#METABOLOMICS WORKBENCH jfolz_20180924_095824 DATATRACK_ID:1514 STUDY_ID:ST001062 ANALYSIS_ID:AN001737 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_17_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 NEGATIVE MS:ACQUISITION_DATE 04_17_2018 MS:COLLISION_ENERGY NCE 20.30.40 MS:IONIZATION Negative 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 (2E,4E)-Hexa-2,4-dienoic acid 1036753 812613 744068 561657 821869 928490 504037 484383 780925 820681 829449 744805 2829824 3034841 2567616 2574609 2177802 2218411 3226067 2842984 2826673 3643943 2956850 3219149 4344514 3361056 4027120 3180171 4299808 2915709 2976856 2956491 3129205 2845839 2334468 2465850 3468154 3365539 2858798 2968907 2488804 2077242 2416457 2333654 2093013 3566680 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 601852 424182 465574 498232 454888 433505 409440 425273 386944 465469 368633 375894 105877 85157 101048 97775 95518 71927 85104 55125 69287 69766 90252 154299 134882 105335 120560 121552 167860 131884 154009 131369 168893 135444 152283 112526 122142 128227 65741 54203 104992 130374 124772 104029 113907 117016 .beta.-D-Glucopyranose, 1,6-anhydro- 5254181 4169062 3455884 4938304 3149649 4756545 2212541 3196642 3245702 3997545 4114933 3870663 5826981 4176678 2797875 2389057 5351577 2842906 3420105 2190144 3727875 3592110 4288169 3804774 7001442 5666396 7624422 6120809 7993971 7752283 7225317 6346719 7624559 6435256 12272606 9866717 4722904 4944661 3827620 1441718 9368722 8961641 10327144 9146882 9661345 4519252 .gamma.-Glu-Cys 1303335 2053175 1654100 2083462 2040281 1829652 1826148 1730343 1589714 1642473 1725888 1566668 68815 79646 98334 101040 151820 171051 324480 304119 380894 265068 345262 285603 133595 344814 364024 347539 340570 449122 346724 339652 370450 324417 144269 373977 609529 698676 385935 337828 471444 508439 358882 376059 349936 577614 1,4-Butynediol 155135 88593 511256 637784 90995 120672 204321 136889 81985 132333 165731 112297 34142 57156 35661 39533 45289 84092 32375 39376 58883 30353 166325 43513 74132 52309 41569 37513 51387 38854 52574 62808 37056 90470 431664 51651 66647 102474 59584 35210 50571 64472 47883 47060 26553 180321 1,4-Cyclohexanedicarboxylic acid 851965 675307 640670 1036786 801231 765548 861384 818919 690355 900637 309225 686805 532613 412905 464629 421236 592057 396113 332303 274832 295507 294106 359784 217928 532946 344189 537650 445763 187197 366319 503852 343073 144600 457930 165491 13348 581651 736214 312039 319122 500460 436649 612267 487931 616348 281945 2,4-Dibromophenol 170632 390293 181907 262683 376491 361824 589220 560772 443212 401848 250733 321923 213112 152669 138061 130540 166465 206534 255918 124483 199379 133954 160165 249694 166945 245237 255945 194175 142042 162066 151897 23830 230068 151593 141906 260958 171277 250807 196507 167210 233159 243778 236797 245368 227561 231141 2'-Deoxycytidine 10000 18655 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 13694 30417 31586 9606 14156 24502 14671 10661 10000 10948 13620 15136 152046 140588 137416 151689 209971 121224 129591 125405 86858 111316 252595 230430 55366 71472 40435 39648 254331 224818 215482 181853 180549 48300 2-Deoxyribose 10000 10000 10000 10000 10000 10000 16721 999628 10000 10000 10000 10000 532326 12955 10000 10000 517532 10000 10000 10000 10000 10000 518074 10000 655752 588599 10000 7513 10000 10000 580785 8015 10000 637276 9576 8484 816868 886266 462464 451163 10000 8393 10000 10000 640713 10000 2-Hydroxy-4-methylpentanoic acid 59618 44516 68981 68755 63582 87370 42145 97018 73005 50923 113436 53346 54219 40903 182958 47688 160632 166418 30163 34480 34492 22345 41632 161427 49275 50388 48859 35024 64265 44467 55853 56636 39871 42494 46582 36600 55450 44636 55547 39341 38661 35167 55180 56886 40424 77087 2-Hydroxybenzaldehyde 3493356 2828267 4095079 3003366 3477836 2823883 2557868 2426435 2617866 2690725 2379353 2320728 2009113 2469629 2737341 2426043 2895586 2163256 1898678 1714807 1567338 1786111 1586928 1713231 1911124 1798449 1823833 1562796 1913465 1605886 1802202 1661568 1703281 2290916 2209923 2061444 2786411 2237654 2122891 3024034 3705393 2388686 3046284 3422993 2587330 2541754 2-Hydroxynicotinic acid 1868324 1614591 1852326 2040462 1969954 1979542 2825436 2680348 2238190 1979547 2271615 2038963 84240 64225 89206 89345 87630 72832 55605 45723 57392 52273 76349 69955 93063 63635 83845 91180 92189 95334 85691 97558 86458 96789 109158 133194 171904 172715 136216 131413 125676 122509 110915 110652 104436 144011 2-Hydroxyphenylacetic acid 200357 138090 208319 196528 211821 175937 197541 176630 173721 173206 167975 182310 1789169 2025549 1815158 1760036 1654800 1843682 356883 123558 378652 326161 417377 257971 1283552 1306661 1110663 1117901 1350517 1065711 563947 959898 1024032 820528 2460278 3215195 1188184 1450808 1290980 946110 2362816 1937275 1950883 1874100 2178031 694147 2-Keto-3-deoxyoctonic acid 11489765 14072596 10658006 9359237 12903712 12806898 7176458 9913073 12770330 9756649 10136161 9655357 5321280 8510739 9592884 12217151 7407337 10671864 5668374 9814992 8795091 4168965 5227302 3850915 5128885 8136325 6023235 5634543 5258111 3475128 5477965 5346942 5632966 6080447 5247282 6816932 8112670 7814926 17512182 21606815 8838880 2169681 1650384 9309250 7007096 6286039 2-Ketogluconic acid 724942 594310 692968 645237 640701 1010107 536796 727041 482980 607778 796596 315508 380441 359602 454602 641230 460162 693084 149470 432290 258149 370222 457493 304512 440322 554194 760893 543855 647023 551259 338084 526968 352415 577626 922994 1166260 442948 400577 599828 572230 597991 697678 417717 863038 1042247 679281 2-Ketoglutaric Acid 22415909 21885097 17588612 22774475 21448941 17535379 15594232 21743414 23914059 24120872 20980558 19201583 403503 2092252 2549372 2303250 2152616 2426027 793646 1028908 1163175 696568 772119 395606 1446760 2121794 2443656 2054367 1240265 834235 666538 749149 805799 700666 1589290 1934677 1537626 1793341 680492 686504 2136601 2840949 1908439 2779061 3386820 1133259 3-Hydroxy-3-methylglutaric acid 2095011 2233076 2384438 2067990 2399214 2566487 2568435 2001160 2472805 1918622 2150914 2024568 5865592 6098068 4926132 10385632 5372621 5842970 1107492 1024784 1212933 1404521 950315 855340 1820571 1494702 1010320 1743859 1872920 3132542 2400172 3511690 2557475 3360403 1713823 1644500 2901458 2235762 1456978 4757217 2668584 1627236 816542 3089568 2101182 1723877 3-Hydroxyanthranilic acid 56500 74631 121829 28621 33058 62170 72006 59250 72824 87916 49863 55522 321070 291945 304244 282911 293071 229834 189169 161064 134864 144966 147645 133688 209137 208591 204810 207707 233822 189561 197778 178495 163603 163128 264331 363070 304279 296994 380923 371787 319446 254927 274312 257580 272508 204597 3-Hydroxybutyric acid 1773946 1572909 1703679 2021797 1845373 1683703 1914016 1831599 1875020 1643208 1931849 1722044 1212244 1136663 1115890 1107693 1047736 1083185 1017497 789862 877237 966332 985818 1174902 1605995 1523868 1676804 1517100 1679796 1234440 1271259 1237919 1349495 1152420 3251223 3070299 2064250 2350280 1913840 1906286 1427042 1471349 1570203 1394945 1501991 1538895 3-Hydroxyglutaric acid 7207500 3831635 3568492 5219413 4637613 4210070 4438260 4772283 4589320 6895012 4297410 4439908 3183356 3265573 3402952 3194265 2855008 3462550 2225136 2380634 3006159 1600117 3593391 1071437 4423401 4081245 4928063 5202438 3852323 2706441 1268805 2033185 1572002 1744463 3220301 3844280 2027055 2466699 2295892 2818167 4847394 5261142 4429697 4464103 6366601 1977227 3-Indoleacetonitrile 4411216 1209489 1752141 2200838 1405575 1063849 876560 872950 1147397 1369211 1237290 1190738 48590 88044 38112 65953 57410 38402 42866 57125 36113 45550 70531 51571 117160 44971 103722 101444 77788 57718 61467 104934 120096 88788 145949 73792 93845 65771 53864 55590 84224 87791 90512 90949 116891 81576 3-Methyladipic acid 872195 723828 735046 383003 454195 335855 790444 619129 699819 667965 741421 557160 145691 136017 106484 282820 133373 123589 87585 63754 81076 93814 99237 120772 173271 154644 132813 100585 171935 123333 133451 166446 157699 135595 321004 220647 168120 243522 323460 192093 215483 325838 239108 220168 222208 110684 3-Phosphoglyceric acid 78494 32875 10000 10000 16546 49334 66779 35052 24171 54128 28392 27100 73916 79729 116293 104674 106814 94659 197762 244673 348375 155809 216554 136609 153280 254965 189113 225612 177171 163103 151504 170011 158314 175617 558298 557868 1425308 1333418 296813 378966 323734 600173 291634 378277 389559 922500 3-Phosphonopropionic acid 778624 1011923 979796 1184811 1000654 973780 878486 1124762 812059 919052 987627 824457 123470 109684 154133 144194 222725 21055 475549 375242 165207 460846 307390 405158 230398 357619 312226 319468 291066 449985 393746 251347 203113 273979 264619 370003 498368 322046 299747 224062 368471 257680 377827 359585 261061 324343 4-Methylthiobutyl glucosinolate 427169498 390210144 309641732 424949242 430513430 401505232 392963119 438627157 528316251 538200415 408019732 438268598 286682386 279182433 260284544 223584442 242713866 250639974 216836771 276648202 244509655 264315027 218166550 235310860 350562704 249904060 283838331 273502129 259124310 330151500 244670325 266824822 350365896 311179717 222525644 307060995 323146543 388104015 272503683 269558894 368783842 325252723 400812950 294108817 304323765 452511263 4-Pyridoxic acid 1069305 1066054 1105746 705568 1079480 842781 1321875 715775 1140359 1281445 714571 797894 892084 538491 666176 687004 612194 384144 817130 428226 749593 776785 726753 545682 902614 579774 802368 784211 440474 868225 703003 987557 860108 722411 820258 727950 654611 739357 571037 428706 531834 796830 1051734 887465 606834 912496 5-Aminosalicylic acid 10000 10000 10000 357531 427848 10000 402256 549006 10000 10000 10000 138372 472920 423255 392651 464506 399122 372335 10000 10000 