#METABOLOMICS WORKBENCH DovileAnderson_20220118_215937 DATATRACK_ID:3042 STUDY_ID:ST002066 ANALYSIS_ID:AN003366 PROJECT_ID:PR001308 VERSION 1 CREATED_ON January 28, 2022, 12:34 am #PROJECT PR:PROJECT_TITLE Glutaminase inhibition impairs CD8 T cell activation in STK11/Lkb1 deficient PR:PROJECT_TITLE lung cancer PR:PROJECT_TYPE untargeted LCMS metabolomics of GM mice lung tumors upon treatment PR:PROJECT_SUMMARY The tumor microenvironment (TME) contains a rich source of nutrients that PR:PROJECT_SUMMARY sustain cell growth and ultimately facilitate tumor progression. The PR:PROJECT_SUMMARY availability of glucose and glutamine in the TME are essential for the PR:PROJECT_SUMMARY development and activation of effector T cells that exert anti-tumor function. PR:PROJECT_SUMMARY Recently, inhibition of glutaminase, the enzyme that hydrolyzes glutamine to PR:PROJECT_SUMMARY glutamate, has garnered interest as an approach to both decrease tumor PR:PROJECT_SUMMARY metabolism and growth, while increasing available glutamine in the TME for PR:PROJECT_SUMMARY effector T cells. Checkpoint blockade immunotherapy unleashes anti-tumor PR:PROJECT_SUMMARY effector capabilities of T cells, and although there are good responses in many PR:PROJECT_SUMMARY solid tumors, a significant proportion of patients respond poorly. In lung PR:PROJECT_SUMMARY adenocarcinoma, response to immunotherapy is reported to be impaired in PR:PROJECT_SUMMARY KRAS-mutant patients harboring concurrent KEAP1 and STK11/Lkb1 mutations. To PR:PROJECT_SUMMARY investigate the metabolism and immune microenvironment of KRAS-mutant lung PR:PROJECT_SUMMARY adenocarcinoma, we generated a series of murine models that reflect the KEAP1 PR:PROJECT_SUMMARY and STK11/Lkb1 mutational landscape seen in patients. Here we show increased PR:PROJECT_SUMMARY glutamate abundance in the Lkb1-deficient TME associated with CD8 T cell PR:PROJECT_SUMMARY activation in response to anti-PD1 checkpoint immunotherapy. Combination PR:PROJECT_SUMMARY treatment with the glutaminase inhibitor CB-839 inhibited clonal expansion and PR:PROJECT_SUMMARY cytotoxic activation of tumor-infiltrating CD8 T cells. Thus, CD8 T cells PR:PROJECT_SUMMARY exposed to checkpoint immunotherapy have a dependence on glutamine and reliance PR:PROJECT_SUMMARY on glutaminase activity and are negatively impacted by the glutaminase inhibitor PR:PROJECT_SUMMARY in this highly activated state. Therefore, we discern that the combination of PR:PROJECT_SUMMARY immunotherapy and glutaminase inhibition is not efficacious for CD8 T cell PR:PROJECT_SUMMARY activation in the tumor microenvironment. PR:INSTITUTE The Walter and Eliza Hall Institute of Medical Research PR:LABORATORY Kate Sutherland PR:LAST_NAME Best PR:FIRST_NAME Sarah PR:ADDRESS 1G, Royal Parade, Parkville VIC 3052 PR:EMAIL best@wehi.edu.au PR:PHONE +61-3-9345-2452 PR:PUBLICATIONS Glutaminase inhibition impairs CD8 T cell activation in STK11/Lkb1 deficient PR:PUBLICATIONS lung cancer PR:CONTRIBUTORS Sarah A. Best, Patrick M. Gubser, Shalini Sethumadhavan, Ariena Kersbergen, PR:CONTRIBUTORS Yashira L. Negrón Abril, Joshua Goldford, Katherine Sellers, Waruni Abeysekera, PR:CONTRIBUTORS Alexandra L. Garnham, Jackson A. McDonald, Clare E. Weeden, Dovile Anderson, PR:CONTRIBUTORS David Pirman, Thomas P. Roddy, Darren J. Creek, Axel Kallies, Gillian Kingsbury PR:CONTRIBUTORS and Kate D. Sutherland #STUDY ST:STUDY_TITLE Glutaminase inhibition impairs CD8 T cell activation in STK11/Lkb1 deficient ST:STUDY_TITLE lung cancer ST:STUDY_TYPE Biomedical research ST:STUDY_SUMMARY To characterize the impact of KRAS co-mutations KEAP1 and STK11/Lkb1 on the ST:STUDY_SUMMARY metabolic and immune microenvironment of lung adenocarcinoma in immune-intact ST:STUDY_SUMMARY models, we generated a cohort of genetically engineered mouse models (GEMMs) to ST:STUDY_SUMMARY reflect the diverse tumor suppressor landscape seen in patients. Mice carrying ST:STUDY_SUMMARY the KrasG12D allele (K)21 were crossed with Keap1flox/flox (KK)22 and/or ST:STUDY_SUMMARY Lkb1flox/flox (KKL, KL)23 mice and genetic recombination induced by intranasal ST:STUDY_SUMMARY inhalation of Ad5-CMV-Cre adenovirus. We interrogated the metabolites present in ST:STUDY_SUMMARY lung tumor nodules collected from cohorts of KK, KL and KKL mice. ST:INSTITUTE The Walter and Eliza Hall Institute of Medical Research ST:LABORATORY Kate Sutherland ST:LAST_NAME Sarah ST:FIRST_NAME Best ST:ADDRESS 1G, Royal Parade, Parkville VIC 3052, Australia ST:EMAIL best@wehi.edu.au ST:PHONE +61-3-9345-2452 ST:NUM_GROUPS 5 ST:TOTAL_SUBJECTS 25 ST:NUM_MALES 17 ST:NUM_FEMALES 8 ST:STUDY_COMMENTS L lobe of mice lung ST:PUBLICATIONS Glutaminase inhibition impairs CD8 T cell activation in STK11/Lkb1 deficient ST:PUBLICATIONS lung cancer #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57Bl/6 GEMMs SU:AGE_OR_AGE_RANGE Mutants: K: 90 days, KK: 60 days, KL and KKL: 40 days post Ad5-CMV-Cre SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Blank_1 treatment:Extraction blank RAW_FILE_NAME=Blank_1 SUBJECT_SAMPLE_FACTORS - Blank_2 treatment:Extraction blank RAW_FILE_NAME=Blank_2 SUBJECT_SAMPLE_FACTORS - Blank_3 treatment:Extraction blank RAW_FILE_NAME=Blank_3 SUBJECT_SAMPLE_FACTORS - Blank_4 treatment:Extraction blank RAW_FILE_NAME=Blank_4 SUBJECT_SAMPLE_FACTORS - K_1 treatment:Kras RAW_FILE_NAME=K_1 SUBJECT_SAMPLE_FACTORS - K_2 treatment:Kras RAW_FILE_NAME=K_2 SUBJECT_SAMPLE_FACTORS - K_3 treatment:Kras RAW_FILE_NAME=K_3 SUBJECT_SAMPLE_FACTORS - K_4 treatment:Kras RAW_FILE_NAME=K_4 SUBJECT_SAMPLE_FACTORS - K_5 treatment:Kras RAW_FILE_NAME=K_5 SUBJECT_SAMPLE_FACTORS - KK_1 treatment:YFP(WT)/Kras/Keap1/p53(WT) RAW_FILE_NAME=KK_1 SUBJECT_SAMPLE_FACTORS - KK_2 treatment:Kras/Keap1 RAW_FILE_NAME=KK_2 SUBJECT_SAMPLE_FACTORS - KK_3 treatment:Kras/Keap1 RAW_FILE_NAME=KK_3 SUBJECT_SAMPLE_FACTORS - KK_4 treatment:Kras/Keap1 RAW_FILE_NAME=KK_4 SUBJECT_SAMPLE_FACTORS - KK_5 treatment:Kras/Keap1 RAW_FILE_NAME=KK_5 SUBJECT_SAMPLE_FACTORS - KKL_1 treatment:Kras/Keap1/Lkb1 RAW_FILE_NAME=KKL_1 SUBJECT_SAMPLE_FACTORS - KKL_3 treatment:Kras/Keap1/Lkb1 RAW_FILE_NAME=KKL_3 SUBJECT_SAMPLE_FACTORS - KKL_4 treatment:Kras/Keap1/Lkb1 RAW_FILE_NAME=KKL_4 SUBJECT_SAMPLE_FACTORS - KKL_5 treatment:Kras/Keap1/Lkb1 RAW_FILE_NAME=KKL_5 SUBJECT_SAMPLE_FACTORS - KL_1 treatment:Kras/Lkb1 RAW_FILE_NAME=KL_1 SUBJECT_SAMPLE_FACTORS - KL_2 treatment:Kras/Lkb1 RAW_FILE_NAME=KL_2 SUBJECT_SAMPLE_FACTORS - KL_3 treatment:Kras/Lkb1 RAW_FILE_NAME=KL_3 SUBJECT_SAMPLE_FACTORS - KL_4 treatment:Kras/Lkb1 RAW_FILE_NAME=KL_4 SUBJECT_SAMPLE_FACTORS - KL_5 treatment:Kras/Lkb1 RAW_FILE_NAME=KL_5 SUBJECT_SAMPLE_FACTORS - KP_1 treatment:YFP(WT)/Kras/Keap1(WT)/p53 RAW_FILE_NAME=KP_1 SUBJECT_SAMPLE_FACTORS - KP_2 treatment:Kras/p53 RAW_FILE_NAME=KP_2 SUBJECT_SAMPLE_FACTORS - KP_3 treatment:Kras/p53 RAW_FILE_NAME=KP_3 SUBJECT_SAMPLE_FACTORS - KP_4 treatment:Kras/p53 RAW_FILE_NAME=KP_4 SUBJECT_SAMPLE_FACTORS - QC_1 treatment:QC RAW_FILE_NAME=QC_1 SUBJECT_SAMPLE_FACTORS - QC_2 treatment:QC RAW_FILE_NAME=QC_2 SUBJECT_SAMPLE_FACTORS - QC_3 treatment:QC RAW_FILE_NAME=QC_3 SUBJECT_SAMPLE_FACTORS - QC_4 treatment:QC RAW_FILE_NAME=QC_4 #COLLECTION CO:COLLECTION_SUMMARY At defined timepoints (K: 90 days, KK: 60 days, KL and KKL: 40 days post CO:COLLECTION_SUMMARY Ad5-CMV-Cre), mice were sacrificed by cardiac puncture and lungs and plasma CO:COLLECTION_SUMMARY harvested for downstream analysis. CO:SAMPLE_TYPE Lung CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mice were genotyped using primers outlined in the Key Resources Table. TR:TREATMENT_SUMMARY Seven-to-eight-week old conditional mice were intranasally (i.n) infected with TR:TREATMENT_SUMMARY 20 ul of 1x1010 PFU/ml Ad5-CMV-Cre virus (University of Iowa Gene Transfer Core TR:TREATMENT_SUMMARY Facility) according to standard procedures62. For anti-PD1 survival study, 20 TR:TREATMENT_SUMMARY days following Ad5-CMV-Cre, KL and KKL mice were randomly assigned to anti-PD1 TR:TREATMENT_SUMMARY or isotype control antibody (200 g RMP1-14 or Rat IgG2a; BioXCell) treatment TR:TREATMENT_SUMMARY arms (n = 6/arm). Each cycle (every 20 days) consisted of intra-peritoneal TR:TREATMENT_SUMMARY injection (200 l into left and right flank) three times over 6 days (day 0, TR:TREATMENT_SUMMARY 3, 6). Mice were collected at ethical endpoint for Kaplan Meier survival TR:TREATMENT_SUMMARY analysis. For combination anti-PD1/CB-839 study, 20 days following Ad5-CMV-Cre, TR:TREATMENT_SUMMARY KL mice were randomly assigned to vehicle/isotype, vehicle/anti-PD1, TR:TREATMENT_SUMMARY CB-839/isotype or CB-839/anti-PD1 treatment arms (study 1: n = 6/arm; study 2: n TR:TREATMENT_SUMMARY = 4/arm). On day 20, mice received one cycle of anti-PD1 or isotype control (as TR:TREATMENT_SUMMARY above) and 200 mg/kg CB-839 (2 % w/v CB-839; BLDpharm, in vehicle) or vehicle TR:TREATMENT_SUMMARY (20 % Solutol HS15 / 20 % SB-β-CD (Captisol) / 50 mM phosphate buffer, pH 7.4) TR:TREATMENT_SUMMARY twice daily by oral gavage until collection on day 29, when mice were collected TR:TREATMENT_SUMMARY 