721367 731408 512638 732132 473338 740251 496636 565762 1233355 574319 600430 721899 591418 428611 598165 4-Quinolinecarboxylic acid 106953 222054 381001 109809 115590 185473 130934 270452 224288 399851 91544 249157 644682 917230 999368 702256 975150 927592 738191 924537 446176 222358 425378 668787 587633 407337 439613 398706 786046 713295 503826 721787 501324 585963 342283 83703 752496 361556 262827 460046 420689 379437 497443 469353 341810 377195 5-Methylcytidine 136756 177328 76310 213652 75009 133024 42211 98530 125856 154991 125319 137583 10000 80052 10000 10000 10000 10000 10000 10000 82025 10000 50952 10000 10000 10000 62018 10000 10000 53981 10000 52212 10000 54697 55709 10000 54286 77225 10000 10000 49676 46141 77980 10000 60990 60908 5'-Methylthioadenosine 86196235 96578101 122632398 88697265 76445023 82120828 58326348 69047412 67605098 82834401 47248132 53228761 101007865 58233591 22873780 59544556 7066331 90643697 5732249 19265168 99570858 2530456 89237566 51529133 153015076 109180518 129717506 123151780 139941424 106047370 98583081 148877490 139573305 134558397 193412018 204982588 265006140 196205506 106968488 32691059 132068933 110026130 105600723 75226976 150760965 219575562 6,7-Dihydroxycoumarin 10000 10000 10000 10000 10000 10000 48084 10000 10000 70125 10000 52094 52773 104385 97485 98612 150864 78984 87974 70769 154357 97723 167704 121726 101599 185913 148441 249905 175147 108556 172195 130669 93088 60891 109262 181938 273700 389310 166244 158720 92655 124663 63526 77355 60253 446527 6-Hydroxy-7-methoxycoumarin 708208 544097 698068 1128801 749293 750643 567032 501534 412881 630488 584044 901752 13046477 17079561 11309652 16458052 4885167 15248160 999572 1271134 3581901 466734 4123441 4259072 9003169 479024 10115476 4613096 9438199 9386489 6080842 11027635 9646124 10770566 37088699 30764280 5062712 3746954 11122283 9278943 40804484 24738385 40110119 36168000 37987484 3561082 7,8-Dihydrobiopterin 148496 105143 190935 175739 118824 66632 42004 89643 121001 100565 49794 101218 76315 65637 71792 31630 87804 106459 126489 143828 109066 160335 90328 146493 57863 19226 54764 57786 69597 79446 22425 76874 90438 61823 70988 61269 148311 108162 71449 78242 81274 68972 72437 62491 80999 78507 7-Amino-4-methylcoumarin 434818 613301 479459 753367 607914 325692 589407 936408 1349114 633387 785874 417175 4167257 4326086 4175110 3193609 787652 3903735 5079621 4607937 12841666 1530701 12537328 12342172 3289613 40909 2893674 3020652 3422870 493802 484475 580313 556844 501942 1431052 1120780 283224 335355 530430 162341 14293210 12731297 15826260 14059739 13637691 1055152 7-Hydroxy-4-(methoxymethyl)coumarin 42981362 40066041 38648571 46273020 40339917 40631130 25475526 35465174 37880768 30969684 32626429 39225979 8774413 8004919 8105745 7619707 8439564 7067939 6051489 6178525 5756615 4985935 6003271 7206381 6456079 7170613 7166595 5818642 6078037 6025817 5834408 5937793 6209308 6340469 8372893 9410571 10913155 11811927 12310418 9763036 8876616 7013139 9263343 10533827 8977691 7938100 7-Methylcoumarin 4863516 4313566 3711362 5737634 4694387 4975770 3037392 3571740 5537772 4150705 5498170 6170291 2249273 1606397 2573751 2307871 1330655 1953749 2352584 1487486 1751349 1637121 1815057 2067177 1849949 2682747 2800838 2392398 1643431 2917044 2433577 2732286 2572948 2518004 959660 1820208 1959895 2344181 1864763 1141376 1803951 2048214 2325588 2413486 3167284 2857163 7-Methylguanine 1453968 1702842 1823093 1595431 1629885 1598249 1419554 1598092 1512414 1659126 1520387 1485551 1077329 989032 1084648 1011441 958482 958794 1374689 1424447 1572149 1365705 1446737 1602805 1576037 1420792 1600764 1579213 1539629 1704380 1325189 1636121 1532539 1680931 855147 881476 1507855 1435292 912421 894814 1209216 1176744 1314168 1352786 1098360 2000131 7-Methylguanosine 363631 333589 253678 308352 305999 192545 147789 263725 250303 198052 257992 243695 106007 10000 189049 109703 115299 10000 56226 10000 10000 75358 33146 43436 73819 134098 143262 217099 131074 126027 173335 86656 71552 92817 191536 214092 108249 199040 39798 134943 154236 147099 267796 162216 204458 176603 9,12-Octadecadiynoic Acid 237850 167670 225498 198187 161223 214329 125832 150589 143617 51587 279147 92669 53013 140335 78454 60403 49664 70057 43008 25907 43816 23410 39867 60875 36703 48156 215526 119229 21046 45970 46413 32436 42965 34048 49074 132963 66256 94846 42612 21013 68821 58700 62997 71527 62480 56392 9-Oxo-10E,12Z-octadecadienoic acid 123084 144211 165688 10000 318663 453060 159464 136146 286896 121849 295771 90980 64450 10000 70996 47317 41023 38342 20180 29106 52423 63772 63683 147564 340356 257975 52478 63553 53717 10000 10000 10000 35254 53870 195694 27923 71616 66050 33326 50106 43149 52506 45432 27842 63743 68561 Abietic acid 556270 460521 1655558 886204 1312532 532843 463527 405396 630682 565019 384271 230024 46366 97699 43381 86912 76585 114083 61498 86310 78788 72202 352688 49445 149465 113811 309725 166972 79932 93300 155987 231684 142900 66034 187022 67027 151072 139385 72135 15550 61239 74082 26926 66645 197232 214062 Acetyl coenzyme A 230874 330792 124401 106456 176977 281938 178987 240408 71157 264077 387689 238843 10000 250947 190566 172586 10000 229422 274805 285822 385843 332234 241862 312372 419885 220942 141048 134929 92758 289905 294765 315761 211440 301284 602578 594457 992275 497424 10000 183630 272903 274687 455955 94601 225955 626368 Actrarit 214830 10000 100912 10000 10000 10000 10000 61742 75716 81230 67288 53724 37437 10000 10000 25459 67658 26381 28181 38922 80032 27696 31993 51829 32038 10000 10000 28322 10000 30394 27308 28190 23357 53046 10000 24276 10000 27652 27659 10000 60707 41585 32419 34662 28474 80423 Adenosine 231358329 127446328 129173098 120171747 112727287 122949692 98427986 82033785 129133845 102965778 108803532 97793522 41208214 39703419 39873367 58220838 28562693 40044644 19359198 24208540 25225390 21817727 19927139 28064495 17241072 22606870 22706427 18991673 26361561 20072170 29608531 28667275 28175467 30620772 19082363 25306659 42179671 35975917 21701056 26436957 16330119 14454196 17893363 17252578 16622673 63044143 Adenosine 5'-diphosphate 10000 10000 10000 10000 620265 10000 53822 10000 10000 10000 117472 10000 217569 995155 884552 362113 930974 193822 803382 3105082 442091 3231221 323295 506524 231589 438603 350398 384803 541752 506603 389636 175939 360247 492517 491872 452975 763677 175487 164402 1567159 470962 482831 485271 464028 261652 661738 Adenosine 5'-monophosphate 3295051 4771538 4195724 4371646 5142843 4555849 3788850 4680607 5088312 4808468 5321331 4324880 4442024 5993729 7241642 6328894 6969319 4491601 5851437 6139937 4609350 7080697 4931235 4755779 3701858 2572968 3282011 2107416 2856095 2487263 2827830 2910791 2998409 4051300 5001642 4011018 13497009 10402243 4091273 8798597 3009722 3289741 4288405 3308378 3609750 12494148 Adenosine, 2'-deoxy- 171367 117206 173386 156688 72728 74024 101308 67564 184322 60338 215230 176546 240344 173940 228526 176613 140261 197556 188478 151991 248082 211661 298582 221688 1966964 2187592 2843021 2270944 2548587 1453385 1556795 990413 1327347 1398814 7321067 5302284 1147351 1318145 816189 458717 3363591 3089770 5024887 3565924 3125471 1050166 Agmatine 906839 1378075 193687 67080 387036 5307745 4761862 3779087 1841038 4693947 4458323 4477937 1737475 59723 183318 113971 1264580 191199 1051397 111295 2000777 1266095 2647924 2155401 1708517 107895 558136 1935289 1553097 2079913 362730 1872844 2521246 1449630 55519 2283799 2388561 1377592 144722 1354949 1909583 3586248 1400747 145858 1137699 2819640 Ala-Ala 2546626 2026143 2280932 2633732 2238505 2506927 1235258 2274942 1726099 1853286 2088273 1842860 1426287 1811100 1613822 1615257 1290363 1477046 2239250 1992632 1579817 1813040 1535693 1397255 2094806 1493424 2190828 1779293 1797643 1281842 1545661 1599638 1123968 1644763 2622775 2003591 2448790 1695915 1496310 1855854 1943578 2261728 2768312 1993844 2467365 1764576 Ala-Leu 362590 392455 208336 345878 345086 620266 227350 363690 257287 357395 300345 375017 765103 625429 790157 591048 862738 463448 479238 485365 263432 728434 358205 314099 1267362 568434 1648849 1005358 1403163 952979 962392 807896 803981 1043344 1311038 1512941 354958 343150 400535 601764 934560 798970 1053146 1370223 1174023 242459 Androsterone 20593425 23652996 19290748 19040261 18592836 23906239 550585 17396733 19661018 24472403 21248518 17445368 7137411 4490957 3150156 8415249 1182024 6378651 2597081 2509845 9377996 2400134 10106744 8613039 5406780 38931 10830574 6904154 8233985 8659851 7815988 9304977 9051656 8000147 8307989 9995603 7421201 8078334 9272311 4933348 7944091 8671290 11790376 9545078 8451619 9088961 Arg-Ala 968539 820808 833187 1039313 950096 783340 410268 613433 643002 521493 760288 686566 364782 392493 343385 328755 244325 675915 163480 142406 265955 10000 372024 139146 1205868 775840 787142 996698 1082078 453019 492892 474494 443298 303202 1095032 1890985 563506 653393 537438 933239 366992 726833 431123 384918 542214 489793 Argininosuccinic acid 759747 627283 596058 643595 728309 706107 389111 630657 743194 944726 848696 649569 1502572 1825692 2149834 1940380 2543886 1619869 2942793 2609248 2410351 3217584 2644717 2397530 1977849 1326708 1408484 1298860 1714306 1304191 1410001 1656445 1749445 1724542 2213254 1738353 1436383 926132 1802699 2811070 1673078 1903005 2161589 2169210 2304501 1482440 Arg-Ser 983544 904380 845078 1162667 1208056 1035607 893293 1037751 805311 1111150 1162173 1167388 446172 858622 894079 817316 924546 734544 753947 1180145 944344 683916 854013 628698 529332 702786 459255 392949 558343 549922 508340 540635 548126 765504 579050 685733 529066 364922 565242 1009202 545352 626091 616381 752671 589670 767168 Arg-Thr 1679942 1960288 1565335 2279149 1599249 1622046 919761 1400335 1443468 1434519 1637180 1806677 445939 358084 211038 596310 114615 411964 96050 234506 486481 306182 510128 496173 566828 619779 560412 501213 562376 620303 475577 450240 406652 327005 704316 902423 694987 618748 529516 263960 609907 706657 493560 439849 517142 562659 Asparagine 660194031 740659376 724779382 665689925 788260746 786059086 519733155 686140582 771570640 715276190 704428248 676226504 1422269509 1369625157 1388170138 1388334297 1427219398 1230680889 1462326565 1513229962 1315769471 1599851471 1331534517 1382051500 1032079090 904418905 876237744 846289934 1012516955 1267504556 1099591874 1149268125 1341393524 1335707097 766506432 717973259 608789448 616383838 626909104 936918723 949390672 746224274 1089898089 972861579 930745945 750364323 Asp-Arg 306401 472542 461378 444239 745223 611865 290733 496106 390691 586509 515229 500530 239591 2484027 2229287 323292 3101555 364943 3654412 534714 3262695 215610 467999 382100 282114 1754885 238862 2146978 1964202 2617497 197358 195500 1956440 2167512 1111251 290834 1448368 1333343 248961 2536383 1828314 2226911 253944 1908470 207839 2525220 Aspartic acid 219679105 246341372 241680207 168819070 242262166 243472434 204937791 214878306 232703558 216348834 205566614 197618382 239473957 262537916 307704959 288582918 327122638 230892701 307483706 317504792 270391700 316687678 295029726 272049624 241083537 165539692 213398662 178281772 233101726 171818243 161909207 191007386 209544501 233873174 322583169 305205050 359016119 235894613 339706637 452465902 301267248 229699924 312847221 300814311 293388319 351083694 Asp-Glu 377165 452485 279211 62396 284361 571567 892068 