10000 10000 185634 103041 365303 331820 339353 454648 518328 258484 375354 279667 434848 414735 497793 551664 883244 469352 348877 195791 463797 468432 432314 427833 225423 620711 5-Hydroxy-3-indoleacetic acid 359414 430651 402978 589801 549234 525056 387432 571689 440573 507359 464132 412649 10000 10050 4087 5788 5159 7216 6966 6698 8298 5950 6965 4540 8903 10000 9266 10000 6441 6517 10000 6011 6895 10000 6789 10000 11062 22919 16993 7081 10000 6249 19832 10000 9588 6978 5-Hydroxymethyluridine 277408 245839 200129 240991 291876 323488 318156 238770 267278 309292 391515 267129 134973 43398 10000 10000 10000 10000 60640 71700 70411 68281 85274 116522 161384 109367 96268 10000 95562 105763 54792 103311 81334 89236 151408 90185 146155 76338 10000 36953 283751 51157 180443 180880 90704 130137 5-Hydroxytryptophan 215530 240655 283035 224009 252045 261025 183556 235165 181417 245923 207838 175057 459859 596541 379057 371934 336581 362683 598745 369076 327963 236318 271153 268518 314244 317596 384796 388801 319938 340324 264748 337001 703906 340750 255385 366483 359021 245131 282790 269930 383946 364612 366331 248135 236329 253965 6-Methylmercaptopurine 15850501 11926198 8621262 10776471 11365667 11525393 8190004 9191673 11511106 14493927 7678534 7498836 1622935 2171004 2128663 2124889 2935442 1906155 2412336 2508344 2385940 2451472 2496924 1752052 353771 1829627 255805 390878 2229391 2223740 2757038 2562331 2302246 3013577 2122591 1812140 2384205 448958 1401602 3597121 2713891 2098434 2502821 3341468 1722008 287700 Acetylenedicarboxylic acid 64643908 57510556 56682602 66694972 57158241 60770763 50003542 46558936 46427023 47696767 53441831 52326262 43299392 39165023 33612266 31868476 37917799 34931749 31271545 25933569 26229591 27502131 33384838 32441019 45229536 37328354 44639180 40013070 45165988 50343945 51081948 46385620 48912535 45098961 48336331 44428072 53034468 50541451 37115142 37487703 49696338 46461260 49032994 45517559 47209182 55297936 Aconitic acid 29306584 37266878 7527795 36334427 30671760 7404625 17255867 17713763 9857411 7716246 14171454 13501262 4174090 5069465 5651922 5617757 4633160 5782518 2892577 3523444 3930424 2350713 2495476 1353947 1625701 2569201 2577979 2353718 1656580 1417296 509118 376568 1484204 455239 4391967 5166733 4822917 2609637 8500549 1674389 3655791 4237821 2713867 3742270 4521154 3024919 Adenine 3181151 2320713 2185992 2780158 2864891 2750854 2623614 2347249 2611638 2522613 2468533 2398190 4502000 4269881 4437068 4433035 3898771 3596201 3532262 3443124 2734459 3836320 4237687 4863309 6667923 5036511 7865111 6624045 8410183 5807210 10347908 6890210 7173174 6478362 6974065 7668380 7745237 8992855 3759769 3886660 5862684 4882513 6145331 5167443 6483190 9585442 Alanine 8277769 7833824 8310915 9364141 8114110 8197265 7245905 8921966 9682994 9330513 9442079 8269033 5270281 6320369 5928562 6457392 5627174 6068221 4877022 4535593 5260586 4571999 4673471 4470399 3220134 3639675 3361326 3306100 3467739 2871806 2908258 3277132 2955823 2783289 3094637 3063333 6060736 6005259 4896427 5084889 3116326 2736442 2527937 3122956 2587285 5642164 Ala-Val 240483 98455 82959 68578 73084 115250 85975 95120 59915 126477 102446 97538 48707 63289 57042 25137 44057 59525 53761 61956 26402 44289 82757 68542 61089 194724 89777 196284 173655 106451 166853 62577 68745 82715 81452 227837 48464 54630 71372 20457 38644 77061 38819 41455 28881 68884 Allantoic acid 39669050 35871367 37587969 36804762 39275289 38980566 50478354 58842524 43387091 54727383 56907157 42577186 70784472 83133971 67126014 66980794 70047559 64834548 83964528 69659644 87449246 78459069 93379099 86697131 119047650 73242453 94374968 82428558 118395388 114421915 92375892 107958103 80824496 99615293 81046844 80574732 47608819 53996964 44944456 47215811 80975656 87610570 82743912 73246417 82475248 59009013 Allantoin 9345792 7546953 8070224 9076197 8799284 7932467 9554796 9683231 9713828 9573157 10371233 9929542 40118359 37632755 38032012 36782758 36090718 33324771 68165131 68365728 68135983 72008854 73156889 80609501 48085603 44785732 45949711 41739163 47691852 47611632 49193434 49901893 54077901 49545646 20978996 20995270 20897514 22792112 22080469 24077257 32729876 29002726 28830334 29149256 31222090 27677245 alpha-Hydroxyhippuric acid 4153156 4285591 1076376 358920 1104334 3752776 4472340 5904796 2963666 2368930 5134775 10814323 1890337266 1651887286 1701636774 1688214375 1798764881 1663214602 1783679071 1672785472 1542818099 1870876666 1763419409 1940162019 1752270615 1530693144 1710406413 1555685586 1701614577 1724689728 1680754876 1690970583 1939726510 1666879571 1711934790 1555836615 1160873349 1308014557 1745767263 1562191925 1591739528 1500591728 1672858690 1534790476 1545675688 1148240153 Aminosalicylic acid 60858 60347 61869 62799 69541 62453 35691 60589 81017 65523 74232 63260 125126 162304 131444 160270 100779 120996 211290 170048 175777 173404 188982 235540 253742 158756 173922 164818 205621 157070 103876 210154 215142 182653 188433 180336 532798 404096 189974 172451 212515 123627 206095 200723 164559 484978 Arabitol 152958 132495 145747 150092 139232 176225 581565 163072 273801 149470 187628 159199 141632 129151 142294 132184 127168 114289 180846 119609 156446 127774 143895 145153 99494 126441 116373 127665 154838 146083 146590 152241 134805 108050 82740 93035 154631 139222 106529 90097 111765 100638 116397 94082 100938 174482 Arbutin 65659 76805 10000 61187 76307 83211 10000 10000 34664 10000 10000 10000 10000 10000 21238 10000 10000 12494 10000 10000 10000 10000 23277 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 25452 10000 10000 10000 10000 10000 10000 27127 18160 10000 10000 10000 Arginine 26973586 23097116 26415235 24514472 27835441 22922130 24264102 24323775 29101240 25261533 31427436 27548608 211090845 227804955 239191937 259131847 231066623 226139240 372203311 315695577 346443421 351830763 365613744 339695889 200648617 246007499 219832120 235524934 205760584 272438751 270370522 289188642 265365389 280702800 86480589 77468544 112014151 96027841 110908319 115123325 130296292 137308177 143283989 133074570 130055402 129489233 Ascorbic acid 387401 361818 655948 669160 636466 839548 386404 432236 532965 813090 1083008 181565 147137 252557 235443 295631 312911 344582 354214 342733 194971 218838 442099 292496 375611 136631 100196 319897 400279 158063 116054 335457 298886 366969 522213 466856 383392 563225 320068 379054 469850 408401 439575 582036 452515 199113 Benzene-1,2,4-triol 583194 133690 583188 590992 817485 173399 839421 689012 609295 507302 668319 509205 466517 368241 401812 419162 325216 410656 413291 282344 426987 372520 467644 393727 562183 489539 461615 448325 562391 489616 399855 511670 510730 455292 493212 266183 644994 606388 257500 319680 401120 517107 440223 415959 386384 577042 beta-Cyano-alanine 1987250 1774116 1689072 1934098 2066365 1883526 2262797 1858535 1740960 1953615 2057028 1791614 732487 669230 884616 1176998 688840 1031825 597505 568425 786701 468562 1099974 512102 1073561 845783 516614 751908 1017196 882489 1050820 617844 675680 1022996 1117819 1023990 1015707 996583 943102 1021216 1061632 1274823 1071881 1217960 1006379 558537 beta-Hydroxyisovaleric acid 3459197 3094328 3273144 2284815 3344040 3104914 4108261 3909689 4058182 3753144 3868333 3658696 3925802 4138834 3683053 3555821 3584698 3409877 3701936 3283114 3659167 4069960 4302881 3553943 4848883 4599079 4988084 4707622 4555645 5136235 5677851 5035730 5296937 5081588 2892106 3083681 3997283 4193089 2917195 2340452 3738498 3834021 3663117 3559542 3583910 4006303 beta-Nicotinamide adenine dinucleotide 10000 20216 10000 10000 10000 10000 10000 10000 18022 10000 10000 10000 256798 295645 448673 422081 382874 420175 367130 388997 641486 318863 402610 269153 181342 459840 270822 505934 193026 369357 282986 284586 205092 313029 404282 335216 596360 531322 582878 535579 349006 540719 253350 525336 411177 561626 Catechol 425487 311860 300804 345090 325778 220067 239329 369390 220340 240407 358991 361278 236751 157520 145204 157628 190883 124581 82743 84212 98576 47037 156490 116902 268899 194438 227765 247050 187032 246452 213739 238120 238651 253078 437801 386649 218322 271245 280106 328546 281699 344893 240177 336487 355638 216625 Cinnamic acid 414567 548592 655413 634701 715490 573185 990829 851341 706384 800296 733459 650922 11279 15799 25656 27162 40951 16593 25667 21369 31349 22020 52413 10170 10694 13669 10210 12661 19421 12423 20931 5878 13026 19828 56958 33695 41904 60042 85705 59604 37492 36611 24522 31178 40810 49251 Citraconic acid 353874 243196 247618 323438 267159 353410 264659 333540 319951 482751 401495 352899 347979 304381 439319 312319 355541 323887 244694 155611 185258 138026 476208 469503 839637 605995 2205319 1903061 889111 630208 1717282 438927 586121 633527 1029577 2073581 848849 1223302 276974 277637 637353 478886 637260 565947 810414 2796200 Citramalic acid 731085 734846 835148 987785 928580 626746 553827 794366 402051 738965 663776 958859 523572 780476 2288692 674550 2242143 833881 827598 1068360 575721 709746 430448 1051651 618316 694812 579531 908248 589011 533910 759766 814783 1162200 629814 369516 888861 1989239 1965161 818027 658082 805702 1830813 1013087 623672 747966 1093993 Citric acid 10949577 5942263 16820942 4004809 16973283 21849001 4616195 11311967 6590771 8703916 9140109 10285768 1947570 749304 595217 589342 584834 564889 437350 892221 680851 370398 696995 921832 613447 961625 1062211 1122305 408741 451000 570982 426059 607069 648156 880780 373440 952490 784941 1408020 1359294 772448 890611 486678 803204 864910 793716 Citrulline 30780814 29460140 28910411 30545341 34224955 31348237 28624808 26751315 28263998 29046882 26687060 29049038 12571047 13356947 12872687 14328242 12082104 12346438 20600255 20117322 19986487 17778987 19884430 18203032 18096053 17101196 18791449 16664046 