12 hours following the final dose. At harvest, mice were sacrificed by cardiac TR:TREATMENT_SUMMARY bleed and the left lung lobe was weighed and processed for flow cytometry with TR:TREATMENT_SUMMARY spleens, while right lung lobes were inflated with 4 % paraformaldehyde and TR:TREATMENT_SUMMARY processed for histology. TR:TREATMENT_COMPOUND 200 ug RMP1-14 or Rat IgG2a; Combination treatments: vehicle/isotype, TR:TREATMENT_COMPOUND vehicle/anti-PD1, CB-839/isotype or CB-839/anti-PD1 treatment arms TR:TREATMENT_ROUTE by oral gavage TR:TREATMENT_DOSE multiple dose 200 ug. Combination treatments: 200 mg/kg CB-839 (2 % w/v CB-839; TR:TREATMENT_DOSE BLDpharm, in vehicle) or vehicle (20 % Solutol HS15 / 20 % SB-β-CD (Captisol) / TR:TREATMENT_DOSE 50 mM phosphate buffer, pH 7.4) twice daily by oral gavage until collection on TR:TREATMENT_DOSE day 29, #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Tumor tissue was flash frozen and crushed using a mortar and pestle in liquid SP:SAMPLEPREP_SUMMARY nitrogen. To the Eppendorf tubes 150 µL of cold 80 % acetonitrile was added and SP:SAMPLEPREP_SUMMARY vortexed quickly. The suspension was transferred to a fresh Eppendorf tube. SP:SAMPLEPREP_SUMMARY Another 150 µL portion of extraction solvent was added to the tubes, vortexed SP:SAMPLEPREP_SUMMARY and the suspension combined with the first portion. To the combined extraction SP:SAMPLEPREP_SUMMARY mixture 75 µL of CHCl3 was added and samples were mixed for 1 h in a cool room SP:SAMPLEPREP_SUMMARY to ensure complete extraction. The samples were centrifuged at 4 °C at 14.8 g SP:SAMPLEPREP_SUMMARY for 10 min, supernatant transferred to new tubes and evaporated at 20 °C under SP:SAMPLEPREP_SUMMARY a stream of nitrogen. BSA assay was performed on the protein pellet by SP:SAMPLEPREP_SUMMARY dissolving all protein in equal volume of detergent solution (4 % v/v SDS in SP:SAMPLEPREP_SUMMARY water). Dried samples were resolubilized in appropriate volume of CHCl3 : MeOH : SP:SAMPLEPREP_SUMMARY H2O (1 : 3 :1, v/v) mixture based on measured protein content, shaken for 15 min SP:SAMPLEPREP_SUMMARY at room temperature, centrifuged at 4 °C at 14.8 g for 10 min. 100 µL of the SP:SAMPLEPREP_SUMMARY supernatant was transferred to LCMS vials. 10 µL injected for metabolomics SP:SAMPLEPREP_SUMMARY analysis. SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY LCMS data was acquired on Q-Exactive Orbitrap mass spectrometer (Thermo Fisher) CH:CHROMATOGRAPHY_SUMMARY coupled with high-performance liquid chromatography (HPLC) system Dionex CH:CHROMATOGRAPHY_SUMMARY Ultimate® 3000 RS (Thermo Fisher). Chromatographic separation was performed on CH:CHROMATOGRAPHY_SUMMARY a ZIC-pHILIC column (5 µm, polymeric, 150 × 4.6 mm, SeQuant®, Merck). The CH:CHROMATOGRAPHY_SUMMARY mobile phase (A) was 20 mM ammonium carbonate and (B) acetonitrile. The gradient CH:CHROMATOGRAPHY_SUMMARY program started at 80% B and was reduced to 50% B over 15 min, then reduced from CH:CHROMATOGRAPHY_SUMMARY 50% B to 5% B over 3 min, followed by wash with 5% B for another 3 min, and CH:CHROMATOGRAPHY_SUMMARY finally 8 min re-equilibration with 80% B. The flow rate was 0.3 mL/min and CH:CHROMATOGRAPHY_SUMMARY column compartment temperature was 40ºC. The total run time was 32 min with an CH:CHROMATOGRAPHY_SUMMARY injection sample volume of 10 µL. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME SeQuant ZIC-pHILIC (150 x 4.2 mm, 5 um) CH:FLOW_GRADIENT 0 min - 80%B, 15 min - 50%B, 18 min - 5%B, 21 min - 5%B, 24 min - 80%B, 32 min - CH:FLOW_GRADIENT 80%B CH:FLOW_RATE 0.3 ml/min CH:COLUMN_TEMPERATURE 25 C CH:METHODS_FILENAME Metabolomics_pHILIC_Parkville_v1.meth CH:SOLVENT_A 20 mM ammonium formate CH:SOLVENT_B acetonitrile CH:COLUMN_PRESSURE 60 bar at starting conditions CH:INJECTION_TEMPERATURE 4 C CH:INTERNAL_STANDARD CAPS, CHAPS, PIPES CH:SAMPLE_INJECTION 10 uL CH:ANALYTICAL_TIME 32 min CH:CAPILLARY_VOLTAGE 3.5 kV CH:OVEN_TEMPERATURE 25 C CH:WASHING_BUFFER syringe wash 50% IPA CH:WEAK_WASH_SOLVENT_NAME 10% MeOH CH:STRONG_WASH_SOLVENT_NAME 10% MeOH CH:SAMPLE_LOOP_SIZE 25 uL CH:SAMPLE_SYRINGE_SIZE 25 uL #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Monash Proteomics and Metabolomics Facility AN:OPERATOR_NAME Dovile Anderson AN:DETECTOR_TYPE Full scan AN:SOFTWARE_VERSION XCalibur AN:ACQUISITION_DATE 25/07/2019 AN:ANALYSIS_PROTOCOL_FILE PQMS3-MBPF-WIN-0501 LCMS data acquisition for untargeted metabolomics AN:ANALYSIS_PROTOCOL_FILE analysis.pdf AN:ACQUISITION_PARAMETERS_FILE Metabolomics_pHILIC_Parkville_v1.pdf AN:DATA_FORMAT .RAW #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Mass spectrometer operated in full scan mode with positive and negative polarity MS:MS_COMMENTS switching at 35000 resolution at 200 m/z with detection range of 85 to 1, 275 MS:MS_COMMENTS m/z in full scan mode. Electro-spray ionization source (HESI) was set to 3.5 kV MS:MS_COMMENTS voltage for positive mode and 4.0 kV for negative mode, sheath gas was set to 50 MS:MS_COMMENTS and aux gas to 20 arbitrary units, capillary temperature 300 °C, probe heater MS:MS_COMMENTS temperature 120 °C. MS:CAPILLARY_TEMPERATURE 300 C MS:CAPILLARY_VOLTAGE 3.5 kV MS:COLLISION_ENERGY NA MS:COLLISION_GAS NA MS:ION_SOURCE_TEMPERATURE 120 C MS:MASS_ACCURACY 1-2 ppm MS:AUTOMATIC_GAIN_CONTROL 1e6 MS:DATAFORMAT profile #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples Blank_1 Blank_2 Blank_3 Blank_4 K_1 K_2 K_3 K_4 K_5 KK_1 KK_2 KK_3 KK_4 KK_5 KKL_1 KKL_3 KKL_4 KKL_5 KL_1 KL_2 KL_3 KL_4 KL_5 KP_1 KP_2 KP_3 KP_4 QC_1 QC_2 QC_3 QC_4 Factors treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Extraction blank treatment:Kras treatment:Kras treatment:Kras treatment:Kras treatment:Kras treatment:YFP(WT)/Kras/Keap1/p53(WT) treatment:Kras/Keap1 treatment:Kras/Keap1 treatment:Kras/Keap1 treatment:Kras/Keap1 treatment:Kras/Keap1/Lkb1 treatment:Kras/Keap1/Lkb1 treatment:Kras/Keap1/Lkb1 treatment:Kras/Keap1/Lkb1 treatment:Kras/Lkb1 treatment:Kras/Lkb1 treatment:Kras/Lkb1 treatment:Kras/Lkb1 treatment:Kras/Lkb1 treatment:YFP(WT)/Kras/Keap1(WT)/p53 treatment:Kras/p53 treatment:Kras/p53 treatment:Kras/p53 treatment:QC treatment:QC treatment:QC treatment:QC Zoapatanol 0 0 0 0 2423116.25 3436709.75 3187408.5 2153975.25 1847983.75 541256.375 439350.4688 873616.5625 1960557.5 652226.9375 2256310 1312891.625 5197126.5 2483672.75 4688743.5 3690273.25 644680.3125 2718661.5 3513445.5 1211965.125 1093112 0 4633119 3504260.5 2359209 2464766.5 3165616.75 Xylobiose 0 0 0 0 68389.38281 67165.125 95219.25 78521.96094 121206.8203 74928.19531 109301.0938 115159.5078 134630.0313 60297.63672 72764.21875 21221.53516 103821.7266 63034.625 90774.28125 90177.21094 58407.29688 97933.08594 119178.4922 68048.75781 115207.2266 0 134972.2813 109128.875 104535.4844 102448.3984 93240.07813 Vomifoliol 12164.22266 84134.5625 102173.9609 105593.125 134594.0781 200643.5 177239.75 71623.88281 679458.875 137764.8438 139240.5469 84391.14844 113658.8984 98501.38281 0 216875.75 452700.125 184834.2344 0 456255.9063 0 0 126167.5156 90926.88281 64888.09375 261393.75 541393.3125 201596.9844 249710.7969 148708.7969 174453.875 Valerylglycine 18964.375 94367.125 89196.67188 108405.0469 1371193 1502405.25 588541.6875 1426033.75 937922.125 292043.9375 293921.4688 496247.125 512731.3438 606342.6875 792620.625 1742488.125 1700022 1185882.375 2087864.25 1764252.75 459125.0938 801722.1875 535287.625 450467.75 866849.625 1112043.125 982874.75 0 1028186.188 1073518 1199651.5 Urethane 3296.276367 29586.32227 29465.92383 27569.58398 114165.4922 107735.7656 155769.6406 202090.9531 185075.7969 112876.0703 183120.8594 123399.8125 93968.99219 104104.9609 192582.0156 143429.4844 153032 228286.0156 172539.0938 247344 121717.9219 218424.3125 327348.2813 152855.2344 116363.3203 90527.13281 92307.875 191554.0625 145475.1094 133811.7656 168100.2344 Urea-1-carboxylate 30680.12109 358702.3438 326542.5625 310766.3125 1742427 1493456.5 2061279.875 2904946 1469300.625 1065358.125 1500565.375 1277208.25 1349222.75 983906 1545035.25 1560986.625 1829811.625 1156346.25 2108740.75 2332009.5 1361521.125 948709 1075350.125 1256907.25 1779939.125 1401082.25 1237722.625 1885488.5 1698992.125 1516624.625 1679554.875 Urate 0 295459.0938 345415.7813 366482.375 34140792 13574488 32119730 15270570 19037848 24109420 30276386 15438958 15567433 14503066 25237850 33165954 16111794 10261247 21456276 13481263 17111102 23793788 13074426 19729004 13146454 17721554 7452651 13906543 20193602 20041170 20877192 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine 0 0 0 0 1881703.125 2043428 2372772.5 5515153 1786639.75 1175481.875 1551387.625 1578614.125 1959298.25 1422501 2352729.5 1524781.375 1676638 1381503.875 1628057.25 1588336 2671752 1968495.125 1894542.25 1817228.625 1989752.25 1433067.25 917367.9375 2386506.25 1517181 1899665.5 1717653.25 UDP-D-xylose 0 0 0 0 154395.3594 156458.7813 324943.7813 158407.4844 298118.0938 289583.9063 292110.9375 164705 202768.5625 192365.2188 306062.4375 201504.1406 93146.78125 151216.8125 178166.7813 152598.4063 225210.8125 210073.4844 