636829 413656 609750 479120 490356 661808 693128 884967 893566 891994 480398 666848 10000 611383 231239 436787 382109 379663 164829 197490 193747 407926 325051 192609 268159 149893 233621 856928 579594 499966 266930 10000 3202651 413378 485926 489657 341320 480492 464457 Benzamide 844816 406525 535086 462970 341587 449847 425416 1109288 728173 1075585 355321 911861 843793 630253 557608 972885 249952 1394846 294664 353745 1434793 212367 571405 484156 1381898 1121863 1327775 1322684 1404490 1150253 1720310 877955 921401 643998 1877977 1774393 1328669 1534357 1966087 344056 770732 1656563 1306765 416527 1559088 1081878 beta-Alanine 390141482 402877721 392567071 398085101 407348124 384806909 287707071 391987724 461853302 388650821 406095150 392296277 365490327 414930311 398124112 393834097 395325060 356760846 363484449 353988588 271231862 364231269 264057005 352649199 206731457 179477850 205371648 161530436 204657844 158494061 174222649 177689029 200725323 208933842 215340481 201024734 348892965 259778185 336195624 372290719 203786135 169159308 224891541 230940970 223546125 285680256 Betaine 188527492 188014588 168020367 170828614 172310439 167017557 128323733 157127690 193060532 179313035 163546504 156288567 210034723 160755021 129782949 165822007 79396529 194289447 48117463 76589578 178860101 34894043 183300015 137246560 177548131 175763054 181537783 162780595 167788645 198033690 197245502 224448440 210987017 198452546 224566251 230547314 149510758 166313527 172713808 88253073 227844562 223170448 207828660 204929205 221649553 172959061 Betaine aldehyde cation 6355664 5657923 5680539 4108079 5819779 5567661 2856350 3542756 5366281 5985140 3900055 3228606 1596918 1582756 1466752 1801114 2331499 2060942 1492307 1577916 1474308 1645545 1778146 1569296 1279708 882052 1057653 1144950 1604171 1509393 1561564 1681148 1516135 1632108 1241110 1215256 1885406 1646756 1088151 1543847 1635435 1343807 1511698 1502421 1106197 2021586 Biliverdin 1746255 1096038 488184 373757 618026 937047 191211 728118 735329 746407 614934 433583 170312 124712 134936 136407 137294 199431 162671 130363 133855 94194 134532 158242 183053 181983 134131 243435 205971 244145 834035 151204 183469 137836 158852 167133 162699 286511 215226 135020 271135 142762 202891 213969 320855 223407 Biuret 39258629 35344878 43193043 40318041 36461335 47972445 28915413 44769291 45830181 40097239 46410306 27173072 552405 246987 224336 227947 747540 325291 247890 206363 442443 263655 357394 419509 117778 121379 154676 87275 108511 181442 131581 182057 161309 154191 59247 58413 148151 93068 78568 10000 134910 169831 105131 77280 98523 142494 Caffeine 183526 113867 150997 117037 144201 154237 233474 307175 117116 145312 90382 50324 262756 69193 89193 110832 96876 97662 32357 29692 119498 83760 69631 112900 75836 200452 136993 190539 231238 60950 51669 104123 42141 30489 78850 371152 105362 117868 93261 96777 39520 128521 46723 35554 46791 50367 Carnosine 163700 269005 200347 277665 244227 113992 49552 190030 115818 74296 180207 163475 10000 10000 62426 10000 10000 10000 10000 10000 10000 10000 10000 10000 54024 48451 75848 90912 10000 10000 10000 69556 10000 10000 171376 204900 191182 64512 203840 82178 75218 61433 74415 137091 123530 133653 Choline 1037085507 740501671 903667078 846162976 885681888 979904900 3300895840 1195978373 82243431 909104232 1067978278 1195929538 2280514249 2128887242 2037874094 2067421727 1851462341 2250642583 680434725 689278804 962803861 535390975 929634120 718979207 2197248220 2610470500 2208591294 2746575729 2040641864 2462950501 2233767582 2175814527 1978079564 1826044901 1318102845 1374832925 1409440549 1459215171 1721576306 1368538546 1104809572 1664376687 1023322309 1092158719 1140253256 1432004770 Cinnamaldehyde 1828544 3633532 1964931 2455862 2937497 3359798 3738191 4313212 3546120 3179468 1841658 4285760 783336 2534211 2884932 750772 4426604 493688 8185048 4534110 593196 4763109 872855 4477274 2325326 966471 3264844 1424508 2437255 2375218 2552681 2422124 3006085 4305422 2145614 2323199 2140099 923415 1304033 955683 2219709 878129 2876961 2895983 3106465 1803053 Coniferol 1742176 1155456 1788176 1354000 1387361 1542481 898599 1203740 1677487 1216467 1531058 1217364 454404 345884 328974 367905 266440 315109 593139 703538 876086 875584 566094 762934 476865 316266 500622 235879 656361 434150 255038 585011 546664 621968 682663 417940 463794 499517 385400 450330 636707 545964 920248 712052 901188 512548 Creatine 69571710 80764159 73734166 72376147 74198109 70197546 55498557 78079926 92363953 76334828 76469112 75791323 85731634 92821924 92107060 91795693 86641592 77953474 98026642 77430912 69487694 90869693 64642465 81917606 52466930 49364911 56713588 44867546 47989352 56913069 62464155 62307384 71208212 73225127 35791926 33496565 62822097 47206448 75710258 79486426 48887526 46560389 52548727 52993099 55920903 55132839 Cyclohexanamine 631730 571208 1863773 2394886 739617 2034018 6960810 2907066 428672 228897 1769276 1227556 709444 672883 244656 1146663 196060 527051 96322 88629 2541827 175740 4270854 139177 1383497 17010337 2056191 28937182 513706 909365 1158481 1412717 690544 144723 2987656 2746467 19208747 19423144 2739806 2274923 631876 4163096 137077 216555 14118808 18410771 Cyclopropanecarboxylic acid, 1-amino- 158888246 155480970 134065451 145205770 146670901 144915978 102459190 145116897 157832955 146818176 153409670 139641818 192729232 191498522 208966145 193019002 210281204 187387947 286958057 279490585 234865575 302824621 252231163 278732577 149778007 134844729 152129967 127523038 157383415 168823450 172588491 197412809 193949432 211216147 119332457 115700600 109321455 92063030 133143700 145995467 145117401 125417353 155086843 145495293 144298677 117289236 Cys-Gly 683122 1459983 1086389 1032849 1466988 1238409 1355606 1750061 1679021 1552808 1616060 1341439 119639 194101 135894 232853 256765 209935 655265 678639 431921 597189 423738 544990 463864 530797 656140 672456 506259 623424 430528 588642 494910 630459 297973 717941 667885 645164 547257 479550 733734 876838 533358 929859 843695 796771 Cys-Gly (oxidized) 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 70723 10000 10000 77359 10000 10000 10000 10000 10000 10000 10000 114644 90520 58823 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 206696 10000 10000 10000 10000 10000 115684 10000 Cystathionine 10000 10000 57720 10000 10000 10000 319589 277533 81352 42662 130276 221918 565632 508191 569229 599533 644445 493687 908742 1134658 970617 1281017 972343 1047619 453358 457183 436165 511378 388304 318674 264824 334734 411421 369703 615219 613616 781328 563997 603089 685203 702601 682735 812562 710240 805303 836336 Cytidine 5'-diphosphocholine 10000 10000 10000 10000 10000 10000 227181 10000 10000 10000 10000 10000 430911 609593 526379 599581 566793 580389 903214 900732 702651 1144041 884511 607573 587255 502442 560239 396685 534020 492642 520998 499300 422239 594019 1000747 1110584 1377094 825401 502517 500773 573519 603618 587833 846912 603745 1386171 Cytidine, 5-methyl- 20985645 22320831 24430572 21455016 22284799 24951015 26073473 39138953 40231538 36658104 38658210 42036599 14858168 13712042 15527503 18344197 20296765 12254779 76689910 94082517 62115611 91886493 52489119 59841447 40969065 45552552 41191912 37571668 37317701 25543509 32610936 35376802 32166042 42920689 54871393 48692102 65299313 82678834 47478510 56574125 67407136 42617821 59165611 63822144 71466925 47221665 Cytidine-5'-monophosphate 10000 102103 92155 107055 115218 102788 93626 112852 110034 113879 122052 105172 218145 308353 389039 313128 380544 224481 196924 212383 210284 182446 163719 10000 200170 113784 182139 131331 130771 146268 142570 145061 142405 183438 348654 424725 798998 548962 258184 341802 368237 189357 329493 163388 400298 660141 Cytosine 21269491 22047707 20766923 21960530 19694139 20156589 13601192 20124354 23888066 20181506 20245380 20406184 237665720 223436450 226145592 222630738 217259374 254147619 117184509 107494506 132564786 101102628 123333919 144503528 248836296 245437258 269895804 232186623 270997625 271199112 284572605 281801777 291747845 11698392 350577553 359120247 187619893 213154810 296463669 213071026 396800310 378085434 406872969 405885765 15524627 223563246 Dexpanthenol 451733 582824 526501 523336 559371 354185 373652 504050 419991 732316 372100 466577 51859 153920 463132 331074 218029 375635 179238 237299 674136 1086726 228027 212754 102423 118981 226428 689305 91385 194472 217113 223398 202001 163383 327311 923446 718834 624938 747844 800096 247419 250964 220926 563846 207818 662325 D-Fructose 6-phosphate 944571 1266410 1280548 1507397 1364503 953539 981437 1388355 1368386 1519990 1448800 1360744 99518 58026 10000 69187 10000 10000 10000 73344 107094 10000 106179 10000 87325 256962 174453 88548 166283 231675 183836 202882 197423 78691 189335 211873 191584 355481 240722 107564 231429 238937 160317 117587 159150 355336 D-Glucose 6-phosphate 1011041 962582 1003591 910462 995518 787096 1014210 967983 1157739 1222925 1017288 1160283 1836458 2157595 1783293 2077689 1781764 1757551 2425401 2693768 2590334 2668615 2571356 2009233 2883661 2209294 2296563 2240904 2931729 1964392 1874932 2353345 2358728 2941517 4395045 3882160 3179195 2024905 2493957 2777558 3495690 3480777 3610144 3674846 4633459 3241103 dGSH 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 205198 217987 154734 250246 188873 216862 10000 10000 10000 19151 10000 90467 88748 97297 83062 153300 10000 10000 10000 10000 10000 10000 122996 55524 47994 74404 78112 53959 Dihydrocapsaicin 836184 478653 1020138 1785340 1361129 634553 642267 639870 1002460 913191 371483 300762 88317 124183 932173 109660 68383 96121 78779 52291 70227 91932 190747 109886 280073 159400 214842 282498 123295 88657 194273 128552 96513 90267 121541 102054 131493 80334 76416 37274 108223 76851 85216 73509 118323 136504 DL-Mevalonic acid lactone 781097 747703 625552 600301 654368 613326 637557 541473 578271 805800 513933 732634 3725350 3206371 3359786 3492547 2646495 2445132 1910850 3606508 1087548 1525214 3166362 3695060 1460986 402706 1086869 242652 1238857 814828 486374 1145885 1267807 1841711 957015 562468 768492 189787 888974 3205430 1046630 564316 2200495 2003872 1240401 158176 D-myo-Inositol-1-phosphate 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 86393 10000 443429 673535 1336104 1105817 1632768 891968 2035660 2340057 1880526 2290900 2535761 1757904 2105611 1916904 1850889 2030917 1783796 1722713 1521958 1636685 1752759 2294597 3159531 2625561 2862609 2048822 1262595 1790758 2408912 3181458 2331672 2714644 2179998 2529272 Opthalmic acid 1286703 1222782 1143679 1142560 1115366 1241819 526420 821463 1230146 1168182 1105370 910964 330917 378544 343698 410137 647839 387693 333968 723916 346432 238570 330245 456361 201101 10000 10000 10000 215013 224807 10000 222635 242083 10000 604357 315531 347083 340746 560441 547023 233685 363467 327945 346215 421669 243809 dOA 1 0 0 71275 0 56417 0 0 0 40572 0 67758 0 111927 0 44502 0 47453 0 121252 0 72691 0 61903 0 135284 114088 96083 92683 129899 87932 64534 58608 51736 79864 64097 74425 73552 47946 77906 41654 71980 54279 47383 66561 62333 57622 dOA 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202672 258947 0 360683 919355 221438 396641 418756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235390 0 0 0 0 0 149637 Epigallocatechin 360768 779688 1121052 186454 909799 1160335 1875790 927860 526704 1129574 