15795523 19952115 20269777 18127976 18832724 18011097 14513610 17324643 25241575 21153464 14569268 14132575 18655951 12642291 14844835 16262903 16495334 25328662 Coniferylaldehyde 324617 237589 243455 276627 297021 253609 260174 211075 260189 323176 234523 155300 35568 31611 35093 39150 46165 38524 32651 41348 52780 43223 43263 36965 69063 33285 27586 39126 71122 41738 51405 40692 44817 54060 77672 82525 121813 87438 37808 72638 91375 56860 44455 60588 46319 92716 Cyclic adenosine diphosphate ribose 10000 10000 10000 10000 10000 10000 835607 224761 10000 10000 10000 10000 158253 162617 264876 144117 261645 239693 205135 330601 265839 169251 201686 113981 120112 268170 113907 185392 70311 171050 163048 56605 133492 121880 146443 120382 328218 235170 299752 290546 234961 217480 79460 276843 185881 24467 Cysteic Acid 216433 283719 248373 305002 264298 262428 260143 252083 205316 283466 301158 236298 131677 158889 162036 191649 167037 176000 174522 193947 208303 151969 197532 140145 185864 200742 166572 196325 174669 173771 136151 198067 174989 153989 196598 196085 221326 220639 172062 168121 160697 209150 156325 202923 147295 241415 Cystine 10000 10000 10000 10000 10000 10000 21507 21076 10000 10000 10000 19853 62436 64954 83241 75439 76359 49430 86184 89192 134637 77851 133462 52582 48558 85488 68317 77687 43310 88929 53934 63191 50552 68279 50243 53750 74393 69197 63362 54112 66086 58353 55251 61303 53079 95491 D-(-)-Mannitol 409357 357752 391297 327127 436134 425390 500354 427884 351123 388401 381638 276994 464397 432453 411756 405839 299382 386275 610836 527610 661963 594694 749649 652427 370975 283587 314678 280910 337721 407638 321007 367589 364870 303630 302404 303958 431047 292968 436695 356225 369443 310109 284672 325420 254167 410668 D-(+)-Galacturonic acid 583686 331256 299887 349741 219276 491266 212460 278752 313235 546465 272559 337861 801785 1141398 553832 725198 1193764 878183 1797292 1450256 2125748 1484255 1603463 754468 401994 1029667 532210 1157774 373285 1222615 682354 1153103 1185809 1077688 579474 604635 954878 555801 435174 467543 696518 825706 630862 559061 419837 772871 D-(+)-Glyceric acid 8335280 5611094 5909196 6782930 6089839 5940576 7965843 7597305 7992752 8020302 8202957 7349319 23085106 20301430 21750367 16509034 20034782 18553768 7254976 7207659 6999241 9037067 10771105 12888665 19207619 13729327 18794051 20329417 28026398 19622863 19958852 19266166 23065537 16761787 45630742 53964371 10374757 12419065 11161938 11219493 37488148 34393127 38970311 25543332 32573932 12043342 D-(+)-Malic acid 249584615 276179530 323143945 185558330 244115271 303751986 92304755 238546621 362725328 310476207 332787122 314843884 163720538 258999060 297743016 247095713 205244148 301853693 109605937 184895376 227790698 85893677 112258568 50316813 116137833 209571389 198013172 209638914 105250663 52646340 86383813 99039262 86445067 39674066 287802280 334076599 177973373 173287780 167855333 161133109 237633742 304342900 177791737 245388010 353839425 104803759 D-(+)-Trehalose 674461 536656 554999 573003 604592 685217 535768 558888 471596 583631 476635 388637 184421 164988 175561 206558 206298 185079 36345 271956 323696 243498 386505 208718 265301 220704 204067 215431 214983 190823 214416 177443 166726 47682 177676 181310 383581 290784 270885 242937 51402 164777 187217 223407 175814 268801 Dehydroascorbic acid 264523333 259647069 207525254 252580074 359811060 254387086 265530802 231541520 256348662 324703866 228208327 212217759 55126397 51678316 53163757 54547851 61398676 32714844 40136775 44290285 45003596 46529621 61017124 36386520 83881717 48368017 68122791 72698574 66988775 60736049 52634811 63997934 45064437 61151959 104047420 74029103 160190147 104675301 64805161 126203944 71766451 56874049 73895295 75834346 58212380 130337850 D-Gluconic acid 3763014 3427680 5013287 4584903 5701959 3889906 4679974 3975210 4025430 2658973 4743356 5287639 16825062 12615277 21033781 21063461 18071888 32959375 17092797 20669771 14291840 14976620 14154004 11044516 8610833 14850295 9489535 10377427 9264760 13201992 13023108 8617397 8976466 13795587 8791275 10548703 10959840 10017287 17964425 17513135 10376200 12121572 9173834 11843235 11781526 11928542 Dihydro-4,4-dimethyl-2,3-furandione 665630 759829 498027 742021 887282 1030179 1206744 745203 679018 786261 614842 866034 439202 496246 486957 494992 464273 436267 377327 355621 307143 313551 443891 364270 567912 544506 568832 671816 595504 508784 499175 485114 460652 490218 710960 698689 715015 612787 582185 591334 551783 599322 558249 647080 656182 589925 Dihydrocoumarin 414475 361153 247699 308848 437852 421721 199067 254020 375357 371017 366278 225577 103230 106569 82650 99872 109849 60968 81917 54827 95066 63199 142742 73619 116528 128406 82836 122378 141638 75758 114423 95788 87083 96364 150777 148979 157420 130765 118771 146881 125929 98327 108846 99058 112310 131433 Dihydroorotic acid 234344 149299 158330 269502 166702 120904 303844 246913 193189 162624 165147 201011 10000 10000 10000 10000 10000 10000 13041 10000 10000 10000 55253 10000 61202 10000 10000 10000 10000 10000 10000 10000 10000 10000 79391 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 Dihydroxyacetone phosphate 584335 578897 651326 1012006 974289 636331 761006 494053 995180 860144 476848 429360 159451 166744 217149 249408 250151 325241 175581 174114 301821 320688 224633 261307 381682 356588 443710 568659 306507 617406 422735 500012 300161 499785 423181 835082 220413 253941 245099 353582 766729 1022136 582029 808994 502696 216996 D-Mannose 6-phosphate 12454 13387 21267 16070 16830 12049 260231 102431 36496 22395 39973 23405 540768 867495 944962 1142072 1075857 1133913 1918810 1737080 3590396 1248212 2236598 1024365 1754279 4089068 2488321 3533061 1735850 2919220 2389475 2768050 1729887 3109779 3247197 3402810 3897191 3339229 1970769 2764216 3087475 5032142 2932263 4250337 2710721 4299807 Ferulic acid 341422 306777 341306 279510 437327 431712 372998 354656 414772 383296 287394 366117 264331 248320 234791 273703 271786 238126 220788 233119 259034 231719 321105 297431 116508 192597 155260 177934 186973 182767 159833 181042 171889 183875 115691 158766 319714 225362 177978 163746 103247 141907 87708 69335 49664 98797 Fructose-1-phosphate 3113162 4568265 4875034 5050244 4486221 4381700 1714259 5736890 6645989 5908232 6771810 6492690 1285884 1706000 2204293 2045686 1814746 1890847 3030002 2665170 4280051 2262688 3011221 1800634 2891138 4642843 3916873 4167323 2673794 3606108 3536438 3626219 3200554 4008223 3403662 3016695 4311209 4411594 3048524 3689843 3651227 4942968 3045647 3942696 3708363 4319662 Fumaric acid 9773245 4457325 4595004 4239092 4883572 4463850 4399589 4566912 9618970 4299375 5402668 4227599 980802 1127335 1008720 956111 961590 1056516 836310 841861 675813 1504966 1636682 1420744 1634845 1409381 1750234 1296000 1398790 1238823 1949457 1108783 1652277 1771153 2630403 1697348 5115634 2583885 811417 1553550 2186877 1457627 2372420 1958426 2068856 3861578 Galactinol 353683 375773 319053 334169 357702 302063 360897 391314 520687 450091 528674 379032 602875 825637 886554 780164 716139 928107 521641 591284 766189 451048 563179 350016 96828 189005 115060 144563 98830 191412 166624 161701 126600 179577 307665 403230 534013 495360 682983 711339 345794 417271 241565 392311 265723 359426 Galactonic acid 32021060 45633195 58608058 31958905 42215307 53702866 25808736 44614019 48823313 51334707 42061651 39896109 50888805 57791764 52620365 62366598 61089682 60436715 55574222 51552827 71583509 42114276 61674935 33983876 41937653 66283526 52338844 78852521 36230768 61824228 41223115 56193162 40002051 59234619 43206592 59850264 72659746 65073612 57445912 55341690 44424234 53377867 48187079 65737692 51822614 78953022 Galactose 1670169 1753296 1783615 1853090 1872338 1781967 634180 1826076 1844220 1845048 1949369 1654867 995677 830000 813013 875108 918588 728452 771011 625020 747803 729759 834157 862981 1117011 943540 979632 1019753 1089481 872592 896764 865670 993904 917553 896359 877069 1337801 1239684 846010 912027 934945 931383 1005465 862452 852611 1297398 Geniposide 682148 622362 489632 881852 938265 676683 1078327 720454 1336100 594477 977559 1123202 19238711 16393768 14291436 15307343 14127984 15703028 4680823 3369080 4100218 4668734 5792481 7392837 5157944 3945889 5555582 5062976 5493125 4871567 6054408 5384868 5042369 4834928 21155372 20434492 12296392 14665656 28251470 23553303 14368681 14809208 15596803 13998035 18026319 10411513 Glucoraphanin 71934533 52689307 50159130 54684717 49632897 51264914 52642931 43744958 61623969 66092077 54604440 53099474 18520299 19632625 24992866 19126140 22369825 25602245 14624396 15346242 16858872 15281223 16113815 13466805 10343826 15221840 18619947 15653525 17469086 11672253 9316862 9985564 12374527 9346352 21797214 25871069 27401022 25369590 29337864 19694455 20342909 14552578 16120739 17053715 16646185 19564513 Glucose-6-phosphate 1133085 1603409 1601770 2111200 1764462 1442885 7605050 3927275 2595533 2444551 2847128 2361370 874006 909011 1396193 1094434 1294954 1077834 1414903 1772742 1701898 1320109 1794050 920467 1261080 3476075 1575097 2484897 1050581 2127076 1713273 1614032 1479034 2387888 1600095 1964897 1573120 1857735 1530677 1843181 2106563 2194613 1271692 1854602 1554545 1925362 Glucuronic acid 1062661 435918 721004 1104286 624544 387962 1099727 1133752 1127792 524805 986399 1107242 598690 841291 1057309 831533 999277 1280012 751072 580577 784268 457547 560748 685014 838449 981014 632858 1507607 788603 843628 777679 1061296 563176 791416 617910 1043648 768349 626384 1048953 1361167 990638 1261553 1211026 1088013 845279 1143465 Glu-Gln 10000 10000 173672 132563 80415 150985 163973 153033 48793 23931 149651 10000 760089 837894 995105 932376 890391 936260 846548 728868 1110858 676381 862086 557930 481421 694106 548827 633924 375008 