258698.0625 343215.1563 268897.625 172913.9375 115330.4453 156989.5469 282252.9688 284356.6563 226439.5313 Tuberonic acid glucoside 0 0 0 0 0 126057.0938 242664.0781 281255.75 141362.9375 69203.33594 0 0 83824.10938 87145.75 69976.92188 136815.2813 81110.6875 115885.5313 93848.07813 133685.8438 302115.5313 156779.5156 208797.0625 108002.0625 0 113663.5938 53364.17188 183598.6094 219238.25 203468.8281 184703.0938 Tributyrin 40687.02344 751620.5625 821846.6875 1050225.75 919734.4375 1171473.75 693671 554843.1875 2809648.25 655248.0625 492644.7813 453794.8438 711348.625 861409.125 1909555.125 1839967.25 1123932.25 2159046.75 657145.9375 2375437.25 1446155.25 237457.0469 1319249.625 2263944.5 1480626.875 1444994.375 5986131 1235068.125 728387 918954.75 1033665.125 trans-Aconitate 10683.41016 0 0 0 185891.5156 200721.3906 490935.2188 100043.5156 201458.4375 40677.33594 45197.86719 35653.74609 76823.98438 48887.32031 154007.5938 190459.3438 287544.9688 49977.14453 546687.9375 265430.5938 215974.7344 159918.0938 140677.0625 191142.1406 165842.0313 297593.625 190521.1406 551012.625 995901.5 1001877.25 187164.5625 THTC 0 0 0 0 151071.8125 149979.125 268094.9063 180176.7344 245417.6094 259281.5313 310486.1563 196148.1094 169554.8594 149688.3594 489572.8125 285194.0313 187427.9219 111098.2734 318824.8125 177179.125 407938.7813 402970.625 405249.5625 194761.375 201697.3281 123926.6563 148925.9219 710094.25 194309.9063 214995.2813 211822.2656 Thiophanate-methyl 0 0 0 0 86224.98438 147250.8906 208594.9844 120892.9063 203328.4531 140698.0469 107870.0703 123859.9063 36156.19141 133658.2188 104380.2578 137638.1406 89106.07031 195239.1875 136079.9063 235731.2344 218806 164506.5469 187459.3281 140439.4531 225615.7188 172419.3906 124442.0391 0 113421.1953 50801.88281 166881.0938 TG(51:8) 0 0 0 0 202612.2344 190712.3125 320101.5938 110552.9609 330648.0938 125499.2266 161535.7969 148484.5 171412.75 114794.2031 120307.0313 190891.6875 181595.2969 104350.2578 85370.8125 141711.3438 174237.125 110969.6016 123294.5313 165323.1875 239016.8906 177063.2344 72928.82813 225906.75 118638.2891 136081.8906 116537.8984 Tetradecanoic acid 103721.1406 15980231 17832226 18900106 33712288 32952782 48518080 22932618 44983816 25179166 25711996 20646468 25831844 19528252 32703504 35212516 29190246 37112192 53891856 52411112 47930764 36840472 35110232 38432964 26761378 36655972 57961520 62753352 32554040 33021800 34164740 Tetracosatetraenoicacidn-6 0 0 0 0 898266.1875 882783.1875 1132081.25 1917022.875 1640416.875 867051.25 1010570.5 996304.75 745870.75 739405.125 1313792.75 691036.125 708232.625 1033555.063 1642854.25 1227924 1711627.375 1882779.5 2072224.875 1908235.75 1360933 1080139.25 557500.625 2021588.875 1004464.188 938929.75 1088513.375 Tetracosanoic acid 5661.822266 731890.5625 982148.1875 1007797.313 2409616.25 2148659.25 3702165.5 1230353.625 3184418.75 2862853 2216234.75 1786679 1858955.25 1744005.375 2435246.25 2111835.5 2147022.75 1756761.875 2352918.75 3268372.5 2826158.75 2684375.75 3105857.5 2168720.5 2367724 2485553.25 2295604.25 5830434.5 2679534.25 2893584.5 2664847.5 Tauropine 0 0 0 0 193568.6719 138990.2031 160753 211297.5156 79278.32813 91724.05469 63020.15234 67838.67188 332601.2188 179035.4844 200545.5625 94671.66406 71532.125 263175.7188 48510.54688 58734.9375 153703.4531 73795.92969 253970.6875 106520.0469 149614.4844 143608.8906 41616.12109 64286.20313 144764.8438 152522.3438 145475.5156 Taurohyocholate 0 0 0 0 71229.125 167261.6563 75942272 7670232 564404.8125 182518016 205588192 130504912 200296.1719 98912.89844 1689584.5 0 0 403237.4688 618827.125 9316537 88455040 227069.7969 410151.5 640890.25 0 0 388181.0313 796437.625 377287.5625 11845181 29054814 Taurodeoxycholate 0 0 0 0 0 0 2014780.75 607853.1875 0 18587148 20991356 8901870 0 0 279573.6563 0 0 0 1398210.875 6891905 0 154027.6406 248430.8906 0 0 0 0 4268971.5 3125425 3315133.5 3542371.5 Taurocyamine 0 0 0 0 74772.72656 60864.91797 48308.875 21721.85547 95805.85156 104170.9141 132147.0156 27969.96484 121929.1484 90411.25 307853.8438 88925.15625 98601.79688 65329.20703 106040.0234 101323.1875 221159.2031 246707.9375 242063.4219 66714.10938 29501.78125 25072.85352 86372.64063 133685.9688 123881.4219 128565.2656 99509.11719 Sulfoacetaldehyde 0 7573.424805 7442.041504 7550.157715 87432.73438 790347.5 59269.03906 79418.96875 132224.7813 23579.23633 29143.87305 42892.82031 125218.6953 46495.49219 67430.94531 254215.4063 268550.625 86374.44531 57828.79297 289395.2188 87645.60156 47981.75781 101150.5 37784.11328 22689.68945 127599.9063 177161.6719 0 128781.9375 116648.6641 112705.6328 Succinate 39721.8125 366202.5 381388.9375 434622.7813 1338524.25 9048873 17329080 5861105.5 13564062 12948764 3072384.5 8149168 1964095 3425766.25 7224665 9202817 2261384.25 9456276 18732164 7501670 26680826 7442863.5 8955830 23191900 14357285 15783832 9160079 10533196 11724194 11215431 10782446 S-sulfanylglutathione 0 0 0 0 99140.78906 100311.4063 138876.3438 136195.1563 218468.3906 120461.6328 92845.54688 131433.9375 146568.4375 150421.0625 207680.2813 220636.3906 125557.6875 82793.67969 113417.2109 157261.3594 122392.2266 157769.5781 215334.0781 117135.6953 141018.6406 86116.27344 68681.17188 118194.8281 88632.97656 132908.6875 133841.5469 S-Succinylglutathione 0 0 0 0 387391.2813 622383.4375 1368914.875 493851.3125 1281650.25 1979381.25 835938.3125 935787.3125 295305.6563 1116482.125 554382.8125 77839.21875 209677.7188 1184160.625 816009.5625 885646 724616.5 532803.375 671909.625 802383.0625 578263.8125 862454.375 333509.875 0 841622.8125 786351.5625 773233.875 sn-Glycerol 3-phosphate 0 141643.6719 167542.0469 146307.4688 4211624.5 16538942 23691134 13371110 23102656 15550495 9028860 10692150 9336567 14002158 12817790 11268557 7571677 11565911 14027324 12794303 23595482 14977635 19269664 22516308 14938817 18064428 11288154 13854743 15313320 15797622 15517320 sn-glycero-3-Phosphocholine 0 39174.89453 45382.60938 49631.91797 1192190.125 4403352.5 6737715 3914999.5 6650383 4247013 2558828 3025667.25 2573227.75 4311270 3405879.25 3084159 2091145.875 3552556.25 3934092.5 3534861.5 6526474.5 4400416 5696126 6108374 4123024.75 5291078 3305748 3594031 3848116 4244428 4696962.5 S-Inosyl-L-homocysteine 0 0 0 0 104584.4063 39812.50781 38231.98047 61680.48438 35992.71875 36147.79688 76415.39844 43720.12109 105339.8438 61365.35547 45479.90625 46614.1875 58379.32422 69012.13281 39186.01563 29597.61133 46454.12891 34725.03906 46994.82813 25516.99023 29088.92188 96577.85938 37297.87109 0 49315.89844 67747.625 61765.15625 S-Adenosyl-L-methionine 0 0 0 0 92602.26563 85382.875 148243.8594 111029.9063 218357.5313 111995.0625 144399.4688 98539.53125 104152.3359 73945.75 129317.9844 159042.7813 76658.89844 81174.67188 150836.2344 99653.25781 123842.4766 127598.9688 162593.2656 141468.4375 281514.125 109675.2656 60741.16797 183874.8438 143298.1094 148406.1563 117672.1563 S-Adenosyl-L-homocysteine 0 0 0 0 1666081.375 1010208.625 1656598.375 648540.5625 1166922.75 1419418.75 1468724.625 1134087.625 1167328.125 896632.5 1227576.375 1193482.375 1481105 779639.9375 937233 665291.625 905327.125 864684.75 918626.125 969738.75 1284792.875 697659.8125 537293.125 712287.6875 1111761 1160606 1145667.75 S-(3-oxo-3-carboxy-n-propyl)cysteine 0 0 0 0 66471.23438 35327.55078 116777.1484 118960.2422 297206.6563 56520.51172 86924.5 139702.9219 127491.9375 106603.6719 105625.9141 92602.92969 39537.37109 36333.52344 169709.8594 45521.34375 32068.59375 118476.3203 98691.78125 36297.99609 40674.18359 32791.65234 0 114351.5781 182833.5 218511.625 241822.375 Retinol 0 133285.375 158762.9375 165891.7969 1204775.375 1311453.125 1513099.5 1227125.25 802502.9375 1423624.75 2336224.25 2099906.25 1635641.375 1408080 1186747.125 2245661.25 1470705 863000.3125 1218678.75 439835.4063 1736096.625 935852.875 624103.5 854914.25 815166.875 3401140.5 434217.75 2383278 827873.875 1195960.75 1371956.25 Raffinose 0 30043.98438 23806.04492 27696.57617 1181226.875 1089351.5 1687439.75 820329.75 3486968.5 1047597.75 1812370.375 2094689 1891225.125 810460.875 564702.75 722949.5625 740938.0625 1398759.875 1159191.875 1988755 1901465.375 2021227.125 2573558.25 1567269.25 5697557 158702.1875 170142.3125 1657142.625 2022047.375 2002358.875 1797346.875 Pyruvate oxime 3347.775635 21612.26953 21323.375 21976.30469 50947.88672 243064.1875 46057.35156 30827.73633 47825.96875 27165.8457 39488.35547 28329.50977 65733.64063 44539.91406 38690.53125 125636.0078 99279.35938 61549.95313 57488.52344 126383.5547 18709.69531 15065.32031 28296.625 49994.16016 30863.29102 52954.60156 116304.7656 37236.18359 48372.57031 49737.48047 57683.78125 Pyruvate 14702.92773 18199.84766 17503.25 16488.19531 214807 200086.0313 358155.375 184002.25 523062.5313 236049.1563 198846.9844 136717.9375 209716.8906 161382.0625 307586.375 227307.9063 223945.5625 275518.6875 289375 275676.3438 446148.9375 503917.6875 428272 427719.0313 600278.375 272888.6563 187490.7031 241458.6094 320459.1563 330764.875 312221.9063 Psychosine 0 135485.6406 143760.9375 168073.4844 1156057.375 794452.1875 