362016 416615 8396672 24579235 36419620 29368432 38767557 14062989 21616168 24512083 10756775 31599157 10975190 11135294 13328181 20345846 10871791 13759946 11960510 12180776 10889341 10701068 11173067 32698376 19765954 15404622 35618667 9091269 13322684 48799318 17892656 16770275 19325396 27283630 10648785 14711383 Ergothioneine 271299 229616 163677 248977 246487 246995 93714 477042 435437 394977 123745 272611 676727 812642 556085 1008234 534972 552273 740580 769078 655537 471437 458756 530511 51667 132959 210984 149607 420491 152683 381460 315205 192157 448706 289506 279959 157633 144542 644127 558682 480513 197202 521833 551894 555884 191903 Erucamide 9549821 29612634 13420443 90946874 62901937 9090548 75808408 23538330 13879946 17796400 2222247 11151099 1278406 31553296 164629 5581498 1624932 10489290 7280496 1980772 2914680 7222113 26699121 825158 2922369 2670711 31798329 2744978 1161180 1661038 976231 3606810 7720264 1580874 3300969 3884227 4598710 3177103 950217 1903784 4496478 1121428 3330287 1802114 1617423 4721487 Ethanolamine 41175173 39695981 38418703 40009800 38045539 37824548 28120146 33749363 39665853 36092686 37059220 38506656 49530618 51399935 50703825 47670708 51438102 51912412 16951235 15697700 13453776 16059043 13018465 15422960 29418721 26248758 29608743 29470767 28643365 32579843 32204050 33291927 31317587 31720784 19359648 19193622 19765412 20989174 25680092 28294622 20604978 20016661 22414572 21808067 23279177 22970798 Ethylacetate 1758810 2330044 2040882 1958467 2679382 1402036 2251291 2384914 4155660 4522709 2263944 2971104 1141560 988828 725763 1200916 460777 1672272 2181426 2488940 2534713 1274827 2465719 2175234 1506785 1943393 1344949 1210167 1773027 2324304 530702 2055253 1728416 2995354 2191603 1239781 1647556 1834791 1698811 1286111 2162280 3130316 2558877 2903312 2566722 2098470 Ethylhexanoate 3950716 2376843 2915870 3484483 3605884 3466225 1208099 671717 3061261 2658684 2590726 2483809 739078 809222 732558 942883 952332 1041145 611025 708745 770769 784571 1084506 721149 989421 1024495 668167 980338 991691 829786 870241 854260 856142 670238 783493 782327 965932 1362272 536441 1132692 706068 742491 602416 657682 782956 1103675 exo-Norbornyl alcohol 5189842 6652236 5863433 5908456 2893839 6998732 1366209 5884601 5476110 5864626 6337415 4553504 6185361 5599391 5939264 4757090 5457302 6457371 6596845 5843429 7481372 6165452 5461854 7070881 3375205 3620142 4388543 3943935 3627961 4847275 4674513 3447563 3807541 4073082 1478619 2825747 2189909 3430243 4839413 4167145 4559685 3271860 3132194 4377339 4854815 4584408 Flavin adenine dinucleotide 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 484392 675421 703105 560259 821527 712620 987471 999016 712865 1096424 593909 753171 767296 512938 737696 426822 584644 583103 471005 581652 437776 733776 957439 985191 1008936 792154 920694 1258654 988356 774911 981911 1145792 959097 985545 FMN 414624 566008 722826 644731 621588 629168 543499 579300 623220 593820 641959 703722 1017503 1079986 1170708 1044945 1049880 1029800 1289636 958594 848772 1427283 1010062 1030331 1314144 1024686 1279051 971155 1188934 1065844 1189933 1273316 1280974 1446187 1307740 1833771 2205313 1821626 1910305 2218735 1515758 1741937 1694445 1448938 1978113 1915789 Folinic acid 42815 10000 10000 10000 10000 52652 10000 10000 61829 10000 56732 80315 248025 231723 229242 189668 314207 215338 251309 234892 133067 340008 194867 254346 173170 100179 129461 89775 172626 131287 138136 156490 133196 173907 188071 138657 151188 86547 111080 314039 165186 110209 223369 183637 152801 118112 Fructose-1,6-bisphosphate 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 26092 10000 10000 30254 54779 30284 98379 205147 158195 223306 117590 93833 275500 291803 179005 222044 276586 282947 206905 206735 265095 690498 331075 281180 157431 106204 30036 266394 282644 387806 348973 523469 229515 49092 Galactosamine 17340782 15307659 15914267 18400646 18205589 16710475 13215633 21227665 17800964 17104654 18364433 15212117 7563090 8754609 9393037 7983771 8704122 8912875 10881066 11455294 9031819 10068881 7694478 10852827 8410927 8503544 9510586 8723299 8753062 8284025 7346913 8032389 8724804 7857868 14506073 13507046 10936308 10648784 15409563 14575846 12553190 9705934 13170188 13287517 11652215 10521746 gamma-Aminobutyric acid 16162080 16915405 15140241 16395634 14824491 15080600 6569797 7550679 21073518 17865284 7938272 19039309 48011942 49824163 46998580 45629521 48892779 46993125 13862225 13332070 13308086 13752795 13363060 14162683 44183873 39255681 15150919 40108928 41939035 44806524 46749240 47134184 49043613 51233750 33116653 14275471 36281187 33686055 28140138 26477373 31638858 31587951 31409613 30921510 32146930 35322648 gamma-Butyrolactone 4786962 4986115 4254164 6078245 4470451 3937700 2580132 2636137 5750709 5267705 2555749 5517303 9122379 9258252 9177383 8254858 8850635 9166916 3187866 3279840 2533418 3117755 1226216 3093435 7806000 2945789 2836514 7826021 8295256 8000267 8653660 8340318 8771551 9603075 6614859 2887466 7268988 6667531 7594659 5183576 6030279 6046092 5957724 5854256 6693205 6774143 gamma-Glutamylglutamine 2573052 3105302 2754356 2636522 3267997 2941655 3348015 2931835 3929937 2996051 3294242 3433889 3412912 524842 674291 4957059 813556 4596073 1475434 1088144 7641353 1192506 1119957 740932 1541885 1827041 1691289 1939075 1928436 2089254 1801457 2124852 820080 715170 1972483 2240775 3871404 2492797 5945925 7455294 2114205 1863736 1969966 1964599 1737854 2471556 gamma-Glutamylleucine 586154 494066 524910 611323 502482 660579 294409 434322 611616 497022 554390 449281 2262640 1736095 3412206 3700322 3469206 3084016 1280639 1477773 1250575 1849181 1374373 1594060 2992715 1672839 1729235 1777557 3095384 853014 1967864 1373084 1640441 2862055 3296927 3306817 2309626 910915 2170454 2261863 2382819 1462977 2326463 3049905 1814744 1423303 gamma-Glutamylmethionine 556584 616630 569363 555705 610873 644695 295995 457371 419961 496300 562601 531946 680944 556438 596252 834992 816501 742758 849937 946810 690690 787600 623124 607484 604319 549514 540375 476603 643097 694506 667949 655376 652594 717866 759210 706971 890683 854359 1304641 1329441 683961 524724 635794 749849 539795 804943 Geranic acid 7391165 9159794 7125327 7540096 8022927 8884428 4529204 6893621 8915331 8175532 7840677 6806029 155342 125169 280416 169091 107829 466714 150947 167773 285065 133446 234679 179939 189803 209359 261418 222477 268278 260460 281707 331523 267924 343681 288636 263470 472218 667860 372594 320899 385302 316718 259630 522658 289670 595060 Gluconate 526877 446247 288011 147819 1370991 302855 463355 324774 487038 318870 349272 336486 204951 82994 91672 76764 61789 42013 96704 63906 135588 173389 210317 141741 188936 128468 122935 95480 156209 143930 116192 116193 72234 105563 104806 149429 213605 168871 76015 129133 589020 156215 162039 117179 79644 237820 Glucose-1-phosphate 10000 10000 164990 97220 74334 213094 648192 446830 297368 242618 51935 364534 1251793 1598231 1631169 1658933 2023413 1480846 2818697 2523342 2093881 3023006 2174351 2260895 3415467 2930645 3341037 2749608 3899995 2934901 2687741 3060943 3067983 3486555 4428812 3938491 3629491 2667030 3888604 4350979 3962799 3707398 4196149 4373058 4101198 3462878 Glu-Thr 235918 249888 277854 300386 242695 326577 237046 301686 164839 276570 203363 284849 166732 155034 212287 158260 277757 176210 490368 475401 269006 839999 471304 770580 317375 312182 294804 284154 385592 291528 286532 420639 578161 624864 306755 290395 485265 196146 241595 201449 200991 241058 238534 241971 294854 225956 Glu-Val-Phe 476479 708377 493050 695762 540354 470121 344119 483227 627056 543533 681020 377281 894875 1046161 1614412 1545993 2585694 1128663 2026600 1434269 374020 3388831 546567 735568 842136 655658 580832 405721 1710299 491077 373131 645887 630560 1723239 1941932 1301922 1969248 671595 686479 2305155 1125610 571816 1216282 1158009 1328347 596138 Glyceraldehyde-3-phosphate 1830547 1567472 1645473 1215065 1431467 1919327 1414512 1283487 1574287 1661719 1308201 1536787 199395 485048 364124 491301 646613 221911 352881 268543 174545 630362 314496 577977 197891 185344 183973 172459 154106 545756 239203 274247 296624 183627 220688 135824 171162 116424 259591 241788 216230 132676 195229 276123 262925 176408 Glycine 22122108 22571591 21727178 23181118 21714787 20812607 16665214 21849276 22389533 21222490 22546188 21639698 89330284 93626746 119665266 99503181 105130115 91385736 90559967 97911774 73196674 98275747 64862699 82973532 110554659 91408138 98496069 89759608 108865103 94507860 99728025 109390467 119636971 113621870 79039756 73368638 119220050 110185860 58678810 72951308 91466176 73884147 89363646 94300315 92347886 113265434 Gly-Gly-Arg 970275 933868 1097357 1089883 957445 941506 560578 885483 808767 1016240 921155 822899 44558 63600 63355 42386 422250 43445 88595 115460 72636 107723 45408 60984 27724 204315 41508 147537 39728 35940 31492 37896 40699 52306 49482 44672 53763 176987 67858 35401 35036 10000 54385 10000 48953 120275 Gly-Gly-Gly 10000 232177 10000 211343 232190 163944 213324 176434 194147 226959 10000 10000 10000 88643 69036 100458 10000 10000 93877 139246 91054 78614 146783 123458 164858 87531 89190 88236 130380 69298 95597 69486 120298 120567 144578 131903 198137 134647 139441 140065 98874 91636 88000 157667 72633 128451 Gly-Ile 473387 613543 940222 609100 1002351 783657 380980 651450 764368 651397 925626 721540 771491 867182 800152 891555 993695 642193 1320777 835134 429661 1189134 575793 1149720 720097 730719 595285 617968 534063 665955 681488 659619 618037 1021740 701482 697362 579325 732319 702091 1071708 601774 431169 828963 776649 482033 999265 Gly-Tyr 335608 329431 413702 540443 475817 333525 147735 352746 412969 398727 351116 282493 2195548 2654048 2105488 2359953 2980571 2094626 820150 602273 566285 597938 507936 591511 1288599 766102 1397477 709178 1247503 957653 808474 959346 1589896 2037524 433493 439305 525545 239337 513346 477667 381581 252259 521663 499382 416119 434595 His-Ile 437417 515641 383416 488043 499510 454763 237768 263983 433135 336626 469941 372190 507208 603378 549418 583015 660947 744720 241345 320993 271676 389683 335327 228210 931832 994720 893095 783369 1191662 356807 389152 351767 457017 415253 768471 741294 448328 497214 445088 446417 366181 257839 495260 472604 395508 467140 His-Pro 1329592 1122235 1168409 1688077 1301463 184997 593587 1102879 973978 941689 1279395 80790 93474 1279733 1027114 1271393 944202 1387650 1079938 939375 1407379 968459 1524020 1415528 1241125 1130900 1257680 1149373 1464040 1436007 1307797 1311165 1328332 1277442 1227977 1225304 1283131 1356278 2968503 1915641 1214503 1131833 1301091 1356619 1419218 1319566 Histamine 2741696 3021128 2701209 2892925 3070841 2948990 1564221 7367576 2462918 2120410 2310906 2062082 8140773 8949513 9445170 7800466 8493959 9245278 6881237 6051890 6624272 7479177 5507830 7625838 8176875 8017593 8101074 6564909 8800415 6079845 5692374 5753089 5986445 5946146 8169281 7060665 4127319 3907568 4400993 5170412 5919385 5454500 6189361 6932074 6339583 3820267 Hydroxyproline 7033044 7687618 3320417 5351039 3299898 5012695 2896074 4629665 7965410 3084543 3645722 3270708 17293379 20573484 21846690 12907736 24692114 26330157 23321645 23883995 21197197 22534896 24779638 21549972 11554132 12212378 15860897 9860893 11907446 15362625 16599628 16590946 18339499 21034124 10030364 10501592 16628695 