715830 605369 695505 668540 652364 348129 415743 258202 261588 312782 396053 330185 441977 322691 392475 360691 265671 Glutamic acid 1302341196 1380533014 1313160400 1204686351 1183970998 1331300197 1459700678 1156366093 1214066175 1039119758 1198883217 1413525723 450559741 535510073 626600408 585096554 546998214 639054718 522423364 640247693 638999012 568898564 548936346 394425295 510281555 720126502 575068337 685690747 601560242 515810203 631189247 531304160 466916104 669921711 608941039 616369353 699095509 675761732 716478210 778607172 586969554 649638290 596430657 672568254 580995889 721208560 Glutamine 830940290 879597520 843768231 864971572 811621892 881855941 744764587 835914129 794470825 765065591 886637869 790349344 825076892 857079619 732132283 694897458 779054413 766311008 810357058 825574525 828339198 830640056 754335973 984848528 679698851 607782734 643183483 615912251 778000113 712146016 726681509 778355663 684248808 701641975 548507519 595214097 660816256 655607521 703276877 696437589 616330090 548458193 555757967 578874805 586907932 741247072 Glutathione (oxidized) 152787 147686 247728 217849 313402 262341 1007643 249830 346063 277990 416068 306614 445898 1655722 1862995 2063089 3843819 973218 1955620 1750188 1600538 1325570 976726 798065 335694 3841033 1010522 2170815 318022 1417481 931885 1120011 679014 2819982 607904 1114075 2748409 1377106 1362004 5699995 1734706 2223871 755266 1866303 867600 1253890 Glutathione (reduced) 39046220 70797496 57509361 67255519 80899338 67847026 91359936 85341322 88208763 87835372 80989633 79978874 2955702 2592060 3040317 3210667 3371651 5293889 16318917 18596576 17931150 15590521 15773796 12897461 10307308 20111756 14602401 15777547 13223641 22573033 19504211 15499212 13340555 17165236 6242464 10347036 15947537 16061383 11478008 7581101 17073117 20911580 12109507 19875586 16035507 14125930 Glyceraldehyde 6478099 5562670 5855268 5205383 5743434 6087851 4844090 5573055 6551639 7173596 6817134 6736764 16300745 14145775 12191459 10008214 14888610 11934291 12282046 72795 9537662 9494138 14472973 12673417 21586824 13466873 21663294 16901203 23761469 21741854 22864153 16437857 22836108 20382825 31207050 18896387 14864141 12622257 5321123 5249498 26615608 24611470 34020443 28168310 33531973 12296183 Glycolic acid 736088 610077 713117 610375 775097 697013 708324 778929 817283 801030 818495 679893 3399810 3251894 4075456 4051868 3020413 3175536 766167 772203 934653 660757 841478 800692 626583 619168 614869 654225 717961 609730 719511 759345 685550 654551 1557567 1575752 1717938 1748584 947244 937130 781986 632096 727385 744737 535295 651899 Guanine 98527 79980 83299 82167 104803 84953 118118 84251 80498 117097 90039 82980 78279 60314 59564 70904 73254 62973 116644 102664 105726 127954 113045 140622 743332 622476 721530 655791 716700 576198 612039 589978 621372 633861 981057 1075147 383476 469448 384819 341400 836272 825246 903113 803219 870700 339042 Guanosine 159112 164657 176418 167543 158061 172572 199233 168889 154564 147488 171132 170151 82756 83665 71142 77023 68234 75849 106501 113243 102555 91989 122339 112889 92914 89085 76889 75338 97173 107427 105524 89365 125842 89552 109632 84107 117986 130934 60205 71081 86806 67073 75419 65610 67929 103045 Guanosine-3',5'-cyclic monophosphate 205308 204917 195774 196624 251031 242797 176193 238233 217803 239370 312540 201640 117732 105623 114207 138612 120142 102462 97878 114524 108241 112995 132708 94926 396609 414569 406334 376843 321014 360160 389559 377010 364567 406793 339891 337330 532676 696184 84695 71711 265448 255286 243912 298438 248762 471233 Guanosine-5'-monophosphate 10000 30296 13494 10000 24717 10000 117300 74998 10000 24924 26650 67360 112859 144966 119511 168948 134416 143802 102178 123991 166263 133767 168121 87835 76356 114544 92007 125286 75729 115003 93233 101639 100008 102023 92281 99053 304723 259948 115055 159050 75774 112715 83015 89009 90552 285032 Gulonolactone 994404 921440 1060347 1378660 1123392 988429 1249341 1404659 1098404 1141619 1231366 1016200 797206 754058 683665 635452 728707 627587 589661 231927 610573 570976 761582 706828 979196 785955 925959 927778 867551 826373 822265 515553 1014514 844652 1107166 1099503 1568362 1825031 1198960 1350067 953642 1054688 985664 821297 941257 1327818 Histidine 1726827 1743930 2160382 2668225 2196934 1862359 2257866 2304184 2318525 2071561 2314442 2187110 1089532 15796386 18885358 1528201 16924269 16372157 27962477 36705634 32534016 26709258 31933529 28081277 9640591 18740704 13880630 12931280 13340672 17358992 15156654 16538116 14137172 1214031 4379410 4184798 5373165 4391257 9913844 602181 6023518 7198901 7150792 7736151 7695786 5403742 Homoarginine 27805 10000 10000 10000 10000 10000 10000 23905 10000 10000 10000 10000 14697 10780 17065 21488 13111 32621 15267 36095 19658 24085 15646 18407 7904 21281 10000 10000 10000 14520 10000 12956 10000 8476 10000 10000 10000 10000 12819 10000 14843 10000 10000 10000 14061 10000 Homoserine 7845946 9487093 8084422 8105106 8335419 7994475 6924177 8452131 12306568 7218671 8543582 8261104 3298786 4308256 4228047 5636047 5606607 8622553 3537889 4881523 5361795 2664239 3794493 2872639 2463132 5888651 3350949 3060527 2713379 3782405 3646201 2947879 3579916 4962410 2995392 3089170 3374388 3969271 3421688 4794387 4842826 2751665 2889889 4744096 4137999 3773724 Homovanillic acid 374678 247899 153873 119369 228945 278236 130017 96081 340526 297238 183622 179638 45976 50402 44982 50072 46100 41830 44727 51528 32098 26067 42059 63254 74011 61114 53324 54721 72982 67307 73101 43016 85330 60004 145277 107786 98369 110849 63988 89316 86921 122366 100696 98460 94841 94316 Hypoxanthine 99790 68593 60051 72038 84789 87115 158533 165391 83434 68869 133057 85775 103009 80813 86518 73652 52585 67727 140864 42346 51629 63543 142287 71672 231805 167225 159324 203222 212039 123144 119190 126691 127400 104057 169993 132356 163012 163463 88614 61941 146419 133329 109914 137719 137825 119482 Inosine 310813 178259 192129 263504 182418 206387 368385 433651 454904 392479 427315 384769 364494 295961 299437 348966 287879 311466 216772 284414 235846 242745 295476 286926 343188 363094 421658 180471 358337 142396 151353 313903 363255 298294 196807 82621 212907 105461 211320 223155 303723 261864 292648 271492 258503 92299 Inositol 14282989 12664157 13070891 14660280 16426402 14059442 16572121 15659825 16383255 14748473 15271548 16426984 4289242 4346844 3727931 4260489 3896775 2880670 3645547 3903247 3267118 2687557 3744289 3800169 4256834 3249918 3997752 3135745 5011693 4064834 3900130 4507746 4095776 2509828 7720575 8898454 9192451 9246636 12576601 10688176 8972048 4296185 7092499 7423593 5263090 7027195 Isocitric acid 3093960 3738392 4634169 2227690 5592548 7562654 7720471 7155909 6085114 5667887 5788408 6204369 2041958 3315939 2936814 3690901 5048426 3710824 4478797 6664869 4457072 4189952 3921073 5649378 5404162 6238468 4342471 7202458 4924701 3559123 2914196 2714144 2437919 4136459 7118272 6095640 7494991 6254718 6361822 15453124 4265013 4178738 4632559 4919083 3655732 5703412 Isoleucine 1898885 2162072 2383532 2430538 2182146 2495019 2712966 2341924 2663236 2548066 2475272 2262773 2584496 2584907 2306443 2486268 2312153 2248956 2281917 2302115 2174223 2301454 2393851 2335681 2210850 2162013 2290330 2058754 2395000 2614282 2646047 2832932 2816208 2512926 1530876 1591022 1891675 1819626 1848366 1681067 1829021 1753675 1694736 1658015 1673955 1732217 Isomaltose B 109919 231792 421585 122441 277464 196883 328832 261950 292212 153864 152222 214788 108019 183363 85366 145906 129264 173465 150515 204774 255940 139936 204476 233442 140977 195331 234609 302181 95934 198798 124023 227581 125720 173389 116655 271991 68515 87544 169002 119904 142448 158072 136056 181652 114458 120441 Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside 6959374 6467340 9474201 10788479 10969861 8528050 9903143 6424396 7659947 7570390 7908378 5996120 2567585 1788874 1565889 2871387 2152615 1888790 1085845 1321239 1542032 1375716 1964151 1792159 8911425 4459109 5402828 5806285 8184546 6645607 4654566 6032031 6425464 5552398 10364929 9249123 4333106 4585058 2602100 2284922 7662722 7554819 11700505 8591556 5712974 4189184 Kynurenic acid 702696 654559 777086 984374 854404 701421 855889 896063 722841 702275 860799 403518 252027 239891 292669 246440 235118 246871 320349 296706 268561 280883 323342 319142 419695 416629 491885 368821 446822 352157 332852 351590 404297 349638 121874 290491 375203 403938 133697 239890 353867 258973 238491 276231 311409 374796 L-.gamma.-Glutamyl-L-glutamic Acid 10000 10000 348857 308880 429175 10000 639717 530772 565368 552445 623680 497734 27160 681083 40041 820866 35619 58640 737198 730927 827702 561799 864688 51937 25485 964982 15176 28995 10000 888954 35877 588079 33498 24305 10000 10000 10000 10000 10000 10000 10000 10000 9626 10000 10000 10000 Lactitol 333290 407673 320365 315512 318409 348450 322816 364928 345093 363974 339483 324578 387520 368454 374059 473867 449501 465413 380308 404110 412485 330301 377324 365429 257465 234807 265441 256437 256453 326071 281085 413846 329329 311516 243768 197615 231070 204084 247562 235468 254984 256816 243104 240638 278997 275311 Lactobionic acid 88448 91175 140746 82635 92339 88425 127201 128427 91539 69299 99277 108264 247898 372975 412076 404101 391028 493997 253402 151444 338745 170988 215732 147653 149675 347441 185721 269624 143976 255539 150302 187375 128799 235250 180300 194092 159187 160906 289703 264103 172057 206576 106603 247899 193480 153941 Lactose B 818813 760320 936425 762806 809455 833272 561028 679759 817175 987161 775617 727721 501781 553812 441870 585323 578056 596729 674894 396120 736166 526132 535366 407797 524424 537640 303161 533495 512745 699696 500101 737586 757066 624720 752423 720584 913400 716982 418271 513377 783627 598334 734005 615149 554311 761862 Laricitrin 81164 19489 49663 37880 35607 46111 16127 18189 16839 18831 13735 16528 10000 8049 7233 3399 18728 10000 10000 10000 10317 10000 21320 26246 38109 10000 10000 30486 51039 22554 10000 4924 10000 23430 52568 45723 10000 57238 10000 10822 10000 31382 22785 10000 10000 10000 Linoleic acid 88159 124811 60653 63691 51210 31099 21365 21372 38013 86836 34443 37249 8012 11983 13264 6941 10497 5549 4675 4115 10000 6849 10000 5699 9248 7746 15136 10000 11631 9054 8676 8343 10000 5122 9225 9228 9862 8962 10000 12941 10000 10000 5121 4624 10000 7604 Lipoic acid 325452 298638 214419 554740 360266 367342 1293521 953726 621753 462449 608259 701038 84438 100104 93009 136295 81249 86816 100864 110500 142060 121582 212784 128859 261296 236858 190178 243124 265948 231825 192757 181181 206948 169280 189315 261253 519552 320188 180806 190613 140561 157138 117528 137672 163810 452788 L-N.gamma.