1422361 412294.4063 2061499.125 1110805 780677.625 478251.125 574034.1875 737383.9375 571253.875 674940.5 669869.75 538220.0625 704585.1875 688328.8125 1270989.25 1125074.25 1036868.938 1398116.125 703412.5 1101588.875 748321.6875 2095736.875 700845 820858.0625 905978.875 Pseudouridine 0 9113.680664 7457.598633 14704.58887 701614.5625 640852 734248.4375 847871.375 537263 489998.0938 575579.5 451371.0625 491746.2813 524623.1875 643937.25 524438.0625 516273.5 548165.125 787290 621563 784451.5625 751809.6875 647731.6875 422297.125 459067.5625 407717.125 490207.4375 385670.9375 565124.0625 622104.6875 547726.875 PS(O-34:1) 9292.277344 28543.16211 25155.15039 38270.68359 826470.375 722776.6875 1040594.438 565749.75 443703.375 693084.4375 805693.4375 963158.6875 737007.6875 613916.25 1144379.875 984856.9375 775860.9375 691595.0625 2028725.625 1001305.563 982673.4375 1187709.5 1076257.875 401520.1563 354242 777268.6875 461262.9375 748496.9375 805855.125 953247.5625 960639.4375 PS(O-34:0) 0 1006853.875 959474.875 1081607.5 22793708 12771138 27839308 16767735 13885602 24654516 25669294 29023428 24911764 21095724 28503118 27043582 24259402 28046260 29806534 25915376 27606812 25653550 19589346 15080235 13417434 25507636 17129646 12126542 22883042 24514538 24916230 PS(40:4) 0 0 0 0 8166143 9264973 6474884 7097578 3784244.25 7317496 7647884.5 7265616.5 7938973.5 5947564.5 7390251.5 7103338.5 8168892.5 6003435.5 4248329 3573038.5 5814663.5 6024069.5 5848505 3675244.25 3517267.5 5544923 5815103.5 12674493 6426598.5 5980041.5 2394957.75 PS(39:4) 0 24842.2168 22425.64063 19780.63281 4038339.25 3358822.25 3129664.5 2120091.75 3999021 3066977.5 2690419.75 2166317 3519799.25 2819632 2469886.75 3417986.5 4103239 3204155 2666218.75 3725313 3397877.25 2315764.25 2346507.25 2368171 2291612 3678608.25 3162841.75 4452274 2770648 2816512.5 3006644.5 PS(18:0) 0 0 0 0 1102873.5 1248039 1056468 1064261.125 2258473.25 708502.3125 536021.375 814038.0625 828819.625 762867.0625 1255031.625 1420901.625 1731010.125 957571.1875 2071302.375 996313.9375 1974549.375 1404605.875 1767570.75 1581267.25 1872325.75 1561216.75 2017572.125 0 1236072.5 1345061.5 1350609.625 p-Phenolsulfonic acid 0 0 0 0 683824.4375 749351.5625 1619773.75 372207.5938 332596.4063 827737.125 1000752.438 317638.5938 776974.9375 649274.6875 533253.3125 374396.9688 546103.125 410147.0938 647636.6875 580070.0625 345766.25 365844.875 332559.5 223023.3906 273305.6875 201726.1719 581912.5625 1154277 594333.4375 592626.25 618691.5625 PIP(38:4) 0 22004.43555 37366.41016 16508.04883 885842 742038.5 1140166 562235.125 716704.5 756101.5625 1288387.625 539841.3125 1184105.5 1054630.375 1171874.75 797946.4375 1411909.125 273177.4063 191866.3906 282983.1563 355862.6875 277468.7813 982582.375 312030.3125 308017 365651.4375 78760.28906 1510903.625 796695.5 761423.625 591060.5 PI(38:5) 0 0 0 0 5516373 5190120.5 6444025.5 5992361.5 6059975 5747822 7319569 6300119.5 6142629.5 4756183.5 8070511 8051630.5 5674797.5 5238520.5 12734928 6571434 7720831 8988716 9105268 5510159 6876422 3934997.25 2649882.75 14143013 6599727 6971961.5 5165423.5 PI(36:4) 0 79653.07813 77539.05469 141621.7031 7401501 7113606 10759373 6548832 16374021 14480446 13345978 12078347 12556204 10035001 14571262 13119496 7366616.5 8516222 13384672 9047054 9940744 10998908 10219439 10487271 15911327 6565968 3827278.5 23511150 5182918 10395723 12419418 PI(36:2) 0 40806.19922 36250.77344 74035.78906 2183564.25 2419373.5 2341587.25 3074107.25 5516096 2402709.25 1923033.75 2199362 1930923.25 1784217.875 3957507.25 4429595 3600561.25 3569011.25 5971771.5 5349883.5 6056010 8165014 7718034 6807481 8704574 2061852.25 1394725.875 9244819 4395991 4047021.5 959889.625 PI(34:2) 0 0 0 0 3369676 3444216.25 3765200.75 2096925.75 5609713 5104386.5 2896692.75 3276191.25 3407816.5 2968904 5959296.5 5792335 4721759.5 4844737.5 8588441 4876713 5612309.5 6410407.5 4911206 6604200 7544877 3698827.25 1767100 9950513 4554790 4675599 5476912.5 Phosphoenolpyruvate 6079.37207 0 0 0 91959.00781 18532.0957 116357.1641 10275.33398 63131.92188 82177.01563 20501.97461 16469.375 28019.08008 35166.96875 181943 39655.57422 473072.9375 24566.57813 38381.80469 40837.66797 0 24372.67578 23824.3125 38321.30078 0 0 60606.5 57470.98047 337190.4375 357933.1875 69316.74219 Phenylpyruvate 6002.180664 0 13518.32227 11638.86133 97949.41406 313285.8438 51855.98828 868176.5625 631029.125 29024.8418 38988.76172 86065.07813 45985.94141 26124.26367 108775.7813 122229.5938 191013.5313 118421.5313 69807.42188 223803.2813 137655.9844 44091.96094 146498.6719 954361.75 2248202.5 40869.99609 165233.7969 519600.5938 424235.125 407721.0938 431075.7188 Phenylpropanoate 4988.025879 5884501 6486071.5 7362314 8367671.5 6816017.5 8196100 3700993.25 18320652 6466518 5330501.5 4851327 7935575.5 4998826.5 28395334 25383750 11762230 13063984 16459074 26130812 19839632 4496921.5 12987496 16391722 8434419 10843294 28275578 22251518 8247532.5 8993919 9692023 Phenyllactate 0 26485.73828 31691.36523 51048.72656 100976.9688 73885.55469 174502.1563 570480.125 194151.8438 73950.79688 44105.24219 119783.9844 41171.10938 76306.33594 280173.3125 269430.1875 228895.9375 128431.2109 330115 194408.7031 123295.0625 91792.42188 124667.7188 156797.875 225743.125 110413.3438 145184.7344 228901.1406 199530.2188 149532.0156 187791.4531 Phenylacetylglycine 0 64921.8125 68296.92188 74332.97656 2921862 2145185 1354277.5 437990.6563 1899388.625 1231179 1055497.125 502385.75 1012612.375 762353.5625 859475.5625 1362076.25 2097671.75 1392575 1095774.125 1951443.125 2096875.375 1010387.438 1265420.5 380349.5 867762.125 807341.75 1254514 0 1379582.875 1317325.5 1323821.375 Phenylacetic acid 9479.651367 11033.99414 20432.13281 17448.32031 68247.04688 48924.82422 83654.28906 103556.9531 80989.95313 43927.32422 126585.6953 64050.76953 63673.60547 58983.13672 23942.48633 59504.76953 36593.52344 32719.00586 75977 39022.69141 47120.69141 35375.0625 35818.55469 43833.10938 69334.47656 104168.5859 32750.03125 64986.08203 45614.49609 56735.22266 65634.125 PGP(38:5) 0 0 0 0 659633.5625 585321.25 703642.75 1070953.125 598693.6875 531156.5625 438386.3125 895173.625 462631.5625 340624.5625 916180.5 778134.1875 489508.3438 506155.2188 902508.5 627587.5 1499942.375 919395.4375 953115.25 608826.1875 607740.25 587864.4375 360104.2813 1172662.25 620057.0625 419936.25 757258.75 PG(44:12) 0 30483.41016 28312.91406 31066.47656 1764955.5 1952660.5 5671427.5 4593349 14404559 1185088.5 3198337.5 2179862.5 1590380.125 1268779 3096229.25 2402258.75 1188833 2134793.5 4117000.5 3598033.5 4975097.5 3947748 3042364.75 6549178 7856866.5 1422535.75 769696.875 5890388 2901632 2627315 3320441.5 PG(42:10) 0 0 0 0 2113383.25 1827905.25 5088037.5 4033236.5 3802515.5 1093251.375 2260970.25 1940826.25 1468877.75 1328435.875 2183784 2514064.25 1148764.125 1057785.625 4776395 2080303.875 3431656.25 1955945.375 2632050.25 2303695 2194274 1859522.75 789165.875 4206889.5 2139851.75 1994334.625 2221116.75 PG(40:7) 0 25093.17969 37370.84375 39716.19922 5350316 4850888 10250066 10862732 9000798 3635058.5 7563717.5 7789255.5 4309624.5 3401889.25 9615724 8484480 4770102.5 4220056 18256528 8405937 12254646 10860824 10265899 7590785.5 5006916 4359459.5 2221762.5 13429724 7013692 7068391.5 8660359 PG(38:6) 0 0 90605.11719 50673.37891 40103700 35757968 88740856 22650940 17386286 24486552 39302460 48464168 26860124 20077908 29114828 36469832 25907456 17359390 84312024 40227920 47595144 34084852 30152072 11588467 9805296 28654968 12548006 66173328 31828900 31993712 37796276 PG(38:5) 0 49439.52734 68114.625 40612.89844 19091964 16547363 37992068 15930860 6878987.5 11861588 21445038 23783282 15161160 10572224 23568994 19885230 13795304 10851024 49709620 20185764 23248604 19294332 17201910 6927633.5 5255956.5 14582370 6456828.5 32987236 18113388 15627256 20208338 PG(38:4) 0 23107.28516 26172.81641 25961.38477 10135698 9926387 17921994 7302668 4612067.5 9188987 11050226 11854222 8329694.5 5739084 12002096 11303795 7747572 5358555 22356126 10756000 13708160 10246644 9601720 4129055 2946454 10062696 4256984 18292880 8754350 8989178 9892365 PG(36:3) 0 68298.19531 70787.20313 82734.07031 20064164 18584494 30466894 21075624 9914513 19006614 22477910 25527268 15639939 10662484 39157904 31638238 21495524 13431303 88241488 31978180 45106860 35800656 35721692 11761455 7501383.5 15834063 7529829.5 48578572 23088100 22883876 28295620 PG(34:3) 0 23501.5625 0 16793.22656 9754228 8558867 15274650 4664664.5 3885435.75 6913922 7962103 10852130 7287390 5135705.5 13297505 11584582 9262823 6557281.5 28883198 11664563 11433929 11565856 8588923 3780621.75 3258339.5 7807690 3776094.75 17948136 9425307 9355743 10661153 PG(34:2) 0 455366.5625 492363.9063 431265.6875 166258608 137031456 279240832 51993392 54650772 143044784 125279800 166871856 109603784 80810064 205404592 176416944 139906272 95439112 345610848 151013088 175481248 144124720 110222912 57283440 46639504 136267376 51429640 280669856 129033664 130494968 153134272 PG(34:1) 0 410965.625 450484.375 410945.375 129341864 122245760 194147680 