10521697 16630330 13746689 12775763 8623045 10958725 12560880 11522168 10488978 Ile-Arg 2467768 1436101 1481105 1376451 1567938 2551406 848742 998146 1770403 1874102 1603143 1361793 1499231 2057174 1939091 1735790 1963529 1723570 1107503 1067813 628978 1632954 1208073 1313327 1343438 2191744 2075200 2074091 1732551 1517583 1556662 1716783 965199 1714861 246368 2100304 771180 942591 1468667 1258254 731268 1168591 1197697 629813 1217897 655458 Ile-Ile 1052749 799482 1328172 1116120 926922 1007266 768907 988644 881100 834131 874537 1045441 958853 955910 888757 925360 773921 934361 743597 734421 487438 574070 663945 774200 1293075 1193059 1702841 1549189 1984336 1153795 1295799 1153027 886544 1127772 1829043 1508521 690749 916393 806321 1059862 992025 1016873 990791 714031 694133 675224 Ile-Pro 5509861 5003799 4744099 5016266 5286294 4429860 2657196 4792073 5321964 5509411 4919707 4585538 12661143 16081078 15426032 12857032 16366399 15962065 17050993 15819656 9825590 18037556 10670814 16079482 9137486 5739583 10643826 7139523 10372260 8875618 9113977 9615913 10428780 12311980 11662753 10220688 7522195 6389319 11107647 13242646 13811501 9335692 14761241 13557317 13604763 8728936 Indole-3-acetamide 172112231 94404784 110739976 104218673 100857472 99006907 45106815 64114920 71564448 69005267 77680066 80566452 3063710 1901834 1831221 1731099 841815 1916301 2903091 3120678 3738641 4406832 3257903 6538697 2753930 2101543 2582264 1328347 2511245 1964821 2201721 3392184 5789415 3829167 8000580 3138748 1739022 2791394 3332287 1551666 6530037 5853332 12870335 8257722 11982498 2434657 Indole-3-carbinol 18815409 20137446 33673302 23704646 18312576 23839675 14157079 14100779 18072084 26248903 20569052 20903575 629478 427275 459908 415378 335236 471502 580453 541314 669704 674074 551778 1208573 652117 486783 664106 387067 577768 529017 777212 880789 1053604 546976 1021252 552299 395735 515798 370802 361309 1059870 884176 1819792 1212925 1437856 472390 Indole-3-carboxaldehyde A 20490082 12844644 10796485 4529544 12340417 16428715 3430296 7088368 7220269 11024731 7424207 6494310 1661758 1133625 836256 1195649 1030540 1014234 1028616 1478858 1234565 1151677 1204737 2139132 1742928 1284726 1033519 1404545 1784433 1555137 1857456 1626331 1270447 1581863 2860411 1087175 3285373 1847892 1120983 1350123 2051308 1290549 1169844 985048 1090544 2634276 Isorhamnetin-3-O-rutinoside 949421 1002832 1045651 1059780 1189497 1123191 486514 560287 733321 680925 710390 738276 8754539 8779240 8729849 6328492 6087128 7118011 2440538 1992648 3698501 2054034 2385079 2347848 9874058 15807306 10357513 6398903 9743068 10331322 9520247 7405060 9227106 7403421 17616504 20468311 6338961 11053992 12487020 8591832 14756090 16809113 15056863 13514202 16194432 5196266 Kaempferitrin 42294142 47607757 49151195 48210594 43886939 42431600 31769734 37031204 29021415 33149592 32314615 34942024 4730474 3061455 3486869 2980838 3274111 5115560 2931540 3250998 4664233 2381370 4623849 3210552 6578045 10842931 9069500 9067094 5924857 8177225 9749914 9479791 7140836 6516285 6737117 8354929 9434597 11374949 5986130 2851835 6503917 10216907 5566895 5705251 5095206 8996082 Kaempferol-3-O-rutinoside 63301111 51230498 52160901 73233229 64811250 50924101 24267307 45819550 48999954 39143844 42932113 45848155 30310149 31075538 28963066 29431974 30809403 37088917 14646687 15931677 21376027 13075034 17437286 20526961 52933488 40800322 835868 26760148 43268797 31638054 47403652 41169021 48033487 53196835 963489 70445606 32444689 38518108 55955983 27740977 64546940 60026799 69997991 53050940 67324398 34373581 Kaempferol-7-O-neohesperidoside 1257987 1312548 1554644 2483595 1512786 1257331 618817 987658 1266324 740924 916245 822957 638343 678201 699456 702285 722636 1008180 265267 274348 427623 305205 312462 265262 929341 872351 1280688 780031 1071309 577510 696119 463630 525608 663315 1800612 1768161 1119368 1180066 2239000 1178022 904007 754694 1092520 1092537 1336181 1134348 L-.alpha.-Amino-.gamma.-butyrolactone 21533406 11438230 25116196 23778350 22913452 21844704 6756819 7174001 7182089 7967417 6458385 6156561 15570727 14430287 17229854 18705193 15186417 15177710 17120566 19331515 16698594 16521528 18370241 21384912 15015977 11394061 16816905 15148388 15738696 18271981 17777024 20545587 20743869 17560946 21903980 17026172 18040563 17913953 14087484 12916231 17399353 14782848 17870029 17803680 17352394 23722560 Lactulose 2746676 1983430 2012324 2629880 2633147 2239748 1413710 1664957 2216220 1891852 1906818 2104259 2343545 2539921 2070949 2420546 3291210 2464615 2096431 2203143 1310071 2263275 1293324 1852522 1501545 1614279 1581713 1535730 2096999 1479035 1527214 1703399 1777301 1463487 2190660 1755821 1500548 1295141 1742456 2025871 1845885 1374172 1902130 1455514 2049865 1235505 Levulinic acid 327435 269582 399993 342757 261438 340789 258855 273710 348222 379475 285635 355953 433267 403355 388224 434359 441266 383253 264004 179203 251094 191162 186145 289510 455253 319998 386102 463847 438868 527210 538523 514310 483581 536546 586713 510140 340543 461124 376077 343156 827011 807402 638221 653021 560704 450350 L-Histidine, 1-methyl- 15086847 14318377 13218962 2003298 17093754 15821825 7908902 11011832 18374082 16451469 9306078 7368608 32904223 38462005 47203221 45571020 42119328 32531873 47041715 44203773 32208656 47562921 32147061 35050525 29756023 11202211 16545718 14745249 31116431 21588546 18770639 30642690 25035921 30606691 27054779 27162060 27661806 18947605 25320181 46212718 31734455 20482437 38482846 40543539 24580463 22205869 L-Histidinol 34411865 31854293 28382036 31866926 30010587 26577721 19291185 24186890 25995234 26092450 26256725 26153173 44766825 44744580 49880237 46631587 45179766 42504518 75999717 81518386 58656785 79279742 54284724 63095599 56755317 47144323 49183860 48195342 53670819 38138461 36539365 41078089 39330727 42315018 35462620 32642655 36872266 38293891 27437838 29897657 35579603 28504693 34229594 36262108 34032726 37313517 Linalool oxide 5103343 4592012 5507525 5633043 4785308 4861742 3964326 5525281 5683526 5836976 5114347 5024021 7496244 8283086 6936665 7079534 7310162 7864239 9110222 9881486 9097566 8001637 8270496 10827284 5824738 6276328 5989449 4851468 7278533 6574142 8008216 6105267 6620022 6406973 3903894 4432620 6209047 6639336 7288066 5973766 5480280 4629048 5246049 5746451 5321362 8932259 Lipoamide 3097118 251056 4035442 4213260 3769796 3474975 3310946 148824 3032260 3062387 2799555 3924991 8363114 10030535 10017061 12317226 10452226 10613523 4272511 7309642 12348006 5346104 18339603 5369447 22753016 25917940 31859501 36056109 35198685 28847314 41753434 25716519 24715771 21998231 13869288 19893108 34691146 43847063 6625483 7559002 8105733 11906610 7932898 8103750 7818475 41352158 L-Saccharopine 911193 1107531 1193252 1108423 1457793 1437150 1915301 2442389 1801062 2358066 2503929 2294594 5829308 7646786 10369259 8141337 10736607 5979302 5166398 5133507 3337841 3329031 4060002 4059487 3666521 4477256 4282757 4207708 2831287 3708749 4138263 3698164 4091715 5286755 3635222 4149764 1569362 1463685 4274826 4656480 3910675 3914093 3109172 3630867 4107785 1706430 Lys-Lys 88417 71959 10000 10000 102957 142097 68619 67037 110324 60285 127872 84010 850755 1336356 1586044 1639518 1241284 1118748 1928775 1796974 1318166 1631100 1316464 1308195 1148699 1494073 947730 896414 1196268 968991 878374 1051979 749340 1749514 1598106 1426066 1429416 600016 964404 2058500 1265380 1334934 1677867 1567476 960641 968925 Lyso-PC(16:0) 7980284 6353234 5534081 7054026 7924131 4978504 3201215 3399504 5459555 6486118 4968504 4017475 2194154 2193574 1853858 2315025 1599540 2350936 1422756 1173303 1810631 1033114 1804682 1689718 3259751 2614297 3719498 2282511 3860230 3168404 3108288 2445348 2500330 2726901 2685722 4305382 3701275 4323928 2285781 1695922 2569201 2482424 2981136 2279366 3719918 3705402 Lys-Ser 589234 578255 746157 743713 762772 608510 224019 394334 470705 612382 592666 591617 50529 166177 118741 187448 113641 56206 173334 152727 59245 102635 69707 139704 88962 56356 61868 40655 144060 38584 44919 73550 52560 138598 113674 74527 151747 10000 56062 125008 62351 50358 64078 112245 49600 51019 Lys-Val 475731 609155 509456 743569 522698 483630 279921 543838 607922 560799 616596 559385 894206 1021271 1064148 941194 756166 1085495 1069804 930666 839859 803601 664210 828519 1052731 860637 1072147 1008350 1062061 944959 885197 870427 944451 1170618 1354463 1416337 689612 895246 1042347 1101197 1328573 1081794 1429466 1380832 1033531 926525 Maltol 786914 682643 751191 182826 654243 714109 619338 726291 528033 784185 736089 660955 275541 277727 316735 265502 330395 276927 176136 190265 197765 188714 172931 234803 281484 237341 224507 232740 274013 213975 251611 204650 236544 208198 370428 304581 224990 222193 288256 297336 323222 357930 407319 342940 249081 218555 Melibiose 419071 307509 290232 394542 315470 307718 346472 532197 666507 648220 572214 672604 1444429 1706312 1819614 1821410 1635366 1382784 1290918 1101184 1173174 1561025 1099918 1179133 629810 395446 640573 585110 533139 437866 636095 780402 678882 735044 1551108 1390861 1645188 1142919 3170380 3045355 1489662 898737 1283262 1254838 1837698 1206114 meso-Erythritol 2440365 2339450 2176030 2073934 2190353 2433364 1782118 1954068 2235637 2223991 1884146 1862739 2931649 3426407 3602466 3559462 3914044 3699110 2919885 2806593 2102199 3126173 2148576 2721956 1791168 1723865 1773622 1511497 2105586 1363217 1333217 1728935 1499132 1534784 1951914 1947283 2008927 1961216 2734192 3558651 2487907 1924103 2616723 2898239 2430651 2105402 Methionine 18820207 20536531 18868991 20801303 22580832 20237999 10697827 18783394 19718023 17863747 20739587 17681307 15499229 14431942 15560875 12812558 15870718 13427505 18664633 19063817 13865096 16028382 12388364 17141991 9333300 9248605 9719725 7726874 11619065 9116663 9232647 10199385 9788226 11312079 13533720 13320167 16941536 17612847 11011046 12683046 13736280 9316517 14759164 13399114 13174793 16022593 Muramic acid 458906 373017 315015 246060 336198 351354 210497 297113 312203 302940 422101 344949 10022787 8631624 12843800 11382040 5513338 6173616 2092896 1888797 1164021 2047111 2267508 2259475 5123098 3306771 4673049 3305930 4258743 2205341 1507305 3925135 2350818 2164830 15962030 12813861 5575978 4907462 6871547 6918333 7656605 6335460 9426815 7506295 7609493 4245077 myo-Inositol 2316027 2291014 2038268 1604125 2474585 2392001 1494606 1671475 2432946 2083617 1863174 1639352 480628 542879 303555 468501 397595 477806 10000 10000 234272 10000 10000 10000 715045 594238 492452 488412 454557 552660 492663 638534 346556 452085 1365997 1191349 1630914 1299444 1072821 1240848 1059478 733283 1148640 1326703 1006693 1457611 N-.alpha.-Acetyl-L-arginine 48411938 46705732 43455313 45474813 44855433 37234820 25027730 32628986 40137057 37725668 35415721 33173719 39696973 45111175 45885182 44767974 43303178 38900094 62875399 43781997 39620712 47762998 47140781 52992144 56471494 48543006 60052277 48661856 50270626 45565762 47053999 46455741 62284753 65369481 43434551 40370463 62461680 39186671 48648195 53186435 48333243 47375527 53637973 61184768 57548169 51427246 N.alpha.-Acetyl-L-lysine 5837491 6829078 5860222 6233246 6305387 6926229 3775783 5217687 6671899 4773883 6523665 5652294 3736894 3110958 3357311 2801573 3440985 3691790 5461771 5077609 4450078 5648702 4888028 5204596 3387303 3171722 3519596 2750913 3890363 5274315 4780766 4545925 5097835 5128884 4155023 3678564 6919057 5069521 5112993 6617010 5124624 3784484 5337349 5923087 5459821 6725052 N.epsilon.