-Monomethylarginine 420172 398127 340385 342031 384729 336885 207547 321121 394723 346243 362702 293607 2317128 2519287 2263573 2615638 2336994 2783946 4510360 3465507 3556575 3456253 4116093 3677256 2530754 1683262 2105682 1991979 2445588 2297856 2683701 2764748 2575813 2606722 802459 878122 1070215 1191698 1126240 1133053 1419111 1320221 1382113 1362219 1329977 1660843 Lysine 2754888 2445193 2525182 2550128 2789590 2571249 2314213 2645538 2941637 3193320 3000103 2447401 3300925 4233964 4431999 4390135 4019208 5224241 9568546 9649911 11033366 7057829 8984483 5890566 2500117 3237659 2585425 2827106 2561442 4662830 3832628 4188548 4035361 4417680 1434687 1536742 1417499 1345315 2238256 2517509 1905108 1956474 1776040 2208475 1846923 1384250 Maleic acid 26320005 14281122 14179905 14784435 16074037 14123161 11608572 5044800 13781873 16828322 12219914 11296806 2637610 2285671 2174580 2213812 2173667 2249789 1817654 1695900 1642797 1958843 1808744 3147283 3221374 2342478 3197571 2603849 3549234 2372799 3319517 2886751 3547598 2946533 4224784 3378673 5134022 3984644 1660640 1657122 4440111 3331017 5118597 4633017 3655265 4695246 Malic acid 28494571 23341573 20045481 46754276 25238140 21518579 28547608 23268091 14717150 32143407 27754487 36565332 10311600 11173647 9705743 8285959 10208594 13056206 12097713 8835300 10147754 13403661 10660844 22445673 25905633 24273203 19259253 30270285 25293631 21130016 21707210 28901750 31917468 23731188 23117387 19767519 29211191 30983230 19312943 11157728 25490521 16673216 22194589 17058875 26855154 32254120 Malonic acid 8170424 9480406 11688185 9731591 13402550 12539201 16009397 12096896 11926609 10789217 11459696 7564274 17025238 17359963 15332559 18561722 16162750 14152778 10937066 10068164 10930877 9909411 9455443 11121396 15663670 12538025 14255712 14570744 13953210 13068915 13112715 12697734 12879425 13075565 20995990 16114656 21028722 21357930 15601444 22855244 16479867 15062688 14874054 15892478 14119394 20520787 Maltotriose 59977 66048 59663 77238 62364 75173 42759 51860 61303 69391 65130 48277 15685 26336 32213 47757 37300 36631 26612 17018 28194 12846 14261 8751 15634 33795 18816 24692 14408 27602 30074 27847 32778 36807 23334 24321 14910 35170 40697 34893 27242 33409 15044 23188 18965 30109 Melezitose 35136 10000 10000 36685 26742 21861 10000 10000 10000 18352 10000 10000 11307 17692 14635 29567 40234 13764 17210 33145 27278 12024 32331 11621 11704 11904 10000 12629 14143 14494 14778 12047 11248 10000 10000 8557 19715 13879 11810 8201 9561 30732 10000 10006 17135 10819 Methioninesulfoxide 821899 833207 771017 790091 974169 819851 749559 852027 869720 798662 948460 792800 480133 607540 493326 529612 476145 532355 526662 464255 604785 470149 642297 509186 419154 458799 507842 572503 582546 610531 561556 596751 521199 504095 556794 458346 823996 631204 358467 456110 443460 503551 418634 434481 435281 705146 Methyl-4-hydroxy-3-methoxybenzoate 6454760 4748064 4029567 3596033 5066240 4800019 2122523 2533714 3471754 5153373 2973747 2321064 215438 232166 208784 223384 359866 206007 161400 222072 328381 215662 217066 175442 162699 130159 140722 145962 194744 154781 205342 176258 149415 146202 146184 131155 339215 272843 165172 277435 365112 211003 263336 228568 153794 251465 Methylacetate 8874180 27344739 12559988 30382487 11724757 30339668 29535747 24727320 23975948 7972023 23336444 18432089 10687783 8750781 8349701 10912997 9168389 8673902 3816296 4773401 2383683 4363319 2284118 3659089 7232286 4821959 4413747 5254915 7224799 5778232 4943183 6548536 5377603 5119953 4205383 7828139 14962389 11689542 7662590 9942407 11235925 7371303 9346213 7979663 6641332 13099854 Methyl-beta-galactopyranoside 127896 119907 93551 115682 141791 128557 134642 135035 130971 78953 116187 131508 69072 79364 82615 57324 37613 73635 74269 114118 104673 140936 187533 127821 144299 156739 202297 150510 241377 192999 209745 235631 197109 199637 74465 160470 113644 118816 45655 68879 46960 101443 80150 65527 92986 169198 Mucic acid 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 118436 84867 87448 117556 150995 89546 247086 209237 418746 152438 388476 109531 138491 283332 118535 184095 84154 184835 194754 151199 103768 246669 95747 96484 221078 276294 132000 227515 127321 163501 92524 164178 96645 182414 N,N-Dimethylarginine 176568 124997 161851 139650 167964 164306 120030 118843 165093 128966 174260 131120 975987 952682 1027989 1081554 1092923 1034636 1589614 1121568 1330385 1324521 1251368 1135998 825281 780758 862393 886506 840849 1008548 880194 1089181 971709 1021327 428655 375830 429915 400968 538706 433029 532988 456410 500822 536385 489889 458693 N,N-Dimethylglycine 122440 73941 98742 105512 103153 93580 92942 86926 62051 113450 100476 95993 131472 135842 128528 110052 113733 123839 261871 287196 107603 119611 89092 142501 108243 97089 115639 108760 100803 122276 146587 152530 126637 140401 91316 86620 70761 80855 76825 91341 119120 115138 139177 109645 118166 109967 N-Acetylaspartic acid 129307 93707 98012 67440 127226 117575 50727 102812 111163 121818 78610 93405 389758 759066 1125148 959567 793371 1020684 598619 972619 1193108 580160 735343 337326 361172 1698842 468507 1261436 360641 997987 619158 663652 433413 755185 608224 974800 842129 745844 962880 1357444 742542 1070443 492139 1004180 733882 715339 N-Acetylglutamic acid 2988273 3081998 2334813 2719120 3145104 2878384 2509959 2656030 2549418 2645734 2480790 2431002 12810 1616339 1576948 1175605 1530066 5438116 1870109 2839801 2990684 1638442 1154031 1717713 1411826 1262029 1549988 2036509 1703057 2055991 1943354 1938528 2548627 14597 730217 1277592 1699671 1562743 796704 684770 1895099 1479172 1664376 1464609 1769406 1747552 N-Acetylglycine 364687 171170 259023 171224 174940 191209 158808 210033 139855 174337 191714 157592 336919 424432 338192 410120 264609 445147 453392 224148 411006 307546 200916 378715 593161 452030 636337 389387 555968 515020 330242 404328 510477 572697 586269 304042 318916 465120 158627 112481 620836 370577 631830 472820 378138 277833 N-Acetylleucine 15706239 15096833 11814741 13105992 14099600 13078274 10057399 12462799 13504096 15217312 13617493 11828892 1097693 1050611 1568846 1442374 1206416 1466743 940835 1233678 1611749 938542 994608 903660 1018526 1506861 1418619 1409999 1335104 1305330 1034478 1078809 1187133 1008468 2043517 2563774 1542614 1538543 2101438 1512449 2414502 1836351 2202636 2474568 2219328 1159797 N-Acetylmannosamine 1785114 1706489 1704425 1681781 1446863 1783871 1534864 1558201 1916987 1772662 1592364 1447304 1083609 961331 898926 1135075 959895 1003171 639337 733084 697450 606181 860824 635238 827434 963174 914059 852894 872143 1208291 1133514 1161719 1199455 1019681 747706 869284 794344 718458 813276 574294 925222 949102 741791 851162 780986 845001 N-Acetylneuraminic acid 412522 181445 332954 159145 235442 267345 190062 339986 323103 518509 284230 300251 264223 846755 879204 997288 548663 249029 341920 422866 459583 252001 183363 302880 762462 878357 743468 911643 333417 604714 399581 755377 512658 601957 1473040 1347028 399209 469898 630080 387826 707469 786952 1082314 1321210 1098417 391110 N-Acetylserine 2504576 900979 1829421 2280760 2203854 1941101 1846909 1253722 872272 1897147 1188032 1586254 1113973 1131535 1325155 1061120 1150768 1204872 932186 802966 1006109 1134643 1162099 1303625 1008725 883206 1325239 1371809 1697478 1059650 1049626 1121158 1150652 885915 1408018 1467967 937264 938215 731425 558507 1292843 1007140 1084885 815650 1040090 874789 N-alpha-Acetyl-L-ornithine 1637094 1507114 1793514 1495069 1862168 1559048 1035080 958367 1181002 964823 1293228 1025102 7073840 7813346 7492893 6891686 7053847 8050869 6472465 5477151 6613751 5519093 5650883 5801989 11067392 10799233 11476981 11408833 10576963 3414808 3542980 3609197 3607234 3803095 6345805 6535859 2548987 3039513 2099830 1706539 2646941 2472876 2394817 2818910 2361847 1744228 N-epsilon-Acetyllysine 220685 135497 205426 164805 198329 168025 197973 212197 181361 177077 194575 167090 172252 107786 131659 141448 92571 132222 139906 117978 150841 124789 147958 129741 140357 127730 120996 157726 155801 134160 143196 160058 146572 135694 99633 100412 141605 133119 99361 90067 120776 97928 104234 107198 115762 142257 N-Formyl-L-methionine 128038 163262 168044 218524 165679 119267 134814 153762 188270 192685 187707 136925 80260 134255 77550 170307 133003 136192 62331 105829 120163 65723 133415 134153 177212 127234 97730 120320 90304 235266 197181 110815 235908 195691 88691 106815 155807 122623 78568 68109 102000 121691 106978 98957 90392 109772 N-Methylalanine 59527310 66679017 66127461 57706598 53036091 62379548 72571234 55161703 52373601 50113277 61315940 64579301 22214486 25252214 30224553 28763623 27354615 32363841 23826896 31393363 32649220 25816109 24202143 17729917 25531771 34454636 25981238 30778698 28928555 25652107 29719542 24263894 23187270 30320399 29578982 28996145 36415417 33869573 35844454 