68408112 62137904 85921656 134733680 168593328 117928600 75181352 201832784 186514096 137903696 103147248 318317792 153377872 170340560 168577616 154980304 55780828 50277996 126508208 50928644 274900384 124790736 131393424 149950320 PG(32:2) 0 0 0 0 4177348.75 3077265.25 6019887 1195967.875 1851612.625 1601832 2654324.5 3270668.25 2660020.5 1911057.625 5256176 4335507 3253068 2006186.875 15160496 4868670.5 5727172 4955639.5 4536937.5 1566682.375 1436626.375 3419284.75 1755559 7089039.5 3630986.5 3685287.25 4032507.75 PG(32:1) 0 395076.5 516060.7188 451252.3125 62559244 51036856 90154248 18137830 24680154 35927104 45148552 59835268 47885388 28690558 60695408 60961176 47419548 30189688 153458192 63433060 58209868 64040972 44292080 21979748 19688622 55712224 20240116 104902168 50732988 51286452 57745744 PG(32:0) 0 228921.2969 229526.4688 401208.6563 67854352 56535996 114489720 17020190 24448420 64259240 66356596 85277344 71383840 44294416 90148648 85543840 78522304 47602112 154303520 39978596 74853688 53042604 56331912 26136848 23221840 76038232 28882742 146143952 64823392 67268848 72744448 PG(30:1) 0 0 0 0 1136139.625 1007984.5 1897364.875 606124.4375 701268.25 925238.75 712464.25 1114924.75 1041207.938 605764.6875 1488099.375 1745192.625 1165170.625 888430.5 5085555.5 1850715.625 2078473.25 1851563.125 1669858.5 825845.0625 544502.8125 1135546.75 652413.625 2439274.5 1295269.625 1034168.875 1429652.625 PG(30:0) 0 33467.52344 41510.82813 42565.82422 11120376 9696839 20900986 4162780.75 5027690.5 8896368 8685709 12034682 8767762 5680641 13294364 14231706 10332417 6317699 35236036 15514046 16419295 14958240 10765474 5196315.5 4355066 13635146 4937781 22928690 10350044 11248766 12458311 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 0 0 0 0 3302528.75 4140380.25 8150406.5 6712768.5 5356702.5 2292700 5049176 4049900.75 3023035.75 2482681.25 4812520.5 2828312.5 3395688.5 1880880.75 5945921 3513000.75 6825554.5 4721837 4829534.5 3301942.75 3666120 3062233.5 1688606.25 6098324 3876055.75 3583432.5 4102695.75 PG(18:2(9Z,12Z)/0:0) 0 0 0 0 5043391 5639338.5 9164163 5063170 2043674.125 5300787 5120393.5 5257419 5088348.5 3404693.5 6782484.5 7358206 6312598.5 2501299.75 9550636 4191276.75 7562883.5 5851499 6350957.5 2345489.5 2028332.75 5293294.5 2594846 8377062.5 5029605.5 4980874 5891551.5 PE(36:1) 0 0 0 0 962637.625 941788.125 934501.25 932705.0625 1130046.25 359858.5625 1114021 1019026.5 1259063 1065111.25 1790268.375 1088469.875 772362.8125 1267221 1401193.25 1072221.75 1127504.25 1338794.75 1994216.5 1390149.5 1330265.875 717547.0625 317912.375 3884355 1032181.563 1092764.75 1613295.5 PE(34:2) 0 0 0 0 4396241.5 3247042 4520234.5 2161088.75 4246800 3226581.75 3068506 3968675.25 2955803.25 2753422.5 3972192 4086748.5 3912866.25 2210888.25 5329433 1834861.625 3375552.75 3343494.25 3064714.5 2108151.75 2993012.75 3342667 1093867.25 11841955 3286842.25 3776954 3979723.25 PE(34:1) 0 0 0 0 2572727.5 2503696.5 3188110.5 1523016.125 1985404.875 2146630.25 2601639.5 2795664 2353278 1542176.875 3645975 3286350 2069745 1401277.875 4376031.5 1936024.625 2585307.75 2847578.5 3916270.25 1584230.5 2691171 2335691.25 956240.1875 8956321 2517962 2279821.25 2788601.5 PE(16:2) 0 48165.13672 49652.45313 49268.58594 1980965.25 1245691.875 3102583.5 2360306.25 3058061.25 2473985.5 2687391 1929579.375 1302043.75 2264773.75 1647890.5 1266639.25 1194044.375 988493.125 2451011.75 2259125.75 1677002.375 2204382.5 2151464.5 5858503.5 1633175.75 1345933.375 1515697.625 0 1880677.125 1833756.625 1638695.625 P-DPD 0 0 0 0 138420 155894.4844 321289.3438 224737.0156 276467.0625 222701.8125 442174.0313 231571 253282.6094 158667.8125 138922.0938 201396.3438 122211.4609 74180.65625 135189.9531 55553.03125 196306.1563 280740.2188 182270.1094 96291.02344 168222.5156 129307.0469 116374.5781 332186.8125 361347.875 410178.2813 216071.7813 PC(O-13:0) 0 0 0 0 423437.5625 252541.9375 855353.25 415064.125 796255.6875 599139.5 564328.8125 341356.7188 187931.3438 433898.0313 623204.1875 376596.0625 280604.6875 266446.4063 1490865.125 576992.6875 470428.9375 509468.4063 645512.5 922916 260433.875 201948.2656 418319.4375 580504.9375 455121.2813 643444.5 884299.5 PC(15:1) 0 0 0 0 97119.85938 108889.4453 247652.125 124187.6875 237052.8594 143367.3125 145538.8594 50529.32422 84718.79688 82419.17188 280506.2813 195672.2813 132272.2188 149778.8125 678295.9375 169251.8438 225766.5313 154569.25 307632.2813 218748.0469 253585.1406 128224.6719 169748.5 449083.5 174537.9531 284651.625 460205.3125 PA(P-42:4) 0 97693.73438 127859.1406 134839.4688 2021716.25 2392044.25 2027057.375 2875009.5 2244283.5 820793.375 1905090.375 1861002.25 2089435.5 1828162.125 1890527.75 1878280 1741627.75 1884674 1213607 1462237.75 2094452.5 1852403.5 2413086 1656592.375 2169812.25 1083017.125 1878406 7326614 2020148.5 1853719.125 2107111.5 Oxaloacetate 4-methyl ester 6336.598145 7753.533203 10254.21582 10674.49902 70306.47656 36387.72656 71807.6875 42672.57813 51454.18359 33357.10156 51846.54688 41845.58203 109286.7422 54520.89844 63209.76172 45637.53906 135556.0625 38038.08203 69591.07813 51466.45703 43487.75781 67444.35156 65013.40625 39740.71484 33969.63281 65897.46094 73159.125 148183.8594 55524.55859 60670.10938 65157.05078 Orotidine(fragment) 0 0 0 0 189907.3906 259755.3594 325284.5625 496149.1563 453275.2188 210270.8125 235113.6094 169094.3438 240216.4063 147053.0781 260106.2813 463919.375 226913.2813 188306.875 222141.375 354314.9688 426293.6563 377562.2813 355483.2188 195727.9844 251842.0938 134051.6719 107481.1953 188909.6875 687076 764855 264389.5938 Orotidine 0 14964.82324 15398.33887 18029.5332 3153827.75 2823533.25 3607716.25 2293803 2089078.125 1546972.875 1691683 1741703.125 2023939.875 1451728.5 1938616.75 2164995.75 2330987.5 1976955.625 2172874.5 1964261.75 2013443.125 2464301.25 2289058 1551046 1107079.625 2348502.75 1667850.75 754326.5625 2220209.25 2444884.5 2223609.75 Orotate 6492.34668 37690.08203 28278.70898 32549.92383 788390.9375 855005.1875 1846158.25 3283984.25 1176978.75 626759.875 1122850.75 1264529.625 669802.4375 600508 1099993.5 939075.3125 1060437.375 1531599.625 1786034.5 2410240.5 1788002 2122170 2649460.75 2389107.25 1869434.75 977187.8125 5324713 498521.5938 1898326.25 1979464 2006775.125 O-Oxalylhomoserine 0 0 0 0 544197.875 414588.5313 697582.6875 703889 544984.375 382990.875 524179.0313 352371.1563 408342.9375 325273.6875 499682.9375 449288.7188 437707.5625 391343.5625 466577.1875 427410.5 591038.25 705661.3125 670394.0625 449933.9063 553318.25 355486.0938 195381.4688 98186.33594 517013.1563 583225.875 532070 octulose 8-phosphate 0 0 0 0 296225.1875 292523.5625 333041.7813 147185.0625 390456.6875 159577.6875 187271.8125 202308.4063 181984.7344 141513.4219 181838.6875 178713.5469 132585.375 131479.5313 183089.4844 110854.7188 220272.0156 241987.6563 227914.0938 144167.6875 204197.125 158891.1563 96171.85938 204268.7344 280124.5 276553.25 183677.0469 O-beta-D-Glucopyranosyl-cis-zeatin 0 0 0 0 78529.9375 77517.10156 109281.9141 141503.2188 200582.375 70248.53125 78638.23438 95549.38281 89893.88281 77323.78125 125226.5391 193053.3906 117839.625 95172.89844 137183.8594 142885.5469 158388.3438 149900.5781 164052.625 162695.375 202218.6094 88428.07031 61746.79297 199857.7188 191345.3906 184370.4844 154181.6875 O-Acetyl-L-serine 24956.61133 99990.58594 117976.5 99056.41406 5225849 2785289.25 7191288 5231884.5 3721318.5 4077844 5069178 4594805 3483067.25 3374887.5 4379160 3914384.5 2595242.25 1623998.125 4230739.5 3122343.75 3029251.75 4722927 4235171 4592616.5 3281664.5 1515526.375 1053172.75 1900798.125 3865439.5 3560643.75 3761043 N-Undecanoylglycine 111195.0859 716114.75 672420.3125 849626.5625 1306721.75 908051.5625 820033.625 971861.25 1687309.375 543589.625 615135.1875 860758.625 723484.6875 514755.1875 1423795.125 1948245.75 1113443 1149499.625 691408.3125 1130242.875 1261846.75 678671 607764.25 1077887.875 1053111.875 1936383.25 2567089.25 1744035.75 1016337.813 981562.0625 869638.75 norsalsolinol 0 0 0 11808.40234 78747.75 128201.6875 146297.5156 69455.70313 82589.14063 74958.57031 98988.63281 136318.2969 68263.71094 74378.51563 64456.64453 89946.63281 121112.625 52951.64453 61063.18359 111516.4375 135274.5156 69185.27344 188548.4844 484310.125 126778.9063 31962.24609 44086.375 149750.3281 197508.875 291576.375 48295.35938 N-Methyl-2-oxoglutaramate 7942.708008 13069.57422 10376.71191 11370.46582 78110.94531 94031.80469 98166.01563 57766.47266 68075.14063 70295.73438 136150.5781 72498.01563 67982.80469 64002.00391 72824.94531 91008.57031 117157.0234 51318.35156 64310.62109 131813.1719 67050.82031 50861.83984 93158.85156 72244.92188 58854.51172 56578.57422 53304.57422 163377.2344 62125.95313 75097.625 123675.4844 N-Lignoceroylsphingosine 0 0 0 0 410635 300806.6875 1267291.875 130273.4922 694325.75 218656.9063 334892.0625 288278.75 151363.8125 81260.30469 877679.25 475642.75 271413.3125 75376.64844 1012225.75 173006.0625 675220.6875 484853.4688 601449.6875 336475.4375 508556.0625 215271.4844 51277.75 345873.0938 314640.4375 324127.2188 