-Methyl-L-lysine 31523236 24617956 30032306 41788830 33037658 27393803 12686617 21340720 24561336 23400362 27494923 22787055 22813079 27943151 31480936 29214740 34012456 23588416 51918452 51372092 31765363 60184382 35776729 38913358 17338142 12292548 15319536 13311482 18821784 17770145 16192034 20239368 22482630 23158224 9155980 9081427 16754747 10259454 10420683 15185634 12688742 10420873 14858936 13980075 13247720 14092757 N2,N2-Dimethylguanosine 807165 326984 254643 138404 563434 184877 125126 199787 266597 529416 203966 289117 47023 625261 590705 582636 677153 582517 205195 207036 188247 200198 346851 201809 501996 698523 749470 600719 888764 749885 828807 821202 794221 833051 793402 776661 443369 362299 206863 167848 977513 684528 996913 888914 1106424 452402 N2-Acetyl-L-ornithine 57690928 54449367 47057273 56386309 50692803 45489649 23118678 27299503 25676637 23808678 26553391 29633748 152747340 152284150 178822112 156100958 139645584 130323703 361272177 378127291 267736419 348822500 297859451 263987966 441108948 371004044 345238916 357415403 392706917 308937836 308511643 348444449 294252117 259728611 277106815 264147413 435672317 484410462 122792216 137756545 345109437 285760085 284322027 340411656 308236043 417719721 N8-Acetylspermidine 193245469 191424773 188964054 177697682 185881216 178159522 130663455 171128311 212108053 190958392 168725739 184620909 160059229 181133146 191123207 182648761 190140630 171379485 213640335 200513461 167668027 212886356 157526891 189860383 137481573 126950579 125759021 142233854 132928609 143405032 142377690 142367787 157750204 164546146 137296598 143461126 140929885 128901274 132738422 143011948 165205665 160827039 171368626 189007839 178456960 167677818 N-Acetyl-D-glucosamine 10000 10000 10000 10000 10000 10000 88098 59712 10000 212206 10000 10000 38864761 49908576 59831137 59757708 67275664 39237152 76647875 68696480 61235079 67039628 56382244 55807300 68939859 50046212 54947221 36621834 66690362 56235201 47043297 54309878 56559101 69690974 61461282 75506038 74083073 39127671 64556773 82380373 72622178 58949467 73844098 86219040 65781130 46139652 N-Acetyl-D-mannosamine 408473 577137 575555 402297 302711 410601 354971 329880 231680 238410 506940 364165 402259 446033 217841 376540 258062 643708 212792 320746 319806 329598 613342 493611 560614 274435 353614 268106 223010 204978 237526 462721 448250 337968 293721 299334 279861 239946 588908 589949 265651 165915 305798 281002 309770 400333 N-Acetylhistidine 2542099 2562152 2850791 3487379 3394231 2396928 1438659 2022523 2611586 2742145 2530965 2018067 5132837 4773696 10318156 10529436 9508251 5863888 13057755 13212321 13322255 12971266 13265848 12704958 4337661 3862160 3860934 3635198 5004170 4188027 4112454 4269302 4160270 9912105 3635414 3532113 3998524 3473641 4824863 9462136 3509688 3137520 5288323 5340574 3849362 4668632 N-Acetyl-L-tyrosine 1153362 1491905 1661370 1514596 1578717 1458252 1176889 1086257 1322156 1502425 1128607 914016 2163815 2181831 2032057 1960939 2182058 2159987 1854451 1762722 1686326 1606706 1222177 1964931 1580033 1767920 2146622 2239471 2223480 1858078 1781433 1861750 157928 2168253 980515 651005 844064 929990 1225180 1015501 2081163 1611000 2468367 2894691 144659 1809003 N-Acetylmethionine 641277 2006097 1217309 1502021 1265419 1572591 777525 1538660 1403464 2378044 1204445 3084805 228565 632029 754289 334826 758297 336512 687778 674130 110723 658493 227983 485565 147161 1102729 93455 1258020 144923 736207 224544 207501 231418 279123 896809 1362422 719342 799922 588588 542770 663041 3323701 2497285 716441 385753 857436 N-Acetylputrescine 25092315 1027728 24414596 24623199 24285985 24583224 21246024 26326286 31064495 27928600 28211306 658792 85157137 80837492 79725443 83563117 75372789 91529406 50279587 45525687 55344565 45316943 49645335 53705894 41828069 44222994 50072040 46630747 45897473 42593164 40853723 42515537 43121178 40861083 26532616 28485833 29311510 30083655 30994548 22951028 36647434 34053704 35489777 37650074 37496827 34250657 N-Acetyltryptophan 7112093 6650695 9817894 5920936 8294441 7390538 6192975 5291953 4827137 5226011 6548262 5738094 8358744 7866337 7165341 4958430 4840030 10491182 5908048 5934995 5164651 3384062 4472598 5522677 4277184 6810362 6870648 6191132 8087274 6688438 5038455 5552739 5452118 4690908 7100720 6135648 4796585 6837521 12433335 7842717 5719486 5635966 6128150 3300698 4809201 8460783 Neroloxide 3826637 4779735 5079680 5473649 4501386 5307102 4387818 5116560 5489521 5179475 4720227 4161544 132411 132213 77700 94621 86214 105043 119283 124989 177518 140339 167551 218619 129607 140651 151203 124914 139130 119766 122471 176292 151543 129316 133163 189909 158782 194473 145388 91448 97109 110288 109206 87659 102790 207710 Niacinamide 7270037 3370382 3259265 2318114 2806184 2819192 2796055 2664153 3835047 2753803 3435829 2593027 1654972 2220503 2687943 1645306 1965813 2061068 1346799 1452933 1415423 1246171 1219861 1306190 1604246 1344863 2154446 2108154 2221935 2264010 2495520 1880165 1601290 2675449 2145017 2172840 1519540 2020977 913158 1451839 1653242 1473511 1635331 1714803 1429620 2697366 Nialamide 89623 134959 271975 96731 75176 102576 66669 81894 80509 104524 81448 101774 46414 200825 194382 153536 225648 117286 509596 543603 88329 354427 216663 337313 198142 38663 82908 43914 80706 89622 84020 49432 139455 185097 55575 38430 44276 10000 115587 403689 48907 117502 130421 49160 24932 51156 Nicotinic acid 13643608 13178118 13828873 13123745 12600400 12824050 10458113 13693733 16167392 13596698 13087190 12812745 4528168 5324315 3999036 4719284 1345023 4511913 945275 949834 2199534 332917 2503344 1043295 4972915 3739036 5084648 3816173 5919151 4584024 5109426 5387353 5974574 6274895 7347885 6257030 6223394 6060167 3979577 4226027 6571933 4583450 7204188 6795926 7123801 5073759 N-Methylglutamic acid 25258242 24255554 22990262 27263349 26658275 23104424 19403144 30017423 30010685 27346821 34513006 29862436 42858983 51018550 58471914 49308221 59112887 46598112 33537594 31427567 26838909 34710047 32561915 28640726 31966241 41134543 28634997 39416939 31311738 36074024 34454222 34092125 31622329 36618074 33420946 41382207 18590603 18711066 32128096 29212844 38470036 33326664 41197299 41388632 37983083 17812034 N-Methylhistidine 5071325 4683359 4359595 6559409 4622837 5194654 1450937 5343688 3371882 1041402 5589790 4748371 1779368 1870074 3308129 1688318 1924252 2431346 3836911 2879995 3849521 3060101 2886031 4069955 4311760 5574565 5856516 5358315 3223361 3314212 4869435 3578266 3672870 4675991 2718554 4112887 3105236 3200574 4623582 2668094 3583437 3655122 4036653 4599486 4842716 3568823 N-Methylleucine 10000 10000 65188 68502 70293 10000 10000 57387 45763 10000 10000 10000 10000 60577 58339 53875 48883 37402 328545 155764 29585 117962 80218 99655 29389 26047 23716 28382 288959 64916 10000 31297 43827 10000 51315 28952 26986 48796 117289 77111 33536 41173 24396 44189 39989 31311 N-Methylproline 7975563 7957338 7399467 844923 7710628 8126093 7029669 5618667 7808313 8183998 5737923 5143598 2702645 2366011 2274531 2439982 2322358 2305583 2340211 2828519 4394581 2738421 3555768 3511113 2494257 3077591 2687076 3146422 2205016 2597719 2291016 2503994 3176493 2473207 1445861 1161400 2928632 3778468 2579138 1751483 2581156 3632833 2096906 1703340 1445835 1977625 N-Methylvaline 7948776 8080883 8161990 7655878 8449250 8138933 11391742 9175170 8141516 7621643 6953221 6671036 17149888 18864119 19576632 18356864 20736245 17115387 20503486 19988263 14628613 20616333 13863247 17547912 11479031 8787808 11553360 8703934 13099004 12782545 12796373 14001871 14440209 16628683 9543108 8882004 7608810 6850095 12272921 15826524 12435986 8670747 13133337 13170992 11784906 7801149 N-omega-Acetylhistamine 192230 151567 134852 132128 125579 171910 134728 49890 129713 145676 118296 53872 181070 234436 148455 191001 86609 129067 190330 226981 223255 162257 181835 201904 238893 118193 176676 162623 265012 261473 135365 269702 204824 170053 222676 241397 86778 165749 160472 115897 246052 199710 262354 112863 196100 119968 N-Trimethyllysine 1188738513 1142442208 1012497277 873808658 1105961664 1084043711 638833799 916183571 1130898865 946391107 1019750895 911344888 830659871 948385296 975482620 962768670 1055842719 920734372 1155327822 1038560319 730128190 1171750027 774101268 960018264 648943134 461578048 620265644 469676717 661193332 520803986 546820105 594361373 639839530 772061958 692311202 639874999 570970498 392888826 670481927 834084061 686248832 545297040 754681741 718783615 712506078 568724334 O-Acetyl-L-serine 1554370 1236165 1880370 155907 1196990 1548386 2241674 659289 1913648 2276078 685187 272151 7844854 4972278 6933408 6941546 3603047 7969670 9076841 8945232 4962926 3138180 5477792 5046815 5856054 5115565 6259107 6550192 8360770 4690431 5364930 4611171 5062390 4114195 4364010 6247917 4011772 5167028 8234304 6760886 4117486 5448842 4303699 5915189 6923540 4422675 Octadecanedioic acid 10000 10000 10000 309220 10000 81747 10000 10000 10000 943561 10000 325925 10000 179467 10000 10000 10000 10000 29784 21303 10000 10000 41985 10000 10000 10000 263433 112965 10000 10000 10000 383020 10000 10000 10000 10000 10000 10000 45472 10000 22420 96326 265322 10000 10000 10000 O-Phosphothreonine 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 673742 987311 1143830 950798 1442901 634873 2732795 2681453 1628211 2498394 1919902 1927236 863164 677347 677315 591843 659868 549247 456281 591785 534228 759247 1593172 1818700 2179811 1097877 2056754 4699975 1609408 1636176 1526354 1823077 1390261 1793787 O-Succinylhomoserine 256254 195988 228246 177276 181005 213854 66318 137775 180314 199743 114481 86144 579613 678473 499682 553516 547909 700334 302155 304299 337734 563005 304562 332555 189215 221248 256576 187974 298178 99949 77924 224234 135980 161840 461710 282228 527304 282279 368889 738318 210173 194547 309646 344144 310389 388562 p-Coumaric acid 399678 155056 102686 134647 181559 121105 206391 122036 126622 292835 218489 122418 106221 105060 119037 98223 148715 89193 89611 378388 143563 64458 126565 89800 57537 60569 118658 142630 106085 104337 115654 102629 127095 126583 86116 182711 58868 117034 139805 116363 132926 144839 119939 136476 104375 145975 Perillaldehyde 9437741 8357489 7452964 11235499 267999 9060204 7022293 317863 7196550 8859011 242910 5735545 12466285 12650448 11999606 10688439 9835868 8102322 13171457 11628854 6616629 7645623 5819740 9143546 12524192 2991127 11857383 3670611 14963787 2834606 4169282 12962948 6287334 13605778 7020660 6811231 1873403 1822937 8719833 8027048 10333260 4230710 11560771 7808952 9813397 2408478 Phe Lys 552879 370235 324994 432470 401462 410637 141640 240209 493012 205786 222651 317807 10000 124069 123310 80330 101876 10000 107679 10000 10000 10000 78725 10000 216661 118849 125261 167228 134674 102776 62473 241728 59758 108978 123448 83926 75833 237884 10000 10000 61176 66552 10000 85549 10000 76064 Phe-Arg 620724 233624 261540 489478 284765 537387 272532 252264 357966 265224 611771 193307 195625 240949 243968 255811 190772 10000 167979 10000 10000 10000 10000 10000 10000 177654 199384 224012 226984 154639 513318 142066 10000 10000 221662 286241 10000 285095 10000 144449 251197 10000 10000 10000 209789 10000 Phenylacetaldehyde B 99170400 