39215031 28190736 29396563 26615990 32963033 26807093 35112379 N-Methylserine 124002 189712 197065 76197 209227 266840 197718 254390 139547 229850 198620 160493 151957 200959 180156 141145 149296 168561 182689 164893 173255 120183 132110 155509 126056 145451 110747 130260 190792 161871 132192 142632 119071 141426 89638 140376 222922 209216 151134 224473 168710 152169 152058 160263 121999 235252 O-Phosphocolamine 128289 141402 154024 156624 196052 188623 175892 201783 211517 204991 233302 205595 313297 396602 440511 458647 468007 204545 349040 286619 358039 288046 198862 252554 292540 183434 343312 170745 105235 344801 135376 319281 290591 344957 241580 511717 435086 432486 303483 377864 219562 179552 395888 447841 470350 175252 Ornithine 988675 844063 864303 875962 919323 905423 779427 803706 816046 825306 828962 789439 4716012 5899710 6427406 6765851 5750852 6590472 19876697 22316325 25633734 15518132 17596749 12627799 3897321 5342750 4741963 4872792 3912643 8282947 6394367 7005044 6339805 7400941 1719154 1956364 3754548 3527109 2044092 2367292 3013055 2888100 2552955 3108412 2636709 3400907 Orotic acid 2650711 2626014 2401985 2909614 2941712 2782096 1955042 2165949 1804343 1999774 2131870 1768220 802285 818484 926065 814483 874494 1039651 583543 517378 597659 526348 626084 545210 743295 815647 851400 1021433 826144 586543 690747 578253 429236 473935 1030096 1265244 2133209 1847312 1078283 297389 788126 929897 858788 754553 830329 3728074 Oxaloacetic acid 36521517 31268371 33788763 50142190 44872679 34994625 49423336 48456419 33802497 30137780 37340680 31294840 152447 110509 77835 57159 64661 64248 73675 50396 19658 105667 113017 186874 76523 22970 58533 47994 102811 22909 46846 54186 79392 63114 40590 51817 76819 88559 55566 29004 21616 31175 73637 19710 53487 106582 Palmitic acid 140688 87039 302858 293331 410883 77397 286117 117446 104347 93100 76344 89508 33271 188176 37669 36292 48223 21117 35943 53232 51255 44656 79798 36539 106233 47108 207786 60287 62225 51652 47980 69792 137583 40412 41336 53506 78691 55672 28874 31113 46864 35364 39855 38654 44344 104576 Pantothenic acid 4112334 2823811 3155230 4104772 3447919 3446875 3847959 3460315 3877380 3009247 4499929 3860101 4812630 5581242 4232676 4956057 3915150 5397706 4523848 3869329 4039082 4442198 3533074 4489026 4775966 5133558 4942998 5178174 4588454 3287624 4075175 5555066 4265168 4866046 4815099 3480627 3701846 4065409 4176570 4558338 4065002 3567416 4076935 3932401 4862164 3637552 Parabanic acid 13780720 14070000 9899887 10119228 12255868 13029912 4488221 4663221 4822489 5183851 4919721 3915627 5885139 5467690 4315559 6732693 6815833 9335435 3552412 3933328 4158903 3787120 4886534 5526081 5585928 4766936 5552022 3925571 4311132 3285561 3684578 3896477 4386419 2057626 27862156 24232926 43006405 42925857 23914533 23159121 20649686 19198903 23161113 19374439 19246120 44698673 Phenylacetylglutamine 34626 68059 42621 49553 33632 38635 48970 89854 42348 73883 68926 33816 85847 87553 82077 97181 72704 67047 121834 137383 138270 128832 131584 139525 120894 99561 64826 63779 111733 100456 101391 101210 105912 108388 20710 36723 54713 101171 22815 37679 51496 41587 48597 85628 45500 81045 Phenylalanine 7197388 6269869 6944992 7681290 7121349 6975526 6785829 7476769 7871257 7467087 7905087 7604683 6214672 6038057 5678403 6147114 5743416 6380393 7333621 6559834 7049184 6762952 7160934 7880502 4490574 4020086 4405432 4018717 4572384 5216915 5312606 5924623 5849655 5915163 2360069 2482967 4294047 4150961 4527315 4172096 2994083 3191906 3005222 3062523 2566003 3579877 Phenylphosphoric acid 1790426 1547742 1113452 1915159 1331228 1391190 3832895 3194783 1485671 2337191 1784967 2165091 448483 343689 551603 543057 569478 595660 458150 495867 731303 337833 490077 429394 368369 647038 576966 552049 476558 481635 418136 466635 406559 432448 524190 618546 1009130 741358 1164450 464641 704786 719666 558927 797871 557436 914412 Phenylpyruvic acid 3589504 2121227 2563989 2256567 2903619 2547034 950634 1254827 2014559 2232097 1491956 1034231 94627 107496 81554 92699 137638 106984 115194 57341 94914 114879 133942 101426 121476 99843 65441 122736 135456 100222 102066 150496 80495 141675 194956 140710 166686 162249 135832 150716 109468 119149 104645 53740 103678 138779 Phosphoenolpyruvic acid 10000 27678 76387 73082 72554 87292 234718 394502 103646 322692 349211 114955 685299 896554 1128504 1109219 1061850 1577068 726837 1963670 2755606 1495519 2450545 1020755 426287 1005826 978940 2050923 391320 1075658 405336 1025775 464931 1025151 1363133 2009443 1713713 1097167 1632196 830166 1205108 1517138 1381694 1157044 1590697 1044930 Phosphoric acid 641941 474921 405528 175647 471619 954870 984909 1177608 705456 1013218 759840 632497 239983385 259910770 289464113 311505699 307748113 254415732 332585816 264903281 323739719 248208430 335684937 270511999 252977929 351922483 277946577 285554422 240391144 329537591 358273934 299137648 246071724 296888859 263174059 260635731 339383069 312988629 236322160 299712700 259309362 346249102 243109891 320339365 286689091 318863575 Propionic acid 252551 195402 244138 191105 282805 210793 281685 210433 252241 257374 211610 202123 254409 339041 300016 347532 266795 331688 297741 344296 417629 396878 558720 287083 762975 646632 649875 712600 799294 641279 742906 692363 572066 592419 816720 682200 841156 861685 362506 484724 497804 469776 448047 441903 451630 898252 Pseudouridine 10000 10000 10000 41546 12511 6642 31924 10000 10000 8786 10000 19030 26366 27136 48176 24170 22440 20981 40831 24515 32478 21819 29651 26964 30189 22245 12747 33648 40866 20955 56438 32397 24310 33563 10000 10758 29351 24572 10000 10000 20692 22776 20175 23574 10000 27261 Pyroglutamic acid 72606931 81996281 79725689 72703088 66582258 77325120 88319456 67538311 68274320 63174038 73924646 80700913 26440805 31469597 37047690 35222563 33644681 38467045 30482496 38727043 38013843 32646043 30571158 22536221 31181771 42465808 32233588 35667792 36054503 31673835 35874774 31117300 27979281 37556777 36045669 34742921 43260342 40026950 42860708 47185876 36392332 37205940 33945760 40614696 32520881 42883787 Pyruvic acid 16078803 16355593 13846639 16360544 16591082 15169802 21690170 23460690 23618162 21939238 24111924 21542076 6419493 6873084 7193466 7231208 8069073 7568252 5792882 5460301 6065436 4929492 7175283 5211056 4545753 4852828 4829345 4424706 5251668 4310789 4660805 4217492 4510637 4824105 7606825 7335045 12472167 11338515 6124190 7405799 6455492 6717347 6332756 6120634 6189017 12119550 Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside 104664 227826 256288 203698 147076 157449 64904 101443 177940 82021 69407 81717 771642 552665 810958 619773 696518 672552 207041 147410 212939 264148 251874 189176 1132279 1153386 1655828 1128037 2075787 780541 1112187 873481 870891 962550 3156751 3429517 561847 612516 1354682 1098541 1625515 2341910 1944230 1985562 2493448 476676 rac-Glycerol 3-phosphoate 1109887 1397574 1313585 1525791 1431330 1451664 1344966 1582988 1676678 1568119 1756871 1475591 1162307 1360959 1196894 1357089 1292793 1493601 1724956 1740567 2135163 1448158 1864175 1353907 1952475 2492595 2188213 2661994 2033398 2031135 1976644 2247716 1946576 1990338 2768401 2668306 2988052 3102373 2200281 2172930 3061028 2960194 2210410 2620913 2324903 3480811 Raffinose 183567 197184 153116 179494 184331 208146 285753 304178 382193 365729 309223 248573 286998 438719 467567 489293 335338 513899 317350 442160 443477 305065 418177 230441 154661 181611 123497 173696 131348 208143 141937 145790 177473 176977 265343 329956 381134 350817 744319 654721 331182 350027 279861 367096 315641 254738 Ribitol 1123059 989906 822175 780955 887216 920624 714176 710505 1237515 969826 1012890 723361 3288531 3672296 4187513 7079162 4093530 5732114 9564078 7907861 11310663 8375197 3854331 7899594 3381182 3449136 3192239 2745241 3836927 3358857 3018031 3698976 3636513 5148273 1771215 1919015 2954641 2235515 2659275 3422888 3812774 2245161 3779139 6791545 2155101 3217436 Ribose-5-phosphate 118219 91306 221362 199573 115209 224074 888982 73054 215540 262521 316642 372129 44994 50995 82709 85785 86360 64510 57796 125255 151557 63735 123168 35442 52666 213610 120232 190790 128475 164475 174837 102604 103519 99819 85398 124031 138719 177496 165268 176516 131895 165984 81738 126337 93917 246111 Robinin 1248063 926591 853485 1286637 1105214 1030585 844668 711959 669119 810244 849251 632861 240387 261481 191371 226399 227350 279147 130059 111813 159709 136937 172583 145958 362913 392344 397922 370064 397169 249747 242023 280992 314217 285759 535792 552592 379025 343606 352352 362700 319919 394682 333121 435711 371268 420756 S-(1,2-DICARBOXYETHYL)GLUTATHIONE 20450 9783 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 133525 337026 480532 468100 544000 289941 940155 1105910 824502 986791 465303 565280 159087 982266 370371 590588 136627 653344 684058 525915 345593 1411968 204862 251221 1192036 535900 303432 737361 915784 1144403 562020 1394124 702505 665474 Salicylic acid 31153269 29559635 32292507 28941443 33234368 33964808 26079340 28820446 28940817 26248426 24285591 24479901 9308256 8843648 9339193 7558781 7394837 7233961 4267810 3615707 3514133 3982128 3600808 3941850 9088866 8457513 9913545 8545909 10828296 6526226 6229405 6317972 6345545 6201808 11532867 12672972 11156965 11033024 11032898 11018284 9051422 7876036 9023878 8414549 8296048 8058266 Sarcosine 352741 388065 488442 489642 453588 508358 507604 493585 383915 367506 389655 364500 764055 874843 929260 1021526 831231 1031192 813688 844094 1016879 641044 1007017 633315 622961 1105079 800738 799288 608150 850681 659661 889432 757679 826751 890921 900894 595386 631049 840211 1130824 1163623 1345644 1048033 1523410 1152450 655345 Serine 126034950 115042969 120239017 129372417 125997426 121457886 119075391 137755585 131185985 