365554.5938 N-hydroxy-N-isopropyloxamate 14979.80957 30658.42969 24745.45117 41182.29688 493840.4063 341595.3125 476488.7813 1497076.5 442190.2813 382987.2813 173916.7969 378695.25 338935.125 270490 321999.1563 715010.125 780691.25 563803.75 399512.2813 927252.9375 319882.0938 165569.7344 380511.2188 752863.5 271053.4063 588242.3125 551076.1875 1017606.938 600805.5 397038.5938 819149.625 N-Glycolyl-D-mannosamine 6-phosphate 0 0 0 0 0 104888.5781 133624.4844 59192.65234 121758.2578 47896.96484 0 0 0 0 0 129113.3203 0 94040.57813 53545.91016 52931.77734 181312.7813 157865.1563 151619.5313 45434.73047 103201.6406 115360.1172 0 265658.625 242567.8906 206460.4219 104913.2031 N-Formyl-L-glutamate 7058.57373 0 5841.363281 5362.25 216010.625 322712.7188 214449.4688 311505.3125 169762.1563 153437.0781 205664.1719 160703.7031 366496.4375 254621.3594 188174.6563 228536.1719 38490.51953 249177.9375 171025.4531 196278.9531 214346.4688 170170.875 241532.1406 158799.25 180735.3438 247502.4219 19408.31055 181012.8125 195251.6406 204665.0156 247133.4688 N-Formyl-L-aspartate 14256.87402 0 0 0 25266.06641 185524.1094 73058.23438 59188.03906 72413.02344 34813.68359 45302.875 0 22721.09961 0 0 193656.1563 75534.03906 17797.9375 50282.46484 84741.55469 16936.88867 128599.4844 28656.67969 41387.60547 0 14014.30176 42851.93359 99374.09375 124159.2891 96352.60938 42800.40234 N-Carbamyl-L-glutamate 4231.85791 0 0 0 111924.4844 93047.92969 222914.5938 260620.8125 336925.125 183719.9844 233444.7813 159505 144989.8281 100759.3984 189915.3281 147732.6719 76913.35156 152013.625 150375.1719 153051.5156 191341.2969 238463.0156 302727.6563 287918.0938 333528.3125 80513.99219 35121.24609 99787.02344 201037 166376.3594 206250.1563 N-Butyl-beta-carboline-3-carboxylate 0 0 0 0 781738.0625 327599.7188 688692.375 185490.4844 279525.4375 610747.5 623806.9375 655822.25 2097901.5 1086354.875 614300.75 1041208.688 1153522.5 394651 284125.5938 422170.4688 121948.0938 197065.9688 452049.0625 278240.5 282304.9063 573866.875 219503.1719 0 618224.75 663345 764996.8125 N-Amidino-L-glutamate 0 0 0 0 0 89472.45313 226338.1563 493056.5938 584031.375 109541.2031 46006.98438 107040.6406 0 40453.07813 171053.3438 0 0 138337.9219 304617.1563 153756.2656 217128.0156 381410.25 489514.0313 367631.375 395948.75 0 36227.0625 311839.0625 310893.5313 362650.75 220357.8281 NADPH 0 0 0 0 129584.0547 8980.724609 62293.9375 0 17896.77344 78391.67969 77552.73438 142817.9844 107576.7109 78150.91406 9985.206055 46486.84766 31861.96875 0 0 0 18279.81641 36253.68359 19986.38477 24503.14453 20031.93359 46704.8125 0 39873.21484 60384.78906 60142.79297 48768.9375 N-Acetylvanilalanine 0 0 0 0 102423.4531 43319.58594 259391.8906 305172.1563 172559.9063 170666.8281 83636.61719 42597.73828 37345.13281 57682.52344 176118.8906 152307.4844 80935.44531 55321.01172 197605.4844 112235.0469 195377.5938 137892.8594 127917.5703 315302.75 130707.2578 132495.5156 52521.74609 196473.1875 144851.1719 140531.3125 154757.8906 N-acetyl-serotonin sulfate 0 0 0 0 595335.9375 172172.875 76045.14063 102448.9453 40328.39844 0 44513.75391 50610.79297 895533 238228.8438 192044.3125 1270153.625 664417.1875 137879.6563 121928.6328 203075.0781 228634.4688 98245.42188 306604.3125 18867.30273 202008.3281 154962.9063 63828.02344 0 300872.75 285942.0938 421204.3438 N-Acetyl-O-acetylneuraminate 0 0 0 0 33999.85547 107718.9766 69165.61719 111653.0781 107287.8281 47009.86328 48216.70313 86255.32813 37529.30078 64486.70703 89731.55469 138350.6406 128206.0469 104922.9453 139388.75 213788.3906 171126.5625 166909.5938 155755.8281 52261.68359 40551.55859 42702.52734 87016.11719 73006.70313 94871.63281 84291.69531 78884.14844 N-Acetyl-L-phenylalanine 0 0 0 0 456983.5938 697675.75 2638697.25 1267141.5 725604.375 513252.0625 558594.6875 1091547.375 253176.8906 320494.7813 965381.875 751774.625 646411.5 1232252.75 1286614.875 1177629.75 940764.625 684642.75 804899.9375 433186.0625 429080.6563 595515.8125 622036.25 0 944450.625 864321.1875 958819.9375 N-Acetyl-L-glutamate 6617.957031 0 9127.022461 8294.454102 224767.5469 318939.375 479289.2813 448545.9063 481893.625 280320.0625 241059.25 179420.4063 261061.5313 192647.1563 369126.375 607248.875 572021.3125 293903.5 429778.6563 679914.1875 614629.0625 657543.4375 581336.1875 342768.9063 298805.1875 299422.375 226862.3438 624171.125 783980 859437.9375 410512.8125 N-Acetylglucosamine 4-sulfate 0 0 0 0 378087.3438 1102426.875 1033550.375 1452646.125 1716716 247487.8281 362137.3125 310052.75 369954.9688 313592.6563 766235.75 228960.25 387745.5313 359293.4063 441811.125 755882.8125 996111.125 744707.75 1816500.25 832755.5625 1067500.5 84028.01563 182877.0313 615302.5 1063666.25 1138729.625 770058.8125 N-Acetyl-D-mannosaminolactone 0 0 0 0 59819.67188 46135.49219 455304.2188 48179.41406 116879.8516 88074.92188 70070.50781 113666.8438 93890.4375 174443.7969 177019.3125 84486.65625 17357.4375 15504.5 17167.2793 34271.05469 87052.22656 50317.8125 70757.95313 113715.2578 67565.33594 44057.55469 29908.91211 0 79959.60938 73029.10156 56385.08203 N-Acetyl-D-glucosamine 4-sulfate 0 0 0 0 232244.1094 224955.8438 231942.6406 438967.5938 351949.8438 237924.3906 236577.8438 188538.9219 260519.6875 240647.7344 669591.875 837481.4375 481318.9063 911912.1875 374138.9063 2000212.5 1320383.25 824714.5625 951139.5 371731.8125 329922.4688 199863.0313 132191.2031 375034.0625 389998.375 410758.375 355422.625 N-Acetyl-D-fucosamine 0 0 0 0 128938.1094 179491.9063 189077.1094 66014.85156 248560.4219 99098.44531 58406.40234 76316.04688 66863.74219 67034.86719 92193.98438 104324.3047 112212.6094 75718.26563 90499.07813 103811.7578 157802.3281 125440.6016 116566.0625 97052.625 135410.9688 135609.7188 96010.96094 134926.6094 106213.4688 114852.8438 106848.1016 N-Acetylanthranilate 0 0 0 0 1383240.375 1613539.625 1444665.625 0 885164.625 972139 1603191.625 1394251.75 944428.5625 1005111.188 963294.9375 2632629 2032960.625 1969174.5 2557591.5 2478197 1078150.375 3106352.5 932187 950856.9375 1536083.75 1125020.75 3799536 2363214.25 1467857.75 1257888.125 1320299.375 N-acetyl -D- glucosaminitol 0 64352.72266 72542.92969 88145.67188 35232644 30251622 40476412 12059562 23918292 18936968 18992694 17965922 18999210 16294602 19942648 21342978 17563028 9090061 16316616 13838886 18667354 14440047 17488286 12667671 13590160 20032630 12420135 14831820 19643680 19449286 20407144 N5-Ethyl-L-glutamine 0 24081.55859 22124.71094 22248.06445 181593.2969 189147.0313 846930.75 569179.4375 1112998.875 291159.2188 169136.3281 343801.7188 78034.60938 164901 376774.5313 27025.81641 26555.16211 177546.1563 696869.625 267175.2188 194727.25 670466.8125 849874.125 784848.5625 458068.1875 79241.3125 92390.90625 164146.6094 340879.9063 317246.6875 340682.125 N4-acetyl-N4-hydroxy-1-aminopropane 0 0 0 0 447233.75 501909.375 1085429.25 685882.1875 919213.3125 633811.25 830157.875 457065.5625 628974.1875 361321.3438 642489 1151202.875 756674.375 578950.625 1012860.25 589200.8125 669841.5625 1132762.5 795934.125 629151.25 941248.125 577011.8125 500809.5 1012250.688 1144006.25 1148220.25 739941.4375 N4-(Acetyl-beta-D-glucosaminyl)asparagine 0 0 0 0 135455.3438 177368.6875 220649.6563 136294.5938 254680.2344 126944.8125 101843.5703 82258.36719 113729.7344 79725.51563 162645.25 142113.4688 151352.6094 155797.8438 226438.9219 201652.3125 296702.1563 301563.0625 287886.4688 186792.9844 305651.0313 151600 112034.9219 279904.0313 287237.1563 319915.6563 167339.5313 N2-Succinyl-L-ornithine 0 0 0 0 60243.13672 50349.0625 446611.7813 152006.0938 472429.6563 213479.125 165971.375 152991.4844 56825.24609 75110.21875 118341.1641 20077.07031 40572.55859 74669.00781 325645.0625 72951.4375 79411.39063 317547.6875 193515.7813 497131.4688 181751.4531 61548.13672 34438.31641 144798.5 323004.9688 282687.375 198803.6719 N1-Methyl-2-pyridone-5-carboxamide 3688.544678 8842.644531 10527.31934 10143.67773 1635714.625 1201135.75 1780531.875 802560 1328040.5 1555772.75 2194072.25 1273223.75 1556370.625 1055847.875 704171 768760.3125 2470095 1152060.5 1742652.625 1494621.5 1189707.625 1005405.125 1168998.625 660695.25 1008532.563 1381232.75 985546.0625 904247.875 1111725 1758636.875 1394340.75 N,N-Dihydroxy-L-tyrosine 0 0 0 0 24978.29688 245805.9375 31813.0332 88007.10938 40421.8125 0 0 0 67737.97656 20350.69531 10927.15039 177252.625 87244.03125 0 38751.54297 109448.4531 32046.56641 59176.80078 64496.38672 0 0 21947.4082 0 0 39210.73047 48589.61328 45811.62891 N-(octadecanoyl)-sphinganine-1-phospho-(1'-myo-inositol) 0 0 0 0 86716.76563 63033.57031 150470.1875 55306.78125 61554.25 80598.96094 89911.88281 111957.1328 104923.7813 56455.77344 156938.3594 131983.875 112293.8672 94476.19531 237517.3125 112687.6328 144894.4688 132126.3281 116677.2031 50743.37109 55489.08594 107183.375 52914.17969 86227.35938 92550.23438 107094.1875 114754.7188 N-(6-Aminohexanoyl)-6-aminohexanoate 0 0 22043.9375 18160.38672 161852.3438 404242.8125 1473014.125 815366.5625 963921.6875 732357.3125 368599.3438 612186.1875 125193.1641 216330.625 667448.25 162759.0469 60471.22266 264125.75 