128382744 131206331 131295270 118935797 127112419 102833346 114607099 116117171 105809992 110219824 113435240 11539521 10244685 10262816 12782023 7259295 11643214 25708624 7742344 22749335 7317131 23459292 14052964 20020459 28552773 20930627 25883867 17529399 24406671 25460253 21701449 18501006 15158228 28416304 24517518 34092118 57270821 28044741 16108043 19358928 32182973 15897339 15870819 25319820 34461193 Phenylethanolamine B 38826028 50377889 51206608 53814263 49333898 51844628 41660240 45246523 47531794 43481857 44137337 44707625 6553633 5519781 5396181 5413485 2877322 5470112 2550086 3003416 8887202 2901483 8784827 13317161 7511082 10975613 8075264 10434336 8976850 9871862 8758170 9541493 8950811 8834627 9971798 9851416 13206175 22516670 11385924 9184171 10593690 9047396 12739821 10694610 10327307 14648960 Phosphocholine 312480638 354489292 313749551 308626153 351415597 379121294 190222078 310091413 393602742 397104930 382006767 387728544 267860286 141241172 226707624 215105029 223390817 336428665 176927537 188127099 228615150 151770369 205561740 211940791 62950884 150052795 145471328 91738611 155068538 192365026 106863014 163260857 166280110 80079099 174659013 227096224 232292765 266997989 138106811 145286942 178615841 222173900 173792570 180027731 169084017 146875462 Phthalic acid 123001 531333 44581 90483 89521 129954 39418 168616 60253 228515 114814 135204 18724 14344 122615 12254 17128 32470 105083 10000 76042 16013 25610 19478 19499 52953 21604 33694 10000 36488 69236 75715 34342 28824 22731 74218 23599 35933 116028 116158 10000 80742 134070 50144 29486 30793 Phytosphingosine 76374 243350 1552070 2444579 1751286 1892597 10000 2000397 10000 99632 1595462 1599090 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 506157 10000 421046 10000 10000 10000 10000 10000 10000 10000 476025 10000 10000 10000 241319 10000 10000 10000 402751 Pipecolic acid 19412968 17152791 16237728 15138655 18132572 16876885 9843584 12210970 15147435 18306342 11383782 10882614 5233210 2018337 2039124 1617111 5399992 4957355 4814250 1399509 1345604 1644306 1259564 1361328 6985364 4245652 6029545 4726680 7255797 5018468 4591221 5935298 5420883 5879748 10010373 10185224 5251090 4564660 3659971 1468116 6952314 5523404 7465357 6516450 6355965 4868915 Pro Gly 7304939 9225502 7963143 9907882 8579497 8507365 3814963 5631099 7467188 7092065 5979888 5560860 3912784 4959859 5355872 5272016 5418011 4880094 5752636 5306354 3644406 4482147 3905162 5002324 3841958 4961306 4609564 3943941 3714016 4572662 5015084 4142310 5167706 5127473 6346656 5272469 7613742 8580574 5439689 5024722 6598611 4862598 6031319 8428781 6956523 7843688 Proline 509546534 468515174 446041600 435613535 457536652 434893811 287287074 449577779 487158413 484949783 442928372 421181329 236504041 244207477 243956052 231046410 238869930 238720360 373414039 375766464 298835158 387071661 296159255 362962618 305879588 246460826 277469058 244027372 314450670 204481088 220436984 227835301 243582911 259504896 443117580 215863626 380377128 370073401 737451632 744770101 411966832 373264720 414407057 414071056 405822813 341481406 Proline-hydroxyproline 187519 87451 99476 69593 100520 101351 69435 85861 109395 89716 87600 59356 207632 125465 90787 85035 102376 99752 93942 70818 78398 123828 84774 217746 96303 75535 81433 59958 164079 98837 93485 94522 194943 92006 99612 234919 83539 193320 83874 127154 130419 65994 116579 106344 118493 199140 P-Toluenesulfonic acid 716019 915932 896734 864863 955754 774746 519781 745248 1020146 1067784 979402 803598 1487250 1621530 1598874 1422245 1526647 1026911 1897500 2036194 1326752 2462228 1384369 1562379 1897931 1413384 1668308 1385574 2133303 1524569 1282811 1688429 1622116 2091597 3371162 2997072 2891082 2051257 1840415 2719033 3412647 2005496 2882558 2796024 2954259 2794403 Putrescine 67960984 52472409 61554926 52555150 60202156 51709002 29781603 49529496 59235388 50678671 54901121 60648417 36013906 41840977 51001151 45831909 53884288 37439345 22113851 22683385 12728290 27435955 13791533 17049464 10405336 7711488 9348995 7723949 11695625 10724728 10539054 12232821 13973767 15278120 6733539 6102834 8609619 5764778 8946651 14562234 9636470 7535628 10918388 10325831 9545935 7027709 Pyridoxal 8155256 8034843 9360918 11231700 8015362 7539824 5336524 7667615 10919077 8079176 7758823 7567893 3486430 2684934 2616234 3208640 2366910 3518083 3552858 4353247 5321177 3762524 3732606 4509163 2913105 3363969 4822331 4200568 3369459 3636092 3613017 4096120 3181538 4199173 3254154 3757383 4355865 4923074 4245530 2671836 4485144 4091274 3244573 3524235 5223406 6700236 Pyridoxamine 8220277 4700490 3282856 3221030 4101909 4312184 2080200 2547523 3273984 2723589 2779379 2453358 2806126 3784886 3340242 3015839 2660129 2857892 3506770 3564925 2220039 3510758 2582625 3041286 2501185 1730886 2476282 1952488 2783130 2179361 2834456 2627234 2488243 3243890 2411948 2490565 2129785 1733258 3064565 3067088 3199254 1755036 3528699 2767119 2664200 2541980 PyroGlu-Val-Lys 1397583 918731 931356 1420553 1248718 909494 410310 632790 962235 1195378 911412 717580 843310 679972 981396 1166354 1067721 827616 1111806 1153750 696407 892655 923803 1119461 1100845 953939 1139935 1017151 1298424 920291 835941 928752 1062641 1057647 912833 1151312 1728823 1178181 884618 826975 1104257 903896 1737287 1455299 917145 1517732 Retinoic acid 122193 235437 164881 211258 297001 190811 81596 135281 195408 170320 246124 171863 41074 65123 10000 52909 41692 60788 25426 47710 48475 27963 70718 26805 52786 98908 34890 66686 55885 63851 82138 82588 63753 48678 46087 75393 180934 171347 65051 51051 85679 39791 63431 84370 104630 158243 Rutin 397585 418346 419537 482425 400363 518841 247921 233811 305536 313733 211171 193529 1535744 1110007 1081841 1567388 1464001 1361468 464345 348959 561379 521157 479784 417834 2893694 2010297 2486773 2370110 2847018 1902663 1566089 1811885 1682449 1812009 8115389 8173426 1330735 2544488 2341932 3235792 6390485 5355177 4822714 5321253 4687739 1434587 S-Adenosyl-homocysteine 23931929 27377545 22951130 23677006 28101125 25030853 12902929 21078889 24286929 15991923 22815821 20568848 3161859 3153173 3389735 2777965 2898514 3124389 2532495 3490963 3752228 2714640 3248132 3378290 4218513 4010491 4706075 4656996 3538907 4008682 3340593 3497140 3298244 4336328 5082501 5330587 9970523 12671033 5054504 4843653 4419238 4829872 4673322 4632635 4726313 10701238 S-Adenosyl-methionine 6902406 5425957 5527111 11327495 6156661 6903577 4457807 6496101 4786327 5495990 8454342 9616476 962371 4146233 5141322 3254454 23626106 1080662 26116176 21187205 860041 26880608 828891 3373844 1444807 1043804 1142839 994645 1496708 1356929 1252057 902231 1253885 6943806 1177468 1356840 1343873 913251 1491368 23113075 942896 1072430 1674542 2153362 1109798 984409 Sinapine 1099535 606948 781590 1943465 2209184 937586 86160 80861 10000 106710 77527 82526 20549129 17448343 22640011 14181310 14148613 15300263 3530038 2247110 4407375 1719280 2242520 1727870 304824112 204518192 247373505 330270343 219329346 2050708 3233228 2460514 3260023 2076470 67580545 61753276 4114427 15280179 1593578 478621 407676 355141 394169 447966 414760 263768 Sinapyl alcohol 1524001 1738662 1535015 2176124 1790889 1646743 1774353 1392510 3050407 1442713 1458213 1928941 20970836 19810966 24670523 20969763 20977182 25028904 7289139 6425738 5904595 6340744 4467408 7736552 5374915 5647419 6101273 4922133 5513874 6268108 6582965 6472030 6114891 7998912 33873039 26058831 8399546 11990512 26646428 24657543 27581796 20903465 25771206 28794918 25478395 4973503 sn-Glycero-3-phosphocholine 1874004300 1930021986 2062464671 1977068114 1906305968 2032689797 1690690882 2416084992 2501204491 2527246911 2311065887 2391576303 1159325399 1072071415 1131997834 1210563171 1145646520 1075869758 2077324470 2061372387 2067109020 2034517443 1867298896 2047433829 1639938809 1757608463 1680961184 1669344322 1636868437 1395675897 1529868174 1610302254 1648115648 1716069027 2090136666 2037502766 2099176676 2343300990 1899825534 1788262379 2126925733 1950402621 1969795559 2005970111 2293300824 1998358148 Spermidine 1295814948 1129195027 1140610122 1273744818 1044761232 1123360960 802312168 1143153552 1142261852 1089984058 1276751157 1262809698 225872561 185944239 217483017 233602688 274496778 230495230 376337199 328086727 218717584 327691481 239058533 319343356 208336774 168742739 199629863 149124612 201976424 194479078 179134467 200180090 208710844 252631827 176620824 224592580 265884870 156189202 150995983 377275811 212515854 227321609 316154212 262805546 220949217 205332508 Sucrose 18828714 16236580 15581140 19318399 18802933 17220452 12475997 15631811 17294614 17736806 18833006 16599595 6663190 7558297 8508845 7345051 8369902 7708605 9076835 9465529 5427027 7596549 5735835 7599693 7197580 6159186 7560129 5524249 7668649 5876547 6114930 6666999 6694296 5922684 12241368 11580333 8017753 8051053 14268435 15302162 10571735 7597231 10905126 10635670 9367406 7054787 Sulforaphane 219354948 472581657 351513355 360265049 324740675 364996962 532460118 279776 417132857 443428924 319257827 396069499 243176902 316160703 293296668 335985117 350782468 312052083 195890705 309830829 520244865 261434900 661035354 252909852 546913347 660380048 629375822 729218365 648224040 628771583 693054212 587018957 434346278 487476366 551920534 680302807 983708977 1139653700 298338883 375500029 316637762 473692876 303478312 332241233 310746721 1093868303 Syringaldehyde 3460823 4768351 2147307 3414323 1981457 4167178 2032915 4918048 2971103 3154489 4620627 2291293 590242 395689 321521 626480 207182 632517 250751 243092 1140586 278540 812670 930146 697755 349036 704988 579285 655505 550536 590041 659085 702562 628097 635531 470408 551714 741219 792014 428314 579506 794872 511739 679999 898254 599001 Thiamine 5141393 3444608 3442162 2624980 3489604 2837940 2541162 3462115 4581376 3545981 3223190 3722407 6643854 8386251 8014969 7263770 10578756 7129131 2978124 1093919 2455944 2738863 2951455 2496702 3591566 3210156 3141097 2794408 3302502 2988967 2947921 2612366 3040558 2398144 2929941 2911104 1630567 1915112 3730792 3274028 2664696 2859333 2276498 2612737 3388475 1763300 Threonine 541326921 565506501 532643708 540741555 576883748 482437315 369296337 503562398 634363031 551496777 509765775 470294504 277145255 296484754 337644671 329226746 346560474 290585268 290783778 275817349 205584902 278035144 184202495 257931038 234979559 175326877 212761329 170925881 235306912 236565045 237622478 230025058 238016956 281964572 282806696 258138129 287390335 245545115 307818156 402209325 326471629 274171142 344289059 335198032 337800556 310764209 Thymidine 473243 670766 312935 307412 290295 358651 274690 225294 387819 327082 272943 314616 1871939 1644113 749496 1519905 516236 1554462 289491 347114 862825 204828 1154309 895623 2008964 1753188 2096054 2167024 2185713 2197773 2093344 2010822 2121434 2586545 3323902 3445224 1136113 1325379 1533645 754490 3496149 3151329 2607596 3769145 4221299 1168704 Thymine 1735508 2988703 3056032 1528876 2970098 1555853 905328 1316383 1887820 1477397 1228743 2295063 11212313 12941046 11186401 11062414 5766448 9784754 6791897 5235478 4284029 673795 5476021 5365683 12631653 11578521 13405608 13115653 13698487 13666950 15012894 12195890 15615600 18113645 21486924 21478458 6699849 7961505 8738812 8550694 22433364 20164460 19890915 23373771 26993475 6585252 Thymol 235120 435054 118657 153327 197635 