127719960 145523523 121829335 62892739 69455101 5483190 74126471 5950253 5557960 72035629 63778811 6082449 66340957 71051877 62678806 155715969 142894542 148477954 155545611 148093531 146870119 127149897 146113175 124993930 134884471 141866321 157538332 157305824 153012659 89056867 86084255 145881858 157286893 137489982 140837846 142709536 170018937 Shikimic acid 2116359 1645673 1821885 2095675 1728981 1745144 1548157 1709517 2121308 1887251 1860494 1419189 539345 539244 692941 533855 734336 529815 447025 529980 649729 437318 558984 536556 571710 866252 630784 743469 784834 740134 1371764 1287385 751784 1159462 869346 927619 707927 599183 361586 340769 661573 720148 855222 614949 735980 1064160 Sinapic acid 6246926 6359003 6859961 7818200 6840823 6955877 10147568 6443290 6785848 6535194 6458307 7008312 5613646 5254877 5062643 5353807 4673455 4945265 7637620 7184981 9317000 7668601 10951234 8659149 7449434 6306146 6271599 6435814 7302353 6324630 6048721 6470180 6910468 6336795 7140512 5239359 12065588 12142690 9122943 6512007 5347672 5711316 5299486 4692396 5373016 9678508 Sinapoyl malate 711445089 618403650 776109786 733984802 691272058 566060054 645355577 792150946 625131612 781063304 642696285 612525373 208353450 213033147 209461823 253562826 218437336 230122451 199197130 181550624 181313046 175973449 168681198 187529524 230528660 237843749 266144390 251409841 229878901 189323049 189092526 209447529 189322202 204832547 278846373 274305274 422935061 404812779 321434236 340581140 229500781 268897234 254168349 266024614 311034675 341369056 Sorbitol 5911998 5313494 4871429 5550584 5213720 5330652 3853899 2756710 3886939 3708398 4178908 3701056 3229634 3294458 2369314 2057371 2728823 2640149 3021806 2790963 2865301 2697382 3352728 3338903 3002525 1563685 1757369 2515135 2960620 3735324 3514997 2070221 3511370 3153613 1444689 2576511 1773290 2734266 2612881 1212270 1667661 1566889 3019155 1493227 1661613 3503394 Sorbose 13264473 12098712 13179653 11820883 14975141 12072085 10892170 11404221 13403256 14135683 14226301 11649668 50752627 40613303 41181487 40322336 45100960 43580052 33396934 19941953 27918010 33707180 27217425 32357561 69878576 57622080 36534716 48807008 62324994 43461685 49744970 47298491 42657161 55028527 69688195 73775955 27619697 35938573 25546952 26684128 90106175 63025890 83958101 78298525 66460220 30702542 Succinic acid 290799238 286210722 328524504 363704979 322405471 319498528 397829510 349636217 291882995 311427059 322865035 299927585 157451953 126357977 121520862 143973578 117651798 127399494 50663811 48774179 53670366 51379686 62738893 58278436 88466741 73696442 71517229 76771812 90930921 73445046 69289125 77906329 75315601 63007539 115423966 105989180 173803386 157247819 117927354 104426569 125225531 110024069 124062726 107171902 109849534 145560635 Tagatose 18122933 14868888 14226217 20104968 16742594 25892055 17161817 20137644 18714891 22060334 21089940 20235065 41021893 26223821 24963335 27958809 38877048 23983345 29426899 21703283 24850078 21812021 31770671 27291871 48156506 34495460 52299280 42292291 51944928 51368159 52716304 39968164 54748153 46159786 75220667 62729308 41318938 32157363 28216934 14800112 62725580 58920362 76706004 63794823 56788367 29808153 Taurine 10000 10000 10000 10000 41376 10000 10000 183972 10000 127079 136898 10000 56916 75613 54613 10000 10000 52576 34881 10000 51680 53034 51453 46560 232180 170917 136990 206481 235244 135358 132957 177316 117459 131629 247297 351611 64949 68028 58200 37227 181872 325466 221975 151923 202372 64470 Tryptophan 1042564 935985 1017945 921247 962257 926461 909592 1052407 1086825 1094428 1141917 935883 1236127 1176266 1227939 1246927 1009521 1118760 1216810 1156497 1149684 1177178 1268673 1236889 928884 824746 779831 765599 880945 1170928 1112600 1214860 1268239 1082632 465076 408273 752366 834366 828594 813533 603804 566909 664148 678468 543496 733818 UDP-xylose 10000 10000 10000 10000 10000 10000 334409 10000 10000 10000 10000 10000 40164 186374 257458 205346 186419 209858 173047 225987 313313 156056 199655 97755 151007 297494 135584 178435 110816 217331 198021 193589 163239 257897 234678 192587 270381 220762 285555 290817 170342 258889 112252 251888 169683 211684 Uridine 3908038 2995608 2537855 2615508 3283081 2909842 2843779 2365052 2631175 2707107 3029070 2266809 1219167 1296830 1127581 1073348 1158988 803814 880287 884921 823019 867587 980028 1001318 2855996 1975911 2666555 2387658 2870518 2892137 3263340 3090393 2839815 2870210 2111931 2052464 2670822 2620795 941677 1119436 1788110 1584979 1769894 1638211 1559784 2595806 Uridine diphosphate galactose 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 783915 1398211 1538873 1513085 1737630 1375037 2042296 1960943 3623230 1671463 3024686 1110912 1066262 4448493 2701442 4189874 1000251 3227991 2763325 2375773 1562223 2246862 2863916 3216586 4424932 4301267 4032323 4617527 2367077 4521764 1821821 3212148 2840406 3653424 Uridine-5-diphosphoacetylgalactosamine 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 10000 387633 441537 676132 760695 700028 646756 491789 647335 1172509 605184 915051 344973 340658 1579999 547432 1155572 349182 1047246 796432 831029 476797 928054 625595 615361 1111406 834159 699263 1174514 705997 976431 377908 886359 609248 838410 Vaccenic acid 18413 10000 13551 28647 45307 10000 25294 18019 10000 10000 10000 10000 10000 23672 10000 10000 4042 10000 10000 10000 10000 10000 10000 10000 12157 10000 26008 9406 6685 10532 10000 9926 10189 10000 10000 10000 10000 10000 6373 10000 5209 10000 10000 10000 5022 10982 Willardiine 10000 10000 10000 10000 153024 10000 10000 10000 10000 10000 10000 129448 70816 85919 56580 153593 108000 84058 136113 174117 115070 195835 158250 165598 73781 50186 43065 48462 50617 61382 103107 163957 190667 97567 35777 10000 10000 43935 77157 57774 48855 41585 59159 47746 44612 26000 Xylitol 10507689 10511723 11154812 11441763 11121952 10518617 11554762 10877067 11640336 11550919 11955995 10613258 3772062 3399821 3121063 3572760 3194136 2786727 5582740 4768499 5797824 5363615 6375986 6602251 7076243 5963095 6177501 6613516 6961951 6396172 6067861 6310631 6537666 6172564 5610896 5334523 7578264 7381636 4089793 4061225 5578299 5371039 5399721 4611352 5013746 7610567 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Adduct quantified m/z rtimes(mins) Adduct InchiKey (2E,4E)-Hexa-2,4-dienoic acid [M-H]- 111.044 1.5 [M-H]- WSWCOQWTEOXDQX-MQQKCMAXSA-N (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid [M-H]- 190.0514 1.89 [M-H]- ILGMGHZPXRDCCS-UHFFFAOYSA-N .beta.-D-Glucopyranose, 1,6-anhydro- [M-H]- 161.0447 7.62 [M-H]- TWNIBLMWSKIRAT-UHFFFAOYSA-N .gamma.-Glu-Cys [M-H]- 249.0551 8.98 [M-H]- RITKHVBHSGLULN-ROLXFIACSA-N 1,4-Butynediol [M-H]- 85.0282 1.48 [M-H]- DLDJFQGPPSQZKI-UHFFFAOYSA-N 1,4-Cyclohexanedicarboxylic acid [M-H]- 171.0664 1.81 [M-H]- PXGZQGDTEZPERC-UHFFFAOYSA-N 2,4-Dibromophenol [M-H]- 248.8587 1.04 [M-H]- FAXWFCTVSHEODL-UHFFFAOYSA-N 2'-Deoxycytidine [M-H]- 226.0831 5.84 [M-H]- CKTSBUTUHBMZGZ-SHYZEUOFSA-N 2-Deoxyribose [M-H]- 133.0326 3.59 [M-H]- ASJSAQIRZKANQN-CRCLSJGQSA-N 2-Hydroxy-4-methylpentanoic acid [M-H]- 131.0703 1.62 [M-H]- LVRFTAZAXQPQHI-UHFFFAOYSA-N 2-Hydroxybenzaldehyde [M-H]- 121.0284 1.06 [M-H]- SMQUZDBALVYZAC-UHFFFAOYSA-N 2-Hydroxynicotinic acid [M-H]- 138.0186 7.16 [M-H]- UEYQJQVBUVAELZ-UHFFFAOYSA-N 2-Hydroxyphenylacetic acid [M-H]- 151.0383 1.3 [M-H]- CCVYRRGZDBSHFU-UHFFFAOYSA-N 2-Keto-3-deoxyoctonic acid [M-H]- 237.0664 8.71 [M-H]- NNLZBVFSCVTSLA-UHFFFAOYSA-N 2-Ketogluconic acid [M-H]- 193.0348 8.58 [M-H]- VBUYCZFBVCCYFD-JJYYJPOSSA-N 2-Ketoglutaric Acid [M-H]- 145.0132 7.65 [M-H]- KPGXRSRHYNQIFN-UHFFFAOYSA-N 3-Hydroxy-3-methylglutaric acid [M-H]- 161.0447 6.65 [M-H]- NPOAOTPXWNWTSH-UHFFFAOYSA-N 3-Hydroxyanthranilic acid [M-H]- 152.0359 1.33 [M-H]- WJXSWCUQABXPFS-UHFFFAOYSA-N 3-Hydroxybutyric acid [M-H]- 103.0389 1.77 [M-H]- WHBMMWSBFZVSSR-UHFFFAOYSA-N 3-Hydroxyglutaric acid [M-H]- 147.0289 7.67 [M-H]- ZQHYXNSQOIDNTL-UHFFFAOYSA-N 3-Indoleacetonitrile [M-H]- 155.0657 0.98 [M-H]- DMCPFOBLJMLSNX-UHFFFAOYSA-N 3-Methyladipic acid [M-H]- 159.0654 1.77 [M-H]- SYEOWUNSTUDKGM-UHFFFAOYSA-N 3-Phosphoglyceric acid [M-H]- 184.985 9.47 [M-H]- OSJPPGNTCRNQQC-REOHCLBHSA-N 3-Phosphonopropionic acid [M+Cl]- 152.9954 8.47 [M+Cl]- NLBSQHGCGGFVJW-UHFFFAOYSA-N 4-Methylthiobutyl glucosinolate [M]- 420.0464 5.75 [M]- IYRMWMYZSQPJKC-UHFFFAOYSA-N 4-Pyridoxic acid [M-H]- 182.0452 2.42 [M-H]- HXACOUQIXZGNBF-UHFFFAOYSA-N 5-Aminosalicylic acid [M-H]- 152.0334 3.62 [M-H]- KBOPZPXVLCULAV-UHFFFAOYSA-N 5-Hydroxy-3-indoleacetic acid [M-H]- 190.0509 1.67 [M-H]- DUUGKQCEGZLZNO-UHFFFAOYSA-N 5-Hydroxymethyluridine [M-H]- 273.0749 6.28 [M-H]- VQAJJNQKTRZJIQ-JXOAFFINSA-N 5-Hydroxytryptophan [M-H]- 219.0655 7.33 [M-H]- LDCYZAJDBXYCGN-UHFFFAOYSA-N 6-Methylmercaptopurine [M-H]- 165.0187 1.34 [M-H]- UIJIQXGRFSPYQW-UHFFFAOYSA-N Acetylenedicarboxylic acid [M-H]- 112.9844 7.6 [M-H]- YTIVTFGABIZHHX-UHFFFAOYSA-N Aconitic acid [M-H]- 173.0085 7.63 [M-H]- GTZCVFVGUGFEME-HNQUOIGGSA-N Adenine [M-H]- 134.0461 4.46 [M-H]- GFFGJBXGBJISGV-UHFFFAOYSA-N Alanine [M-H]- 88.0378 7.97 [M-H]- QNAYBMKLOCPYGJ-REOHCLBHSA-N Ala-Val [M-H]- 187.1066 7.6 [M-H]- LIWMQSWFLXEGMA-WDSKDSINSA-N Allantoic acid [M-H]- 175.0447 8.53 [M-H]- NUCLJNSWZCHRKL-UHFFFAOYSA-N Allantoin [M-H]- 157.0358 5.54 [M-H]- POJWUDADGALRAB-UHFFFAOYSA-N alpha-Hydroxyhippuric acid [M-H]- 194.0486 6.24 [M-H]- GCWCVCCEIQXUQU-UHFFFAOYSA-N Aminosalicylic acid [M-H]- 152.0329 1.72 [M-H]- WUBBRNOQWQTFEX-UHFFFAOYSA-N Arabitol [M-H]- 151.0602 6.9 [M-H]- HEBKCHPVOIAQTA-QWWZWVQMSA-N Arbutin [M-H]- 271.0749 4.81 [M-H]- BJRNKVDFDLYUGJ-RMPHRYRLSA-N Arginine [M-H]- 173.1036 9.4 [M-H]- ODKSFYDXXFIFQN-BYPYZUCNSA-N Ascorbic acid [M-H]- 175.024 6.12 [M-H]- CIWBSHSKHKDKBQ-JLAZNSOCSA-N Benzene-1,2,4-triol [M-H]- 125.0281 1.35 [M-H]- GGNQRNBDZQJCCN-UHFFFAOYSA-N beta-Cyano-alanine [M-H]- 113.0345 