1001586.125 230785.4375 533111.75 835268.9375 602335.5625 1612869.375 670782.5 328145.8125 630242.3125 874621.875 462455.1875 532638.25 605713.625 Muramic acid 0 0 0 0 102809.8438 142184.8594 147912.7656 87085.92969 120366.5313 98467.91406 144843.2656 51468.12109 132945.0156 94518.53125 136820.0313 151508.5 145837.625 71778.05469 96131.36719 83157.05469 106557.6953 96315.11719 116944.125 74949.01563 86183.42188 101688.5078 88408.82031 123618.0234 150818.2813 158614.75 113239.0703 Mukaadial 0 54155.73047 46428.48438 56763.82813 121548.4453 307385.5313 0 117440.2031 231931.125 242611.3438 141631.2656 0 107804.5547 231237.0625 194236.5156 285801.2813 390122.875 250797.5781 162773.75 248919.3594 129884.8125 46895.30859 92540 144979.125 128320.3047 266052.4688 274314.5625 0 134815.1094 136503.6563 148817.4375 Monomethylglutaricacid 26394.99805 62982.82031 83691.48438 76995.26563 472319.9063 2512849.75 1106409.625 428340.5 436925.8438 136127.7656 102970.4453 299244.0625 4981510.5 978531.75 979762.375 6605119.5 601921.25 1162000.875 1225309.125 1687865.25 1657692 485844.6875 2060477.875 304509.0625 2086664.625 1039470.125 1594894.375 36073.79688 1116886.5 1190341 1303402.5 Miserotoxin 0 11000.77344 11609.60938 20594.86328 183727.25 2005970.125 378722.0625 70299.65625 171493.6875 101668.3203 0 226822.5156 98833.1875 84317.76563 213291.1094 213972.1563 343235.2813 82107.99219 351027.9375 905968.4375 127388.0234 147588.3906 225274.9219 103821.4063 169973.3281 137744.9531 248740.5938 482263.5625 495597.625 369397.4688 212664.0156 Methyloxaloacetate 10671.38965 7194.21875 7746.958008 7907.884277 1115303 3976859 1708902.375 688840.6875 1190212 1062489.625 551149 1692216.25 2716377 2508701.5 966005.3125 6226409.5 488419.6875 1652124.875 6820849.5 6006268.5 1365871.25 7937511.5 3499907 1307958.875 480445.8438 1690632 369746.7188 1166631.375 2170772.75 2681746.75 2632151.25 methylene blue 0 0 0 0 0 0 128147.7969 88071.35156 0 118734.6953 179487.2969 0 150467.2813 109681.9766 129160.7578 107058.1953 135684.7031 53759 112001.7969 59247.60938 102430.5938 182499.8281 139317.0781 74522.11719 118109.2813 84914 113056.3125 0 0 0 96593.45313 Methyl oxalate 20082.45508 27062.81641 30098.83398 30541.44922 461794.5313 237247.1094 437486.7188 397621.25 288460.7188 294884.9375 310838.75 434815.9688 563398 372798.0625 494129.1875 282664.7188 390302.3125 512085.1563 205900.4688 241267.3906 663425.5 217955.1563 601503.125 278916.3438 312423.625 335594.625 79158.04688 268856.25 405021.0625 376885.1563 385920.0938 Mesaconate 42472.65625 46760.86719 52490.14453 50726.1875 726704.5 397111.0313 1037686 1161260.5 914110.25 819675.3125 1062565.25 709881.3125 674797.1875 616607.5625 801512.125 514504.3125 477486.875 473065.7188 806423.875 418894.8438 944617.8125 651455.875 747343.125 751249.0625 948329.8125 463536.4688 248074.5469 862706.75 766319.625 776261.375 653254.625 MES 0 0 0 0 82217.69531 179302.625 34515.82813 58311.33984 11213.12793 8712.777344 0 12157.98438 56215.99219 17699.45117 27211.14844 107994.7422 148569.3906 82968.26563 44488.57422 156521.9531 17626.25391 68017.35156 60461.76563 13545.92383 0 44627.58984 154810.7031 0 47980.07031 38286.71094 45084.25391 Melibiitol 0 0 0 0 1844254.125 3319466.75 3509929.75 3872099.5 4901473.5 2573205.25 1663734.625 1948611.5 1394484.5 2179500.75 3787778.75 4164451 3127974.5 4070264 3263624.25 5577551.5 3894109.75 4350839.5 4321187 2852912 3853252.5 1895157.125 2032748.875 527109.375 3369107 3389605 3319850.5 Maleamate 4830.955566 63803.25391 26992.16992 44643.5625 1455116.5 950957.1875 1644065.375 991319.6875 2234567 1287058.375 792940.125 916606.8125 951297.5 1081680 1218397.75 1521336.5 1604443.875 1116955.375 1205963.625 2203034 1366269.75 882892.625 1256739.375 2151270 1095619.375 1567895.875 1455110 2881450.75 1280330.125 1456331.5 1682965.75 LysoPG(16:1(9Z)/0:0) 0 0 0 0 1705397.375 1322698.125 2330257 1112920.75 788615.375 1220647.125 1458417.5 1644343.25 1563592.125 1092505.375 2000994 2416045.25 2346878.5 572083.75 3467233.75 1492288.5 2508226.5 1646205.875 1474589.5 1301648.125 910067.6875 1736284.625 679280.0625 2708286 1887115.125 1790435.125 1643178.5 LysoPE(22:6) 0 0 0 23745.70898 632409.75 739271.0625 954534.9375 780388.4375 1101963.25 621829.5 608570.375 463432.8438 1091272.625 993715.8125 654652.9375 796211.9375 812487.25 532056.375 580138.375 724288.125 702949.5 490238.5313 695142.3125 742321.375 538273.375 750487.375 1628009.875 0 660986.4375 743247.3125 954299.3125 LysoPE(18:2) 0 0 0 0 646633.25 949959.5 945813.4375 830747.875 1195404.125 596937.3125 482047.1563 758696 810610.5 862848.1875 708491.9375 1003027.063 1025517.125 653865.75 820931.125 639781.875 720269.1875 747133.8125 733621.8125 949788.375 1415289.5 905224 830809.25 0 755354.8125 764743.5625 777359.25 LysoPE(0:0/14:0) 0 0 0 0 336882.5625 232066.625 574689.5625 312205.75 610219.125 346320.2813 279560.9688 222849.8438 239582.0938 293412.625 371256.5938 421628.6563 300449.5938 265164.9375 586743.625 335759.9375 534528.875 335415.3438 407561.25 536617.875 446490.8125 428667.9063 288408.8125 0 344556.6875 374076.625 288866.8125 L-Rhamnose 0 19170.07422 18983.73633 20298.47656 33537234 22265832 6782136 10049746 4988061 1159242 3235957.5 6557016.5 123398304 19001920 13424249 108586992 60606156 12332137 9575527 19261306 18498498 7420423.5 21675922 2473046.25 16302548 11568723 9787088 16240076 22548586 22413420 22256992 LL-2,6-Diaminoheptanedioate 0 0 0 0 0 0 11518.60059 0 9470.567383 33187.13672 100501.9297 30605.45898 56616.82031 46217.93359 32103.90039 29638.27539 39373.60938 28767.47461 19665.73242 12072.15039 26245.39844 34167.17188 9742.295898 7774.831055 6629.739746 9569.111328 18168.46094 0 34035.92188 33779.06641 26497.5 Linatine 0 0 0 0 13361.59375 31459.47461 60464.32031 154328.8281 164313.0156 28546.80664 13646.17383 14244.72852 14729.10742 14258.12695 47269.98047 15312.97168 14474.87793 36607.83203 101048.0391 82279.07031 61967.51953 74023.57813 162166.6563 131465.375 155643.7031 30807.27539 12674.10352 20917.47461 54254.80469 61682.02734 66543.51563 L-Glycericacid 5802.645508 7267.955566 7076.123047 7054.311035 84136.32031 84809.53906 125591.6406 28204.06836 29779.91797 61532.77734 50813.36719 51540.80078 26135.78711 45093.50781 44560.25 103182.4531 121105.1719 21391.44141 54273.80469 80851.11719 18433.18164 77825.25 53494.96875 19397.30469 20327.07813 17239.59375 12918.80664 21548.45703 99899.28906 112105.5625 78192.96094 L-Glutamate methylester 9403.257813 32832.81641 40505.55469 22778.26953 495191.6563 160950.3438 835932.1875 567554.6875 564835.5625 550435.1875 335147.4688 131954.4688 92200.6875 198241.25 552499.0625 639430.3125 239789.3125 168517.2656 763135 362282.6563 627487.8125 570479.9375 476719.5 1058442.875 289691.4375 422481.1563 194859.2344 515180.5313 486819.3438 495505.0625 521687.9688 L-Fuculose 1-phosphate 0 0 0 0 359583.8125 277824.4688 303041.9375 389377.0938 263963.5625 333385.4063 907200.3125 233142.2656 371705.5625 242141.8594 409438.0313 1118251.75 465158.3125 191208.3906 227316.7344 321873.25 326547.75 627637.4375 338353.7813 245034.5 190041.9844 240911.3594 172866.4375 680758.6875 585633.625 577353.9375 429255.5625 L-Fuculose 10865.4248 17239.32617 14138.14746 18355.75391 74488.65625 78577.80469 47047.58203 23195.10938 29600.54102 56080.95703 88295.32813 117094.1016 59376.72656 67034.48438 60429.97266 112718.9219 78238.17969 31592.06445 41605.73047 93707.75781 94757.89844 56554.53516 56593.64063 132364.7656 71393.22656 22343.29688 46364.37891 94308.30469 130919.5859 174770.6875 34771.01953 L-Erythrulose 23358.75195 85469.44531 85780.33594 87889.94531 629794.3125 593826.25 599104.125 219621.6563 397657.7188 492697.2813 443925.8125 593274.875 445755.5 373309.5938 439065.125 555851.8125 672059.1875 337349.6875 631198.875 620298.25 384816.6563 378585.0938 320353.8438 453998.4063 245471.6406 532385.5 366695.0313 549719 428099.8438 446336.4375 429979.2188 L-Dehydroascorbate 0 8187.544922 8967.487305 6066.930176 475180.1875 332599.875 252029.9219 331444.625 324951.5 141644.0313 133986.9063 100601.3828 879568.375 244050.6719 243989.9531 1018319.125 2044513.5 435289.7813 259822.0469 829586.375 129988.125 250759.7188 363548.5938 210888.2031 128845.2891 903930.375 252480.6563 233265.5781 403034 430946.8438 462387.8125 L-cysteine sulfinate 11234.14258 0 0 0 125083.2109 97967.75 74690.92969 127752.2969 0 94807.57813 327851.8125 224887.25 572099.75 173345.7344 67806.03906 131241.7813 319365.5 67795.64844 85273.85938 43888.66406 0 70638.76563 38275.96094 0 0 116180.7578 70888.16406 239236.3125 300377.1563 371002.6563 156310.7188 L-Cysteate 0 0 0 0 650400.5625 535698.0625 837161.1875 820916.5 630043.8125 561869.8125 734791.8125 493398.7188 667721.0625 405191.3438 576922.625 687257.3125 510485.5313 519517.6563 541039.0625 450235.9063 612641.875 593867.4375 639781.25 493412.6563 560384.75 460604.5313 247048.4219 683744.4375 606461.5625 593690.5 594718.5625 L-Cladinose 15359.51074 1500490.5 1733764.875 1825323.25 1974385.5 503572.9688 2480498.5 1348230.375 5793100.5 1734441 1268075.25 