226383 295279 443487 330845 138252 109613 91080 72441 70394 83341 113557 58443 130211 98933 56833 48880 11441775 62470 142329 50548 21979 56979 40477 83562 529391 48968 46810 51667 97291 38699 33287 71320 118082 79005 66080 104812 41038 51876 104935 66616 83504 trans,cis-3,6-Nonadien-1-ol 286803 444045 359366 439739 449731 386850 254131 446303 436600 353949 429300 385532 305676 1262274 1550995 1239508 1770309 479925 2193944 3537412 254135 3704047 376495 879424 311954 308434 238482 337547 234833 265982 248096 170273 211903 237538 213491 192150 212533 270532 280246 965071 179054 270590 256657 239259 200571 246382 Triethanolamine 3679068 3967482 4023740 3308211 7037904 3581231 3779922 5004463 4179226 16549458 3935178 4206949 2133646 2042929 2263470 2486178 1582867 2113399 1186165 1162303 1478931 2053007 1401235 1949161 1691326 15622719 2043744 1458607 1492793 1890406 1495276 1593724 4502760 1818751 1609832 1717884 3755522 3198197 2138760 1626266 1661418 2336759 1965474 1866695 2267955 4411839 Trimethylamine N-oxide 135109 228508 85998 68358 185833 172781 86946 88552 96527 99416 55966 51420 1152086 1157417 1155191 978210 1270469 1106196 2068752 2101804 1739527 2093155 1593160 2243836 780876 588168 743837 673161 827654 448164 518920 518245 581276 530298 877219 1052902 944719 867405 758646 918989 872232 785004 884126 790073 855129 879197 Tyrosine 1820602 1681517 1565605 2131095 2161544 3866207 1557620 3258279 2288709 2029515 2185567 2647046 6609102 6160461 4972697 5806030 4742233 6165879 5335683 5631925 3780760 5307883 3531503 4845158 3446769 2281586 3954373 2235792 3952816 2849816 3401615 3645672 3860658 5170808 4883517 3925991 2046782 1366702 5146310 3591008 3955765 3204239 4583513 4105585 3935046 2059395 UDP-Glucose 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 137052 143876 232812 148238 138259 152269 315863 299089 254645 343634 376531 179450 250737 336327 333586 425392 203824 222309 228106 292701 222126 262564 577485 449223 350006 454836 419106 371049 267479 485943 244842 334399 214319 382444 Uracil 142182 129803 164205 304916 190405 177496 149704 164327 184533 144769 92155 117341 909994 1587055 2736914 1465671 2180600 1260842 814139 916229 710417 841915 608872 766870 3451146 3215757 3323967 2641782 3005085 1006136 2807844 2823829 3377581 3649948 1803469 3933225 441264 645348 911254 606168 4980399 4248025 5368920 5285157 5424251 885426 Urea 14794876 13995814 15551556 14935544 14636840 15365417 10490163 12871173 14339344 13162160 14514892 12309329 26496314 24309557 25071410 23983942 22188874 23804268 53616308 55211864 55913827 50636581 53535310 63556904 13872643 12777764 12702092 11862630 14280518 21001429 23924360 22097563 24315977 20859464 8036236 6451054 11293848 12151719 11957797 10823752 11201864 10944484 12935863 11999022 11802530 18343811 Uridine 5'-monophosphate 3199103 2678130 4085985 3348374 2303701 2379804 1303923 1877542 2214314 2046063 2087230 1915668 1668832 1859856 1910003 1938039 1540764 1284997 1576955 1572993 1299062 1737485 1422907 1794825 1856374 1330274 1599586 1024437 1840575 1428673 1444544 1762725 2022799 1921163 2256562 2198681 3256526 2080617 2296285 2887049 1995449 1463875 2245435 1959095 2234076 3127189 Uridine-5-diphosphoacetylglucosamine 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 700941 1353422 1606558 1484657 1942865 878051 1616416 1411905 1445431 1898697 1496557 1048276 1269406 1127830 1169228 1387656 1135235 1166961 1026995 1393024 1110528 1415407 1693819 1993784 1678342 1206578 1376614 2034092 1330644 1552260 1220909 1666203 1437290 1281829 Val-Arg 2068455 187451 1709490 1688479 2495271 1931357 1042984 1873242 1670238 1573599 2191737 1873754 340656 643819 398243 358644 558665 447545 515545 309691 138490 490554 534298 369582 297421 598685 498002 324549 417369 273491 269850 227798 558890 406161 490558 726609 342752 551386 195178 271714 299587 246961 320209 298384 189660 573767 Valine 41742635 39111233 36517841 38485039 39163549 36385851 31110128 35609348 46395736 39989175 37537477 38860599 34056084 28465291 31948630 45083886 44595567 33403353 70737888 82488016 40120598 100403037 24148505 62099506 32929166 22900905 33827410 23394920 35605434 25675741 26589448 27545197 29569960 43953188 32727482 31015185 22805753 21853178 26836438 31437888 30026135 23554974 36966676 35606976 28584030 20629801 Vitexin 10457093 12346691 12453252 12445543 11041971 10828549 8205148 9167268 7323074 8076359 7934270 8989523 1044018 829222 894760 901846 730731 1361830 767979 897378 1374894 669496 1183922 703664 1865110 2922937 2155645 2406375 1483418 2057005 2444388 2439914 1697354 1884584 1833803 2096719 2463806 2975810 1686117 831305 1691816 2394025 1742729 1578016 1359214 2238026 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name rtimes (mins) quantified m/z Adduct InchiKey (-)-Riboflavin 6.01 377.146 [M+H]+ AUNGANRZJHBGPY-SCRDCRAPSA-N (2S,3S)-(-)-3-Phenylglycidol 3.9 133.0639 [M+H-H2O]+ PVALSANGMFRTQM-IUCAKERBSA-N (S)-(-)-.alpha.-Methylbenzylamine 6.61 105.07 [M+H-NH3]+ RQEUFEKYXDPUSK-UHFFFAOYSA-N .alpha.-Pinene oxide 3.44 135.1155 [M+H-H2O]+ NQFUSWIGRKFAHK-UHFFFAOYSA-N .beta.-Methylphenethylamine 6.57 136.1122 [M+H]+ AXORVIZLPOGIRG-UHFFFAOYSA-N .beta.-Nicotinamide adenine dinucleotide 9.68 664.1172 [M+H]+ BAWFJGJZGIEFAR-NNYOXOHSSA-N .beta.-Nicotinamide adenine dinucleotide phosphate 10.14 744.0837 [M+H]+ XJLXINKUBYWONI-NNYOXOHSSA-N .gamma.-L-Glu-.epsilon.-L-Lys 9.75 276.1566 [M+H]+ JPKNLFVGUZRHOB-SFYZADRCSA-N 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine 5.32 522.3562 [M+H]+ YAMUFBLWGFFICM-PTGWMXDISA-N 1,1,3-Trimethylurea 1.28 103.0834 [M+H]+ COSWCAGTKRUTQV-UHFFFAOYSA-N 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 4.35 778.5389 [M+H]+ XXKFQTJOJZELMD-JICBSJGISA-N 1,2-Diamino-2-methylpropane 7.61 72.0809 [M+H-NH3]+ OPCJOXGBLDJWRM-UHFFFAOYSA-N 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine 4.3 782.5694 [M+H]+ FVXDQWZBHIXIEJ-LNDKUQBDSA-N 1,3,5-Benzenetriol 8.32 127.0391 [M+H]+ QCDYQQDYXPDABM-UHFFFAOYSA-N 1,5-Pentanediamine 7.06 86.0965 [M+H-NH3]+ VHRGRCVQAFMJIZ-UHFFFAOYSA-N 1-Cyclohexylethanol 1.14 111.117 [M+H-H2O]+ JMSUNAQVHOHLMX-UHFFFAOYSA-N 1-Heptadecanoyl-sn-glycero-3-phosphocholine 5.22 510.356 [M+H]+ SRRQPVVYXBTRQK-XMMPIXPASA-N 1-Hexadecanoyl-sn-glycero-3-phosphocholine 5.42 518.3253 [M+Na]+ ASWBNKHCZGQVJV-UHFFFAOYSA-N 1-Isothiocyanato-7-(methylsulfinyl)-heptane 1.06 220.082 [M+H]+ OGYHCBGORZWBPH-UHFFFAOYSA-N 1-Isothiocyanato-8-(methylsulfinyl)-octane 1.03 234.0983 [M+H]+ BFBMDZOSZQDEKW-UHFFFAOYSA-N 1-Kestose 9.59 527.1588 [M+Na]+ VAWYEUIPHLMNNF-OESPXIITSA-N 1-methoxyindole-3-carbaldehyde 0.96 176.0726 [M+H]+ NFGIENSPALNOON-UHFFFAOYSA-N 1-Methyladenosine B 7.26 282.12 [M+H]+ GFYLSDSUCHVORB-IOSLPCCCSA-N 1-Methylhydantoin 1.19 115.0578 [M+Na]+ RHYBFKMFHLPQPH-UHFFFAOYSA-N 1-Methylnicotinamide cation 1.52 137.0712 [Cat]+ LDHMAVIPBRSVRG-UHFFFAOYSA-O 1-Monostearin 0.97 359.3195 [M+Na]+ VBICKXHEKHSIBG-UHFFFAOYSA-N 1-Oleoyl-2-acetyl-sn-glycerol 0.94 381.3005 [M+H-H2O]+ PWTCCMJTPHCGMS-YRBAHSOBSA-N 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 5.66 454.2933 [M+H]+ YVYMBNSKXOXSKW-HXUWFJFHSA-N 1-Propanamine, N,N-dipropyl- 2.02 144.1749 [M+H]+ YFTHZRPMJXBUME-UHFFFAOYSA-N 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 5.29 524.3718 [M+H]+ IHNKQIMGVNPMTC-RUZDIDTESA-N 2-(N-Morpholino)ethanesulfonic acid 6.24 196.0641 [M+H]+ SXGZJKUKBWWHRA-UHFFFAOYSA-N 2-alpha-Mannobiose 9.46 343.1238 [M+H]+ HIWPGCMGAMJNRG-VXSGSMIHSA-N 2'-Deoxyguanosine 5'-monophosphate 9.14 348.0661 [M+H]+ LTFMZDNNPPEQNG-KVQBGUIXSA-N 2-Furancarboxylic acid 2.61 113.0234 [M+H]+ SMNDYUVBFMFKNZ-UHFFFAOYSA-N 2-Hexenal 1.16 99.0806 [M+H]+ MBDOYVRWFFCFHM-SNAWJCMRSA-N 2-Hydroxyquinoline 1.42 146.0642 [M+H]+ LISFMEBWQUVKPJ-UHFFFAOYSA-N 2-Ketobutyric acid 7.77 103.0391 [M+H]+ TYEYBOSBBBHJIV-UHFFFAOYSA-N 2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine 4.02 716.5234 [M+H]+ HBZNVZIRJWODIB-NHCUFCNUSA-N 2'-O-Methylguanosine 5.63 298.1142 [M+NH4]+ OVYNGSFVYRPRCG-KQYNXXCUSA-N 2-Phenylacetamide 1.13 136.0817 [M+H]+ LSBDFXRDZJMBSC-UHFFFAOYSA-N 2-Propenoic acid, 3-(4-methoxyphenyl)- 4.34 161.0599 [M+H-H2O]+ AFDXODALSZRGIH-QPJJXVBHSA-N 2-Pyridylacetic acid 3.8 120.0445 [M+H-H2O]+ BPSNETAIJADFTO-UHFFFAOYSA-N 3-Aminopyridine 6.71 95.06 [M+H]+ CUYKNJBYIJFRCU-UHFFFAOYSA-N 3-Furancarboxylic acid 5.53 113.0265 [M+H]+ IHCCAYCGZOLTEU-UHFFFAOYSA-N 3-Hexen-1-ol, (E)- 3.23 83.0856 [M+H-H2O]+ UFLHIIWVXFIJGU-ONEGZZNKSA-N 3-Hydroxy-4-methoxycinnamic acid 5.27 177.0483 [M+H-H2O]+ QURCVMIEKCOAJU-HWKANZROSA-N 3-Hydroxynorvaline 7.73 134.0834 [M+Na]+ LGVJIYCMHMKTPB-IMJSIDKUSA-N 3-Hydroxysebacic acid 2.31 219.1272 [M+H]+ OQYZCCKCJQWHIE-UHFFFAOYSA-N 3-Methylcytidine 6.97 258.1089 [M+H]+ RDPUKVRQKWBSPK-ZOQUXTDFSA-N 3-Methylhistidine 9.35 170.0936 [M+H]+ JDHILDINMRGULE-LURJTMIESA-N 3'-O-Methylcytidine 4.99 258.109 [M+H]+ RZJCFLSPBDUNDH-ZOQUXTDFSA-N 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid 7.88 239.1116 [M+H]+ JKMHFZQWWAIEOD-UHFFFAOYSA-N 4-Acetamidobutyric acid 2.11 146.0685 [M+H]+ UZTFMUBKZQVKLK-UHFFFAOYSA-N 4-Amino-1-butanol 6.56 90.0915 [M+H]+ BLFRQYKZFKYQLO-UHFFFAOYSA-N 4-Aminobenzoic acid 7.28 138.0643 [M+H]+ ALYNCZNDIQEVRV-UHFFFAOYSA-N 4-Ethylbenzoic acid 4.35 133.0648 [M+H-H2O]+ ZQVKTHRQIXSMGY-UHFFFAOYSA-N 4-Guanidinobutyric acid 7.5 146.0925 [2M+NH4]+ TUHVEAJXIMEOSA-UHFFFAOYSA-N 4-Hydroxy-3-methoxybenzyl alcohol 1.89 137.0651 [M+H-H2O]+ ZENOXNGFMSCLLL-UHFFFAOYSA-N 4-Hydroxy-6-methyl-2-pyrone 1.37 127.042 [M+H]+ NSYSSMYQPLSPOD-UHFFFAOYSA-N 4-Hydroxybenzylcyanide 1.25 134.0456 [M+H]+ AYKYOOPFBCOXSL-UHFFFAOYSA-N 4-Hydroxymandelonitrile 2.49 150.0523 [M+H]+ HOOOPXDSCKBLFG-UHFFFAOYSA-N 4-Hydroxypyridine 9.85 96.0445 [M+H]+ GCNTZFIIOFTKIY-UHFFFAOYSA-N 4-Hydroxyquinoline 1.64 146.0635 [M+Na]+ PMZDQRJGMBOQBF-UHFFFAOYSA-N 4-Imidazoleacetic acid 7.8 127.0503 [M+H]+ PRJKNHOMHKJCEJ-UHFFFAOYSA-N 4-Isopropylbenzoic acid 1.01 165.0929 [M+H]+ CKMXAIVXVKGGFM-UHFFFAOYSA-N 4-Methyl-5-thiazoleethanol? 