9.03 [M-H]- BXRLWGXPSRYJDZ-VKHMYHEASA-N beta-Hydroxyisovaleric acid [M-H]- 117.0543 1.51 [M-H]- AXFYFNCPONWUHW-UHFFFAOYSA-N beta-Nicotinamide adenine dinucleotide [M-H]- 662.1061 9.67 [M-H]- QEVHRUUCFGRFIF-MDEJGZGSSA-N Catechol [M-H]- 109.0259 1.11 [M-H]- YCIMNLLNPGFGHC-UHFFFAOYSA-N Cinnamic acid [M-H]- 147.043 1.1 [M-H]- WBYWAXJHAXSJNI-VOTSOKGWSA-N Citraconic acid [M-H]- 129.0182 1.63 [M-H]- HNEGQIOMVPPMNR-IHWYPQMZSA-N Citramalic acid [M-H]- 147.0289 9.44 [M-H]- XFTRTWQBIOMVPK-UHFFFAOYSA-N Citric acid [M-H]- 191.0191 9.21 [M-H]- KRKNYBCHXYNGOX-UHFFFAOYSA-N Citrulline [M-H]- 174.0876 8.71 [M-H]- RHGKLRLOHDJJDR-BYPYZUCNSA-N Coniferylaldehyde [M-H]- 177.0639 1.01 [M-H]- DKZBBWMURDFHNE-NSCUHMNNSA-N Cyclic adenosine diphosphate ribose [M-H]- 540.0583 9.74 [M-H]- BQOHYSXSASDCEA-AUFQSWFVSA-N Cysteic Acid [M-H]- 167.9964 8.91 [M-H]- XVOYSCVBGLVSOL-REOHCLBHSA-N Cystine [M+Cl]- 239.0206 9.84 [M+Cl]- LEVWYRKDKASIDU-IMJSIDKUSA-N D-(-)-Mannitol [M-H]- 181.0705 7.02 [M-H]- AVKOSBZBWSUEOK-AUJHOTQJSA-N D-(+)-Galacturonic acid [M-H]- 193.0348 8.81 [M-H]- PJQLSMYMOKWUJG-UHFFFAOYSA-N D-(+)-Glyceric acid [M-H]- 105.0181 7.64 [M-H]- KIMXDNDGPDJFEL-DUUCGKCHSA-N D-(+)-Malic acid [M-H]- 133.0131 7.67 [M-H]- JFZSDNLQDTYVEE-UHFFFAOYSA-N D-(+)-Trehalose [M-H]- 341.1104 7.15 [M-H]- INDBQLZJXZLFIT-UHFFFAOYNA-N Dehydroascorbic acid [M-H]- 173.0054 4.24 [M-H]- SBJKKFFYIZUCET-JLAZNSOCSA-N D-Gluconic acid [M-H]- 195.0504 8.6 [M-H]- YVZKSYNNHASHOV-IHJPYWPOSA-N Dihydro-4,4-dimethyl-2,3-furandione [M-H]- 127.0491 1.25 [M-H]- HRTOQFBQOFIFEE-UHFFFAOYSA-N Dihydrocoumarin [M-H]- 147.0301 1.29 [M-H]- VMUXSMXIQBNMGZ-UHFFFAOYSA-N Dihydroorotic acid [M-H]- 157.0276 7.69 [M-H]- UFIVEPVSAGBUSI-REOHCLBHSA-N Dihydroxyacetone phosphate [M-H]- 168.9819 8.59 [M-H]- GNGACRATGGDKBX-UHFFFAOYSA-N D-Mannose 6-phosphate [2M-H]- 519.0506 9.73 [2M-H]- NBSCHQHZLSJFNQ-QTVWNMPRSA-N Ferulic acid [M-H]- 193.0477 1.28 [M-H]- KSEBMYQBYZTDHS-HWKANZROSA-N Fructose-1-phosphate [M+Cl]- 259.0226 9.56 [M+Cl]- ZKLLSNQJRLJIGT-UYFOZJQFSA-N Fumaric acid [M-H]- 115.0025 1.59 [M-H]- VZCYOOQTPOCHFL-OWOJBTEDSA-N Galactinol [M-H]- 341.1091 9.65 [M-H]- UDCWMKJVKMPGDB-KWQUQPGISA-N Galactonic acid [M-H]- 195.0504 9.1 [M-H]- RGHNJXZEOKUKBD-MGCNEYSASA-N Galactose [M-H]- 179.0554 5.88 [M-H]- WQZGKKKJIJFFOK-FPRJBGLDSA-N Geniposide [M-H]- 387.1299 4.35 [M-H]- IBFYXTRXDNAPMM-BVTMAQQCSA-N Glucoraphanin [M-H]- 436.0414 7.63 [M-H]- GMMLNKINDDUDCF-BYNGITTOSA-N Glucose-6-phosphate [M-H]- 259.0226 9.83 [M-H]- NBSCHQHZLSJFNQ-GASJEMHNSA-N Glucuronic acid [M-H]- 193.0314 9.06 [M-H]- AEMOLEFTQBMNLQ-AQKNRBDQSA-N Glu-Gln [M-H]- 274.1048 9.47 [M-H]- MGHKSHCBDXNTHX-UHFFFAOYSA-N Glutamic acid [M-H]- 146.0448 8.66 [M-H]- WHUUTDBJXJRKMK-VKHMYHEASA-N Glutamine [M-H]- 145.0608 8.47 [M-H]- ZDXPYRJPNDTMRX-VKHMYHEASA-N Glutathione (oxidized) [M-H]- 611.1456 10.11 [M-H]- YPZRWBKMTBYPTK-BJDJZHNGSA-N Glutathione (reduced) [M-H]- 306.0767 8.95 [M-H]- RWSXRVCMGQZWBV-WDSKDSINSA-N Glyceraldehyde [M-H]- 89.0217 7.66 [M-H]- MNQZXJOMYWMBOU-UHFFFAOYSA-N Glycolic acid [M-H]- 75.0075 7.24 [M-H]- AEMRFAOFKBGASW-UHFFFAOYSA-N Guanine [M-H]- 150.0412 6.37 [M-H]- UYTPUPDQBNUYGX-UHFFFAOYSA-N Guanosine [M-H]- 282.0836 7.09 [M-H]- NYHBQMYGNKIUIF-UUOKFMHZSA-N Guanosine-3',5'-cyclic monophosphate [M-H]- 344.0433 8.22 [M-H]- ZOOGRGPOEVQQDX-UUOKFMHZSA-N Guanosine-5'-monophosphate [M-H]- 362.051 9.51 [M-H]- RQFCJASXJCIDSX-UUOKFMHZSA-N Gulonolactone [M-H]- 177.0398 3.99 [M-H]- SXZYCXMUPBBULW-SKNVOMKLSA-N Histidine [M-H]- 154.0613 9.41 [M-H]- HNDVDQJCIGZPNO-YFKPBYRVSA-N Homoarginine [M-H]- 187.119 9.32 [M-H]- QUOGESRFPZDMMT-YFKPBYRVSA-N Homoserine [M-H]- 118.0498 8.24 [M-H]- UKAUYVFTDYCKQA-VKHMYHEASA-N Homovanillic acid [M+Cl]- 181.0498 1.34 [M+Cl]- QRMZSPFSDQBLIX-UHFFFAOYSA-N Hypoxanthine [M-H]- 135.0301 4.77 [M-H]- FDGQSTZJBFJUBT-UHFFFAOYSA-N Inosine [M-H]- 267.0732 6.14 [M-H]- UGQMRVRMYYASKQ-KQYNXXCUSA-N Inositol [M-H]- 179.0554 8.71 [M-H]- CDAISMWEOUEBRE-UHFFFAOYSA-N Isocitric acid [M-H]- 191.0191 9.8 [M-H]- ODBLHEXUDAPZAU-UHFFFAOYSA-N Isoleucine [M-H]- 130.0862 7.07 [M-H]- AGPKZVBTJJNPAG-WHFBIAKZSA-N Isomaltose B [M-H]- 341.1093 9.1 [M-H]- DLRVVLDZNNYCBX-RTPHMHGBSA-N Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside [M-H]- 593.1521 5.92 [M-H]- AGPKZVBTJJNPAG-UHFFFAOYNA-N Kynurenic acid [M-H]- 188.0347 6.09 [M-H]- HCZHHEIFKROPDY-UHFFFAOYSA-N L-.gamma.-Glutamyl-L-glutamic Acid [M-H]- 275.1032 9.36 [M-H]- OWQDWQKWSLFFFR-WDSKDSINSA-N Lactitol [M+Cl]- 343.1248 8.92 [M+Cl]- VQHSOMBJVWLPSR-JVCRWLNRSA-N Lactobionic acid [M-H]- 357.1042 9.67 [M-H]- JYTUSYBCFIZPBE-AMTLMPIISA-N Lactose B [M-H]- 341.1091 8.82 [M-H]- GUBGYTABKSRVRQ-QKKXKWKRSA-N Laricitrin [M-H]- 331.028 1.85 [M-H]- CFYMYCCYMJIYAB-UHFFFAOYSA-N Linoleic acid [M-H]- 279.2331 0.96 [M-H]- OYHQOLUKZRVURQ-HZJYTTRNSA-N Lipoic acid [M-H]- 205.0342 1.14 [M-H]- AGBQKNBQESQNJD-SSDOTTSWSA-N L-N.gamma.-Monomethylarginine [M-H]- 187.1194 9.11 [M-H]- NTNWOCRCBQPEKQ-YFKPBYRVSA-N Lysine [M-H]- 145.0973 9.49 [M-H]- KDXKERNSBIXSRK-YFKPBYRVSA-N Maleic acid [M-H]- 115.0025 1.67 [M-H]- VZCYOOQTPOCHFL-UPHRSURJSA-N Malic acid [M-H]- 133.0131 9.44 [M-H]- BJEPYKJPYRNKOW-UWTATZPHSA-N Malonic acid [M-H]- 103.0025 4.31 [M-H]- OFOBLEOULBTSOW-UHFFFAOYSA-N Maltotriose [M-H]- 503.1624 9.59 [M-H]- FYGDTMLNYKFZSV-DZOUCCHMSA-N Melezitose [M-H]- 503.1621 9.35 [M-H]- QWIZNVHXZXRPDR-WSCXOGSTSA-N Methioninesulfoxide [M-H]- 164.0378 8.43 [M-H]- QEFRNWWLZKMPFJ-YGVKFDHGSA-N Methyl-4-hydroxy-3-methoxybenzoate [M-H]- 181.0503 1 [M-H]- BVWTXUYLKBHMOX-UHFFFAOYSA-N Methylacetate [M-H]- 73.0282 3.95 [M-H]- KXKVLQRXCPHEJC-UHFFFAOYSA-N Methyl-beta-galactopyranoside [M-H]- 193.0711 5.19 [M-H]- HOVAGTYPODGVJG-VOQCIKJUSA-N Mucic acid [M-H]- 209.0299 10.26 [M-H]- DSLZVSRJTYRBFB-DUHBMQHGSA-N N,N-Dimethylarginine [M-H]- 201.1352 8.86 [M-H]- NWGZOALPWZDXNG-UHFFFAOYSA-N N,N-Dimethylglycine [M-H]- 102.0549 7.5 [M-H]- FFDGPVCHZBVARC-UHFFFAOYSA-N N-Acetylaspartic acid [M-H]- 174.04 8.38 [M-H]- OTCCIMWXFLJLIA-BYPYZUCNSA-N N-Acetylglutamic acid [M-H]- 188.06 7.63 [M-H]- RFMMMVDNIPUKGG-YFKPBYRVSA-N N-Acetylglycine [M-H]- 116.0341 7.28 [M-H]- OKJIRPAQVSHGFK-UHFFFAOYSA-N N-Acetylleucine [M-H]- 172.0972 7.64 [M-H]- WXNXCEHXYPACJF-ZETCQYMHSA-N N-Acetylmannosamine [M-H]- 220.0842 7.06 [M-H]- OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-Acetylneuraminic acid [M-H]- 308.099 9.17 [M-H]- SQVRNKJHWKZAKO-LUWBGTNYSA-N N-Acetylserine [M-H]- 146.047 7.63 [M-H]- JJIHLJJYMXLCOY-BYPYZUCNSA-N N-alpha-Acetyl-L-ornithine [M-H]- 173.0924 8.12 [M-H]- NHYZSWZDJSUGSF-CVLINWSISA-N N-epsilon-Acetyllysine [M-H]- 187.1082 7.95 [M-H]- DTERQYGMUDWYAZ-ZETCQYMHSA-N N-Formyl-L-methionine [M-H]- 176.0379 3.89 [M-H]- PYUSHNKNPOHWEZ-UHFFFAOYSA-N N-Methylalanine [M-H]- 102.0548 8.66 [M-H]- GDFAOVXKHJXLEI-VKHMYHEASA-N N-Methylserine [M-H]- 118.0498 8 [M-H]- PSFABYLDRXJYID-VKHMYHEASA-N O-Phosphocolamine [M-H]- 140.012 9.25 [M-H]- SUHOOTKUPISOBE-UHFFFAOYSA-N Ornithine [M-H]- 131.0815 9.54 [M-H]- AHLPHDHHMVZTML-BYPYZUCNSA-N Orotic acid [M-H]- 155.0067 7.29 [M-H]- PXQPEWDEAKTCGB-UHFFFAOYSA-N Oxaloacetic acid [M-H]- 130.9911 7.7 [M-H]- KHPXUQMNIQBQEV-UHFFFAOYSA-N Palmitic acid [M-H]- 255.233 0.96 [M-H]- IPCSVZSSVZVIGE-UHFFFAOYSA-N Pantothenic acid [M-H]- 218.1031 3.32 [M-H]- GHOKWGTUZJEAQD-ZETCQYMHSA-N Parabanic acid [M-H]- 112.9981 1.34 [M-H]- ZFLIKDUSUDBGCD-UHFFFAOYSA-N Phenylacetylglutamine [M-H]- 263.1038 5.87 [M-H]- JFLIEFSWGNOPJJ-JTQLQIEISA-N Phenylalanine [M-H]- 164.0702 6.77 [M-H]- COLNVLDHVKWLRT-QMMMGPOBSA-N Phenylphosphoric acid [M-H]- 173.0084 7.02 [M-H]- CMPQUABWPXYYSH-UHFFFAOYSA-N Phenylpyruvic acid [M+Cl]- 163.0416 1.24 [M+Cl]- BTNMPGBKDVTSJY-UHFFFAOYSA-N Phosphoenolpyruvic acid [M-H]- 166.9742 9.12 [M-H]- DTBNBXWJWCWCIK-UHFFFAOYSA-N Phosphoric acid [M-H]- 96.9588 9.9 [M-H]- NBIIXXVUZAFLBC-UHFFFAOYSA-N Propionic acid [M-H]- 73.0282 1.42 [M-H]- XBDQKXXYIPTUBI-UHFFFAOYSA-N Pseudouridine [M-H]- 243.0706 6.89 [M-H]- PTJWIQPHWPFNBW-GBNDHIKLSA-N Pyroglutamic acid [M-H]- 128.0342 8.66 [M-H]- ODHCTXKNWHHXJC-VKHMYHEASA-N Pyruvic acid [M-H]- 87.0075 5.14 [M-H]- LCTONWCANYUPML-UHFFFAOYSA-N Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside [M-H]- 609.1473 6.62 [M-H]- ROHFNLRQFUQHCH-UHFFFAOYNA-N rac-Glycerol 3-phosphoate [M-H]- 171.0056 8.85 [M-H]- KQNZDYYTLMIZCT-KQPMLPITSA-N Raffinose [M-H]- 503.1623 9.46 [M-H]- MUPFEKGTMRGPLJ-ZQSKZDJDSA-N Ribitol [M-H]- 151.0602 6.7 [M-H]- HEBKCHPVOIAQTA-ZXFHETKHSA-N Ribose-5-phosphate [M-H]- 229.0026 9.25 [M-H]- KTVPXOYAKDPRHY-AIHAYLRMSA-N Robinin [M-H]- 739.2109 6.78 [M-H]- PEFASEPMJYRQBW-HKWQTAEVSA-N S-(1,2-DICARBOXYETHYL)GLUTATHIONE [M-H]- 422.088 9.61 [M-H]- PWCIUOASSAHGHI-WPZUCAASSA-N Salicylic acid [M-H]- 137.0233 1.32 [M-H]- YGSDEFSMJLZEOE-UHFFFAOYSA-N Sarcosine [M-H]- 88.0325 7.77 [M-H]- FSYKKLYZXJSNPZ-UHFFFAOYSA-N Serine [M-H]- 104.0341 8.54 [M-H]- MTCFGRXMJLQNBG-REOHCLBHSA-N Shikimic acid [M-H]- 173.0518 7.65 [M-H]- JXOHGGNKMLTUBP-HSUXUTPPSA-N Sinapic acid [M-H]- 223.0626 1.29 [M-H]- PCMORTLOPMLEFB-ONEGZZNKSA-N Sinapoyl malate [M-H]- 339.0721 5.98 [M-H]- MTCFGRXMJLQNBG-UHFFFAOYNA-N Sorbitol [M-H]- 181.071 7.61 [M-H]- FBPFZTCFMRRESA-JGWLITMVSA-N Sorbose [M-H]- 179.0553 7.41 [M-H]- BJHIKXHVCXFQLS-OTWZMJIISA-N Succinic acid [M-H]- 117.0181 3.95 [M-H]- KDYFGRWQOYBRFD-UHFFFAOYSA-N Tagatose [M-H]- 179.0553 7.66 [M-H]- BJHIKXHVCXFQLS-PQLUHFTBSA-N Taurine [M-H]- 124.0142 7.65 [M-H]- XOAAWQZATWQOTB-UHFFFAOYSA-N Tryptophan [M-H]- 203.0816 6.75 [M-H]- QIVBCDIJIAJPQS-VIFPVBQESA-N UDP-xylose [M-H]- 535.0377 9.91 [M-H]- DQQDLYVHOTZLOR-OCIMBMBZSA-N Uridine [M-H]- 243.0622 4.78 [M-H]- DRTQHJPVMGBUCF-XVFCMESISA-N Uridine diphosphate galactose [M-H]- 565.0485 9.97 [M-H]- HSCJRCZFDFQWRP-ABVWGUQPSA-N Uridine-5-diphosphoacetylgalactosamine [M-H]- 606.0755 9.83 [M-H]- LFTYTUAZOPRMMI-NESSUJCYSA-N Vaccenic acid [M-H]- 281.2487 0.95 [M-H]- UWHZIFQPPBDJPM-FPLPWBNLSA-N Willardiine [M-H]- 198.0515 8.7 [M-H]- FACUYWPMDKTVFU-BYPYZUCNSA-N Xylitol [M-H]- 151.0602 5.87 [M-H]- HEBKCHPVOIAQTA-NGQZWQHPSA-N METABOLITES_END #END