1.15 144.0489 [M+H]+ BKAWJIRCKVUVED-UHFFFAOYSA-N 4-Methylimidazole 3.18 83.0605 [M+H]+ XLSZMDLNRCVEIJ-UHFFFAOYSA-N 4-Quinolinecarboxylic acid 4.36 174.0558 [M+H]+ VQMSRUREDGBWKT-UHFFFAOYSA-N 5-Methylcytidine 6.37 258.1094 [M+H]+ ZAYHVCMSTBRABG-JXOAFFINSA-N 5'-Methylthioadenosine 2.21 298.0972 [M+H]+ WUUGFSXJNOTRMR-IOSLPCCCSA-N 6,7-Dihydroxycoumarin 1.27 179.039 [M+H]+ ILEDWLMCKZNDJK-UHFFFAOYSA-N 6-Hydroxy-7-methoxycoumarin 3.28 193.0497 [M+H]+ SYTYLPHCLSSCOJ-UHFFFAOYSA-N 7,8-Dihydrobiopterin 7.13 240.1112 [M+H]+ FEMXZDUTFRTWPE-UHFFFAOYSA-N 7-Amino-4-methylcoumarin 2.36 176.0755 [M+H]+ GLNDAGDHSLMOKX-UHFFFAOYSA-N 7-Hydroxy-4-(methoxymethyl)coumarin 6.64 207.0654 [M+H]+ PRVOZGKAZHXKMM-UHFFFAOYSA-N 7-Methylcoumarin 6.65 161.063 [M+H]+ DLHXRDUXNVEIEY-UHFFFAOYSA-N 7-Methylguanine 5.25 166.0742 [M+H]+ FZWGECJQACGGTI-UHFFFAOYSA-N 7-Methylguanosine 7.31 298.1144 [M+NH4]+ OGHAROSJZRTIOK-KQYNXXCUSA-O 9,12-Octadecadiynoic Acid 0.95 277.2222 [M+H]+ KDYILQLPKVZDGB-UHFFFAOYSA-N 9-Oxo-10E,12Z-octadecadienoic acid 1.15 295.2138 [M+H]+ LUZSWWYKKLTDHU-ZJHFMPGASA-N Abietic acid 0.91 303.2256 [M+H]+ RSWGJHLUYNHPMX-ONCXSQPRSA-N Acetyl coenzyme A 9.45 810.133 [M+H]+ ZSLZBFCDCINBPY-ZSJPKINUSA-N Actrarit 1.28 194.0871 [M+H]+ MROJXXOCABQVEF-UHFFFAOYSA-N Adenosine 4.79 268.1044 [M+H]+ OIRDTQYFTABQOQ-KQYNXXCUSA-N Adenosine 5'-diphosphate 10.05 428.0359 [M+H]+ XTWYTFMLZFPYCI-KQYNXXCUSA-N Adenosine 5'-monophosphate 8.9 348.0708 [M+H]+ UDMBCSSLTHHNCD-KQYNXXCUSA-N Adenosine, 2'-deoxy- 3.64 252.1093 [M+H]+ OLXZPDWKRNYJJZ-UHFFFAOYSA-N Agmatine 7.14 131.1303 [M+H]+ QYPPJABKJHAVHS-UHFFFAOYSA-N Ala-Ala 8.24 161.0923 [M+H]+ DEFJQIDDEAULHB-QWWZWVQMSA-N Ala-Leu 7.53 203.1392 [M+Na]+ RDIKFPRVLJLMER-UHFFFAOYSA-N Androsterone 2.86 291.2361 [M+H]+ QGXBDMJGAMFCBF-HLUDHZFRSA-N Arg-Ala 9.56 246.1564 [M+H]+ WVRUNFYJIHNFKD-UHFFFAOYSA-N Argininosuccinic acid 9.57 273.1187 [M+H-H2O]+ KDZOASGQNOPSCU-WDSKDSINSA-N Arg-Ser 9.78 262.1412 [M+H]+ IJYZHIOOBGIINM-UHFFFAOYSA-N Arg-Thr 9.63 276.167 [M+H]+ XNSKSTRGQIPTSE-UHFFFAOYSA-N Asparagine 8.63 133.0637 [M+H]+_[M+H-NH3]+ DCXYFEDJOCDNAF-REOHCLBHSA-N Asp-Arg 9.81 290.1463 [M+H]+ PSZNHSNIGMJYOZ-UHFFFAOYSA-N Aspartic acid 9.1 134.0449 [M+H]+ CKLJMWTZIZZHCS-REOHCLBHSA-N Asp-Glu 9.43 263.0878 [M+H]+ CKAJHWFHHFSCDT-UHFFFAOYSA-N Benzamide 2.1 105.0337 [M+H-NH3]+ KXDAEFPNCMNJSK-UHFFFAOYSA-N beta-Alanine 7.97 90.0551 [M+H]+ UCMIRNVEIXFBKS-UHFFFAOYSA-N Betaine 7.02 118.0863 [M+H]+ KWIUHFFTVRNATP-UHFFFAOYSA-N Betaine aldehyde cation 5.7 120.1021 [Cat+H2O]+ SXKNCCSPZDCRFD-UHFFFAOYSA-N Biliverdin 1.37 583.2556 [M+H]+ QBUVFDKTZJNUPP-BBROENKCSA-N Biuret 2.55 104.0455 [M+NH4]+ OHJMTUPIZMNBFR-UHFFFAOYSA-N Caffeine 1.17 195.0863 [M+NH4]+ RYYVLZVUVIJVGH-UHFFFAOYSA-N Carnosine 9.52 227.114 [M+Na]+ CQOVPNPJLQNMDC-ZETCQYMHSA-N Choline 5 104.107 [M+NH4]+ OEYIOHPDSNJKLS-UHFFFAOYSA-N Cinnamaldehyde 9.11 133.0613 [M+H]+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N Coniferol 1.2 181.0802 [2M+H]+ JMFRWRFFLBVWSI-NSCUHMNNSA-N Creatine 7.97 132.0697 [M+H]+ CVSVTCORWBXHQV-UHFFFAOYSA-N Cyclohexanamine 4.86 100.1122 [M+H]+ PAFZNILMFXTMIY-UHFFFAOYSA-N Cyclopropanecarboxylic acid, 1-amino- 9.31 102.0551 [M+H]+ PAJPWUMXBYXFCZ-UHFFFAOYSA-N Cys-Gly 8.96 179.0489 [M+H]+ ZUKPVRWZDMRIEO-UHFFFAOYSA-N Cys-Gly (oxidized) 10.05 355.0707 [M+H]+ KDJVKDYFFTWHBO-UHFFFAOYSA-N Cystathionine 9.81 223.0751 [M+NH4]+ ILRYLPWNYFXEMH-WHFBIAKZSA-N Cytidine 5'-diphosphocholine 9.77 489.1147 [M+H]+ RZZPDXZPRHQOCG-OJAKKHQRSA-N Cytidine, 5-methyl- 8.48 515.2134 [2M+H]+ ZAYHVCMSTBRABG-UHFFFAOYSA-N Cytidine-5'-monophosphate 9.47 324.0596 [M+H]+ IERHLVCPSMICTF-XVFCMESISA-N Cytosine 5.68 112.0506 [M+H]+_[M+H-NH3]+ OPTASPLRGRRNAP-UHFFFAOYSA-N Dexpanthenol 1.64 206.1392 [M+H]+ SNPLKNRPJHDVJA-UHFFFAOYSA-N D-Fructose 6-phosphate 9.55 283.0193 [M+Na]+ BGWGXPAPYGQALX-NQAPHZHOSA-N D-Glucose 6-phosphate 9.47 243.0268 [M+H-H2O]+ NBSCHQHZLSJFNQ-DVKNGEFBSA-N dGSH 7.82 306.0756 [M+H]+ No record Dihydrocapsaicin 0.96 308.2077 [M+Na]+ XJQPQKLURWNAAH-UHFFFAOYSA-N DL-Mevalonic acid lactone 2.93 113.0598 [M+H-H2O]+ JYVXNLLUYHCIIH-UHFFFAOYSA-N D-myo-Inositol-1-phosphate 10 261.0358 [M+H]+ INAPMGSXUVUWAF-GCVPSNMTSA-N Opthalmic acid 8.87 290.1369 [M+H]+ No record dOA 1 8.07 289.1036 [M+H]+ No record dOA 2 9.09 289.1035 [M+H]+ No record Epigallocatechin 10.11 307.0836 [M+H]+ XMOCLSLCDHWDHP-IUODEOHRSA-N Ergothioneine 7.7 230.0957 [M+H]+ SSISHJJTAXXQAX-ZETCQYMHSA-N Erucamide 0.95 338.3421 [M+NH4]+ UAUDZVJPLUQNMU-KTKRTIGZSA-N Ethanolamine 7.12 62.0603 [M+H]+ HZAXFHJVJLSVMW-UHFFFAOYSA-N Ethylacetate 1.17 89.0594 [M+NH4]+ XEKOWRVHYACXOJ-UHFFFAOYSA-N Ethylhexanoate 1.22 145.1206 [M+H]+ SHZIWNPUGXLXDT-UHFFFAOYSA-N exo-Norbornyl alcohol 3.44 95.0856 [M+H-H2O]+ ZQTYQMYDIHMKQB-UHFFFAOYSA-N Flavin adenine dinucleotide 9.5 786.1653 [M+H]+ VWWQXMAJTJZDQX-UYBVJOGSSA-N FMN 8.59 457.1123 [2M+Na]+ FVTCRASFADXXNN-SCRDCRAPSA-N Folinic acid 7.76 474.1739 [M+H]+ VVIAGPKUTFNRDU-ABLWVSNPSA-N Fructose-1,6-bisphosphate 10.19 341.0038 [2M+H]+ RNBGYGVWRKECFJ-ARQDHWQXSA-N Galactosamine 8.32 180.0868 [M+NH4]+ MSWZFWKMSRAUBD-GASJEMHNSA-N gamma-Aminobutyric acid 7.63 104.0707 [M+NH4]+ BTCSSZJGUNDROE-UHFFFAOYSA-N gamma-Butyrolactone 7.63 87.0439 [M+H]+ YEJRWHAVMIAJKC-UHFFFAOYSA-N gamma-Glutamylglutamine 9.15 276.1193 [M+H]+ JBFYFLXEJFQWMU-WDSKDSINSA-N gamma-Glutamylleucine 7.91 261.1447 [M+H]+ MYFMARDICOWMQP-YUMQZZPRSA-N gamma-Glutamylmethionine 8.36 279.1018 [M+NH4]+ RQNSKRXMANOPQY-BQBZGAKWSA-N Geranic acid 0.94 169.1225 [M+H]+ ZHYZQXUYZJNEHD-VQHVLOKHSA-N Gluconate 1.54 196.0564 [M+H]+ RGHNJXZEOKUKBD-UHFFFAOYSA-M Glucose-1-phosphate 9.6 261.0361 [M+H]+ HXXFSFRBOHSIMQ-VFUOTHLCSA-N Glu-Thr 9.08 249.1083 [M+Na]+ JSIQVRIXMINMTA-ZDLURKLDSA-N Glu-Val-Phe 7.48 394.2011 [M+H]+ FVGOGEGGQLNZGH-DZKIICNBSA-N Glyceraldehyde-3-phosphate 10.37 170.9937 [M+H]+ LXJXRIRHZLFYRP-UHFFFAOYSA-N Glycine 8.27 76.0394 [M+H]+ DHMQDGOQFOQNFH-UHFFFAOYSA-N Gly-Gly-Arg 9.77 289.1618 [M+H]+ HQRHFUYMGCHHJS-UHFFFAOYSA-N Gly-Gly-Gly 9.18 190.0769 [M+H]+ XKUKSGPZAADMRA-UHFFFAOYSA-N Gly-Ile 7.67 189.1239 [M+H]+ KGVHCTWYMPWEGN-UHFFFAOYSA-N Gly-Tyr 7.98 239.1048 [M+Na]+ XBGGUPMXALFZOT-VIFPVBQESA-N His-Ile 8.03 269.1612 [M+H]+ IDXZDKMBEXLFMB-UHFFFAOYSA-N His-Pro 5.79 235.1206 [M+H-H2O]+ LNCFUHAPNTYMJB-UHFFFAOYSA-N Histamine 8.13 112.0794 [M+NH4]+ NTYJJOPFIAHURM-UHFFFAOYSA-N Hydroxyproline 8.07 132.0667 [M+Na]+ PMMYEEVYMWASQN-DMTCNVIQSA-N Ile-Arg 8.73 288.2039 [M+H]+ HYXQKVOADYPQEA-UHFFFAOYSA-N Ile-Ile 5.97 245.1863 [M+H]+ BCVIOZZGJNOEQS-UHFFFAOYSA-N Ile-Pro 7.13 229.155 [M+H]+ BBIXOODYWPFNDT-UHFFFAOYSA-N Indole-3-acetamide 1.26 175.0868 [M+H]+ ZOAMBXDOGPRZLP-UHFFFAOYSA-N Indole-3-carbinol 1.15 148.0806 [M+NH4]+ IVYPNXXAYMYVSP-UHFFFAOYSA-N Indole-3-carboxaldehyde A 1.06 146.0626 [M+Na]+ OLNJUISKUQQNIM-UHFFFAOYSA-N Isorhamnetin-3-O-rutinoside 5.78 625.1769 [M+H]+ UIDGLYUNOUKLBM-GEBJFKNCSA-N Kaempferitrin 5.11 579.1714 [M+H]+ PUPKKEQDLNREIM-QNSQPKOQSA-N Kaempferol-3-O-rutinoside 5.92 595.1664 [2M+Na]+ RTATXGUCZHCSNG-QHWHWDPRSA-N Kaempferol-7-O-neohesperidoside 6.09 595.1664 [M+H]+ ZEJXENDZTYVXDP-UHFFFAOYSA-N L-.alpha.-Amino-.gamma.-butyrolactone 2.23 102.0551 [M+H]+ QJPWUUJVYOJNMH-GSVOUGTGSA-N Lactulose 9.03 360.1505 [M+NH4]+ JCQLYHFGKNRPGE-FCVZTGTOSA-N Levulinic acid 1.32 99.0457 [M+H-H2O]+ JOOXCMJARBKPKM-UHFFFAOYSA-N L-Histidine, 1-methyl- 8.77 170.0928 [M+H]+ BRMWTNUJHUMWMS-UHFFFAOYSA-N L-Histidinol 8.28 142.0977 [M+H]+ ZQISRDCJNBUVMM-UHFFFAOYSA-N Linalool oxide 5.27 153.1278 [M+H-H2O]+ BRHDDEIRQPDPMG-UHFFFAOYSA-N Lipoamide 1.07 206.0701 [M+H]+ FCCDDURTIIUXBY-UHFFFAOYSA-N L-Saccharopine 9.74 277.1398 [M+H]+ ZDGJAHTZVHVLOT-YUMQZZPRSA-N Lys-Lys 10.1 275.2081 [M+H]+ NVGBPTNZLWRQSY-UHFFFAOYSA-N Lyso-PC(16:0) 5.36 496.3404 [M+H]+ ASWBNKHCZGQVJV-HSZRJFAPSA-N Lys-Ser 9.79 234.1451 [M+H]+ YSZNURNVYFUEHC-UHFFFAOYSA-N Lys-Val 9.48 246.1816 [M+H]+ YQAIUOWPSUOINN-UHFFFAOYSA-N Maltol 1.12 127.0359 [M+Na]+ XPCTZQVDEJYUGT-UHFFFAOYSA-N Melibiose 9.46 325.1134 [M+H-H2O]+ DLRVVLDZNNYCBX-ZZFZYMBESA-N meso-Erythritol 8.06 123.0653 [M+H]+ UNXHWFMMPAWVPI-ZXZARUISSA-N Methionine 7.29 150.0585 [M+H]+_[M+H-NH3]+ FFEARJCKVFRZRR-BYPYZUCNSA-N Muramic acid 8.78 252.1081 [M+Na]+ MSFSPUZXLOGKHJ-PGYHGBPZSA-N myo-Inositol 9.37 181.0697 [M+H]+ CDAISMWEOUEBRE-GPIVLXJGSA-N N-.alpha.-Acetyl-L-arginine 7.98 217.1298 [M+H]+ SNEIUMQYRCDYCH-LURJTMIESA-N N.alpha.-Acetyl-L-lysine 8.12 189.1236 [M+H]+ VEYYWZRYIYDQJM-ZETCQYMHSA-N N.epsilon.-Methyl-L-lysine 9.24 161.1286 [M+H]+ PQNASZJZHFPQLE-UHFFFAOYSA-N N2,N2-Dimethylguanosine 5.4 312.1299 [2M+NH4]+ RSPURTUNRHNVGF-IOSLPCCCSA-N N2-Acetyl-L-ornithine 8.28 175.1081 [M+H]+ JRLGPAXAGHMNOL-LURJTMIESA-N N8-Acetylspermidine 8.82 188.1759 [M+H]+ FONIWJIDLJEJTL-UHFFFAOYSA-N N-Acetyl-D-glucosamine 9.85 204.0869 [M+H-H2O]+ OVRNDRQMDRJTHS-PVFLNQBWSA-N N-Acetyl-D-mannosamine 2.66 204.087 [M+H-H2O]+ OVRNDRQMDRJTHS-UHFFFAOYSA-N N-Acetylhistidine 8 198.0878 [M+NH4]+ KBOJOGQFRVVWBH-ZETCQYMHSA-N N-Acetyl-L-tyrosine 4.77 224.0899 [M+H]+ CAHKINHBCWCHCF-JTQLQIEISA-N N-Acetylmethionine 3.12 192.0646 [M+H]+ XUYPXLNMDZIRQH-UHFFFAOYSA-N N-Acetylputrescine 6.74 131.1185 [M+NH4]+ KLZGKIDSEJWEDW-UHFFFAOYSA-N N-Acetyltryptophan 2.64 247.1079 [M+NH4]+ DZTHIGRZJZPRDV-GFCCVEGCSA-N Neroloxide 1 153.1275 [M+H]+ FRISMOQHTLZZRP-UHFFFAOYSA-N Niacinamide 7.31 123.0554 [M+H]+ DFPAKSUCGFBDDF-UHFFFAOYSA-N Nialamide 1.38 299.1514 [2M+Na]+ NOIIUHRQUVNIDD-UHFFFAOYSA-N Nicotinic acid 3.88 124.0395 [M+H]+ PVNIIMVLHYAWGP-UHFFFAOYSA-N N-Methylglutamic acid 8.34 162.0778 [M+H]+ XLBVNMSMFQMKEY-UHFFFAOYSA-N N-Methylhistidine 8.92 170.0926 [M+H]+ CYZKJBZEIFWZSR-LURJTMIESA-N N-Methylleucine 6.08 146.1178 [M+NH4]+ XJODGRWDFZVTKW-UHFFFAOYSA-N N-Methylproline 7.04 130.0864 [M+H]+ CWLQUGTUXBXTLF-YFKPBYRVSA-N N-Methylvaline 6.89 132.1028 [M+NH4]+ AKCRVYNORCOYQT-UHFFFAOYSA-N N-omega-Acetylhistamine 5.87 154.0999 [M+NH4]+ XJWPISBUKWZALE-UHFFFAOYSA-N N-Trimethyllysine 9.16 189.1599 [M+H]+ MXNRLFUSFKVQSK-QMMMGPOBSA-O O-Acetyl-L-serine 9.97 130.05 [M+H-H2O]+ VZXPDPZARILFQX-UHFFFAOYSA-N Octadecanedioic acid 1.08 315.2597 [M+H]+ BNJOQKFENDDGSC-UHFFFAOYSA-N O-Phosphothreonine 9.74 200.0321 [2M+NH4]+ USRGIUJOYOXOQJ-GBXIJSLDSA-N O-Succinylhomoserine 7.96 220.0931 [M+H]+ GNISQJGXJIDKDJ-UHFFFAOYSA-N p-Coumaric acid 1.31 165.0497 [M+H]+ NGSWKAQJJWESNS-ZZXKWVIFSA-N Perillaldehyde 2.11 133.103 [M+H-H2O]+ RUMOYJJNUMEFDD-UHFFFAOYSA-N Phe Lys 8.77 294.1815 [M+H]+ FADYJNXDPBKVCA-UHFFFAOYSA-N Phe-Arg 8.65 322.1873 [M+H]+ OZILORBBPKKGRI-UHFFFAOYSA-N Phenylacetaldehyde B 5.47 121.064 [M+H]+ DTUQWGWMVIHBKE-UHFFFAOYSA-N Phenylethanolamine B 5.44 138.0919 [M+H]+ ULSIYEODSMZIPX-UHFFFAOYSA-N Phosphocholine 9.25 184.0735 [M+H]+ YHHSONZFOIEMCP-UHFFFAOYSA-N Phthalic acid 1.06 167.0351 [2M+Na]+ XNGIFLGASWRNHJ-UHFFFAOYSA-N Phytosphingosine 4.78 318.3005 [M+H]+ AERBNCYCJBRYDG-KSZLIROESA-N Pipecolic acid 7.64 130.0864 [M+H]+ HXEACLLIILLPRG-UHFFFAOYSA-N Pro Gly 8.17 173.0918 [M+H]+ RNKSNIBMTUYWSH-YFKPBYRVSA-N Proline 7.63 116.073 [M+H]+_[M+Na]+ ONIBWKKTOPOVIA-BYPYZUCNSA-N Proline-hydroxyproline 8.42 229.1184 [2M+Na]+ ONPXCLZMBSJLSP-CSMHCCOUSA-N P-Toluenesulfonic acid 8.92 173.0306 [M+H]+ JOXIMZWYDAKGHI-UHFFFAOYSA-N Putrescine 9.22 89.1074 [M+H]+ KIDHWZJUCRJVML-UHFFFAOYSA-N Pyridoxal 6.33 150.0551 [M+H-H2O]+ RADKZDMFGJYCBB-UHFFFAOYSA-N Pyridoxamine 7.88 169.0973 [M+NH4]+ NHZMQXZHNVQTQA-UHFFFAOYSA-N PyroGlu-Val-Lys 8 357.2137 [M+H]+ GZICIGMUSACQTO-UHFFFAOYSA-N Retinoic acid 0.98 301.2166 [M+H]+ SHGAZHPCJJPHSC-YCNIQYBTSA-N Rutin 6.43 611.1611 [M+H]+ IKGXIBQEEMLURG-NVPNHPEKSA-N S-Adenosyl-homocysteine 8.63 385.1287 [M+H]+ ZJUKTBDSGOFHSH-WFMPWKQPSA-N S-Adenosyl-methionine 9.78 399.1451 [2M+Na]+ MEFKEPWMEQBLKI-AIRLBKTGSA-N Sinapine 2.36 310.1695 [M]+ HUJXHFRXWWGYQH-UHFFFAOYSA-O Sinapyl alcohol 4.35 193.0862 [M+H-H2O]+ LZFOPEXOUVTGJS-ONEGZZNKSA-N sn-Glycero-3-phosphocholine 8.48 258.1104 [M+H]+ SUHOQUVVVLNYQR-MRVPVSSYSA-N Spermidine 10.11 146.1653 [M+H]+ ATHGHQPFGPMSJY-UHFFFAOYSA-N Sucrose 8.32 343.1239 [M+H]+ CZMRCDWAGMRECN-UGDNZRGBSA-N Sulforaphane 1.11 178.0357 [M+H]+ SUVMJBTUFCVSAD-UHFFFAOYSA-N Syringaldehyde 2.11 183.0654 [M+H]+ KCDXJAYRVLXPFO-UHFFFAOYSA-N Thiamine 6.66 265.1121 [2M+H]+ JZRWCGZRTZMZEH-UHFFFAOYSA-N Threonine 8.14 120.0657 [M+H]+ AYFVYJQAPQTCCC-GBXIJSLDSA-N Thymidine 2.33 243.0993 [M+H]+ IQFYYKKMVGJFEH-XLPZGREQSA-N Thymine 2.33 127.0495 [M+H]+ RWQNBRDOKXIBIV-UHFFFAOYSA-N Thymol 1.36 151.11 [M+H]+ MGSRCZKZVOBKFT-UHFFFAOYSA-N trans,cis-3,6-Nonadien-1-ol 3.27 123.1169 [M+H-H2O]+ PICGPEBVZGCYBV-WWVFNRLHSA-N Triethanolamine 6.41 150.1127 [M+H]+ GSEJCLTVZPLZKY-UHFFFAOYSA-N Trimethylamine N-oxide 5.38 76.0733 [M+H]+ UYPYRKYUKCHHIB-UHFFFAOYSA-N Tyrosine 7.55 182.0821 [M+Na]+ OUYCCCASQSFEME-QMMMGPOBSA-N UDP-Glucose 10.02 567.0628 [M+H]+ HSCJRCZFDFQWRP-JZMIEXBBSA-N Uracil 2.99 113.0347 [M+H]+ ISAKRJDGNUQOIC-UHFFFAOYSA-N Urea 2.64 61.0399 [M+Na]+ XSQUKJJJFZCRTK-UHFFFAOYSA-N Uridine 5'-monophosphate 8.99 325.0435 [M+H]+ DJJCXFVJDGTHFX-XVFCMESISA-N Uridine-5-diphosphoacetylglucosamine 9.85 608.0896 [M+H]+ LFTYTUAZOPRMMI-MPIASZHXSA-N Val-Arg 9.18 274.1877 [M+H]+ IBIDRSSEHFLGSD-UHFFFAOYSA-N Valine 7.59 118.0863 [M+H]+ KZSNJWFQEVHDMF-BYPYZUCNSA-N Vitexin 5.11 433.1134 [M+H]+ SGEWCQFRYRRZDC-VPRICQMDSA-N METABOLITES_END #END