1653387.25 2676785 1953523.5 6053809.5 7121508 3148769.5 594662.25 2784807.25 8151099.5 5640892.5 903466.375 3460316.75 4111217.25 3247840.25 3758533 6697163 2127265.25 2435579.5 2443487.5 2812959 Lactosamine 0 0 0 0 145824.8125 1693520.25 314883.8125 34684.36719 141403.1563 124725.1563 0 175097.875 177115.4531 184051.7656 194341.1406 275554.8125 439863.5313 122778.2891 161494.375 661615.125 244843.3125 155764.1719 198590.5781 90422.21875 88254.75 136944.9688 152626.4063 438768.3125 464194.7188 300055.9063 226270.6406 L-5-Carboxymethylhydantoin 3318.875977 9150.036133 9184.605469 13976.62988 373248.9375 290999.6875 590265.75 300288.9688 516299.5 234904.2813 242428.3438 311879.5 246128.4688 280930.9688 458082.3125 345081.1563 471307.7813 332457.7813 403316.4063 791290.25 319317.7813 292416.75 338259.0938 552471.8125 440522.0625 374711.25 345750 177517.125 356641.4375 377862.625 384821.75 L-2-Amino-3-oxobutanoic acid 6088.881348 0 0 0 75396.73438 598378.1875 115417.6953 30025.12891 32261.91211 37152.6875 0 88323.60156 58565.57422 31313.60742 80862.70313 78469.97656 91203.19531 51858.28906 95755.49219 126844.0313 55845.54688 70514.27344 59045.53125 59542.97266 47660.60156 66976.67188 53503.45703 120232.25 128574.1875 90923.85156 82323.79688 Itaconate 42472.65625 57304.375 52490.14453 50726.1875 933513.8125 1075720.875 1175210.75 1734322.125 817481.1875 720946.5 1041909.5 1328323.375 1160526.125 616607.5625 1906296.625 1503494 1013399 727389.75 2229229.75 1181545.625 2251371.75 2322313.25 2714235.5 1561750.375 948329.8125 1237437 1546789.875 3321718 3149760 3123643.75 1416907 Indoxylsulfate 0 0 0 0 730448.0625 711021.4375 1817425.875 1359529.375 958381.625 2419998.5 2368982 1093136 1289788.25 674476.375 2747363.25 858558.5625 2151164.75 1125772.25 1609766 1057896.5 1151500.75 1831485.125 1906482.5 489688.2813 810760.6875 715725.875 1272296.125 1893826.5 1302938.375 1323727.625 1365767.5 Indolelactate 0 0 0 0 229398.9063 236959.7031 353258.0625 1330779.75 503174.5625 178522.5 222267.7188 185667.875 183531.6563 107727.2813 486498.4688 257136.2031 545311.125 239585.6719 507185.7813 227214.4531 371800.4375 501922.75 386864.2813 241121.8594 308636.6875 222904.8281 295100.875 444340.7813 354692.875 369111.625 86063.67188 Imidazole lactate 3729.123291 6525.924805 0 0 12230.89551 20778.51367 85497.41406 19374.58789 39716.81641 207011.4531 247660.7813 116854.7969 177284.3594 148986.7969 51372.65234 56881.23047 20034.56055 58605.74219 57154.65234 19372.05078 16877.45508 34206.875 42997.83203 145054.9531 26195.79688 18538.44141 10939.42969 84228.91406 80856.70313 57258.02344 82730.42969 Ile-Ser 0 38245.90234 43527.06641 38373.32031 186781.75 282989.6875 3919989 971009.1875 2513190.25 1858623.375 492980.9063 1035032 91030.125 368507.8125 868823.75 281824.1563 62743.35156 61239.45313 438747.625 2168442.5 430702.5 405752.3438 2096989.5 881968.4375 4086746.5 901121 241566.3594 313696.3125 55987.83984 3163911.5 1187542.125 Ile-Ile-Lys-Pro 1445145.25 2333580.5 1500782.125 5705136.5 6721529.5 6280292.5 7750327.5 6115752.5 7256180.5 5909566 6590010.5 6526063 6436456.5 5847863.5 7376411 6852765 6515548.5 7416064 7421641.5 9154335 7007125 7106265.5 6939627.5 8240649 6770969 6372917 6642504.5 7369176.5 6510857.5 4634148 7081263 Hydroxypyruvate 29136.9043 98059.26563 97309.32813 102454.7266 322401.4063 265655.9063 371447.75 126319.2578 305484.2813 261030.2031 325374 209162.2969 194768.8594 151920.5938 253919.6719 508800.4375 354465.9063 237385.0781 205145.7188 299707.4063 313630.0313 182377.6094 224555.1094 189483.1875 202545.6875 258466.5938 643219.75 273347.5625 277516 272229.9063 284534.8438 Hydroxypropionylcarnitine 0 0 0 0 157964.9844 73090.9375 129767.3594 39581.65234 95269.48438 67101.46094 92921.03125 72447.95313 52901.37109 51801.35938 74781.25 76619 107069.9688 30361.33398 60265.16016 72432.1875 87476.07031 80866.95313 46413.05078 54477.41016 59960.55859 91146.875 43341.80469 69337 79847.30469 70850.99219 76994.65625 Hydroxymethylphosphonate 0 0 0 0 478519.9063 627564.5 635497.1875 1016536.625 595463.9375 779596.625 933259.8125 718110.9375 764626.9375 701174.8125 540672.5625 624922.875 584189.75 321385.7188 319640.8438 226668.9063 387172.9688 482847.1875 297914.7188 459389.7813 1214950.125 429707.5938 321577.0625 698923.875 782751.5625 845084.125 672522.6875 Hydantoin-5-propionate 5364.393555 38569.81641 48981.41016 42815.32813 1619283.125 1526243.375 2400139.5 1787761.5 2891490 1686231.625 2011805.25 2011377 1931467 1526168.75 1711578.625 1714655.125 2163538.75 1938370.25 1495049.5 3145614 1518892.625 1513896.125 1426371.125 1631397.5 3067802.75 2203856.5 2409431.25 1663217.75 1966770 1913537.875 1931613.375 Homocysteinesulfinicacid 0 0 0 0 393162.5313 3500430.5 796290.625 185601.9375 497421.6875 175771.5313 116849.0547 269799.8438 465179.6563 297171.9063 300248.5 642549.6875 1226867.875 241239.25 390512.5313 1495905.75 236273.9219 411904.3125 364385.9375 117044.2266 158731.1406 293333.5625 553070.8125 1341482.25 1202520 1105690.875 630261.75 Hexose phosphate 0 28245.0957 10535.16895 23606.52344 16572892 27148150 26426698 29954370 74041712 15904946 9950019 13048303 22528916 17420962 29419822 22483430 27633776 28172148 18271446 32370052 28318622 28359468 54446528 26918958 96394888 5644825 8660300 19041504 32315614 31915314 28772474 Hexobarbitone 0 0 0 0 0 0 1491649.625 417113.4688 962770.5 628676.3125 318330.5625 476457.6563 0 0 525832.375 0 0 0 927397.5625 0 0 1114450.75 762672.3125 1749182.375 588939 0 0 598005.75 365966.9688 595910.375 752584.4375 Hexanoic acid 226805.6094 6132387 6929999 8053112.5 9112461 8107851.5 20221850 8429745 30688760 10654341 6008955.5 9452531 17576902 9970259 73218752 48355844 17629488 7560526 44409220 77484320 32032756 14617372 34007196 21165450 21700008 14259484 67907248 36088848 16363595 16617915 18041562 hexanediol 1,6-bisphosphate 0 0 0 0 1016872.563 986568.75 1231411 1065849.625 659482.3125 638652.5625 789488.1875 626947.3125 677954.4375 399337.6563 828796.6875 740221.875 601588.5625 687192.9375 758116.125 759218.75 841014.4375 953629.875 760414.5625 432226.8438 461297.8438 298541.4375 363087.4688 0 678254.8125 736321.625 801890.8125 Hexadecanal 0 51369.92969 48171.67578 38025.45703 726948.6875 654973.125 544762.625 361064.1875 308391.6875 698108.0625 874417.375 815228.5625 587955.4375 862620 584432.4375 1064480.625 668432.125 308298.5313 1431665.75 726111 815728.4375 1190493.625 909132.1875 303639.8438 312284.7813 526474.8125 177557.4531 1114881.75 748031.375 775077.25 604577.5 Harzianopyridone 0 0 0 0 176714.3594 1544955.125 448332.0313 75710.52344 150756.5 77112.39063 36520.46875 220104.625 84845.01563 99272.17188 225965.4688 135984.6875 273902.3438 88002.5 363398.625 772350.875 147261.625 135528.9063 262905.9375 109623.4531 82752.39063 60436.26953 425924.4375 326354.3438 290743.4375 111866.7344 177067.0625 Glycerone phosphate 0 0 0 0 1031888.375 242412.7969 1090668.5 487844.3125 521638.4375 1176453 1186693.375 678017.75 1076713.5 627020.6875 1051088.875 435831.5938 968981.9375 612748.5 1921171.875 528013.25 508745.0625 1697027.875 885971.25 583562.0625 839861.3125 361507.5313 351631.9063 2652294.75 2095127.125 1905885.25 993979.6875 Glycerol 6689.769043 540100.8125 587765.875 529412 1582936.625 1543660.125 1962695.5 795296.3125 1918391.75 1697646 1073901.25 1194238.625 1249832.25 1076640.875 1703665.75 1703703.5 1859706.75 1309500.375 1904061.75 1845946.875 1559744.125 1235466.625 1530680 1595484.625 1707371.75 1271210.625 2697384.25 1735457.125 1446792.25 1514003.25 1544985.75 glutathione-sulfite 0 0 0 0 78240.45313 251451.2813 113008 57976.85547 110698.8906 61843.24609 57041.30078 121025.7656 109247.0938 97509.60938 84401.42969 174447.0938 258976.6875 90324.51563 105114.9063 213394.9063 70020.22656 109844.7813 97057.90625 34358.07813 36222.51953 58416.65234 180794.2344 144684.0938 305477.3125 289733.625 91629.89063 GDP 0 0 0 0 188768.0625 103120.5938 180330.7188 169259.2656 204542.4063 89166.00781 192969.1719 128300.7578 183928.2813 184094.4375 107435.3828 274498.375 203263.0625 53861.47266 60591.14063 57365.23828 82716.27344 168527.0156 153408.2656 139334.5938 82335.24219 74840.16406 0 132131.8906 194537.2031 227706.1875 162655.1094 gamma-L-Glutamyl-L-cysteine 0 0 0 0 19076.2207 0 291860.2813 76412.74219 585992 628343.375 700051.5625 259605.2188 73568.35938 149658.75 140585.4688 0 0 19142.36719 124117.0703 0 243844.25 19100.68164 51954.80078 686796.4375 1294927.875 98349.77344 0 248802.6563 323107.0625 288379.2813 249466.2031 gamma-glutamyl-p-nitroanilide 0 0 0 0 179122.5781 191899.6563 217559.125 269449.6875 176891.1875 183309.4375 169072.2031 120856.5156 236195.3906 174449.5156 440849.3125 697919.3125 271727.375 493615.1563 280166.625 1113359.5 786465.0625 446706.4063 469013.2188 158730.375 112921.0938 128399.8672 91658.55469 99356.80469 217121.4844 239960.6563 214509.4531 gamma-Glutamyl-beta-cyanoalanine 0 0 0 0 54308.79297 15144.6748 129744.3438 50299.92969 76210.27344 157623.9688 189930.3594 217421.5781 87250.07031 200385.7031 97295.49219 72891.95313 0 46492.92578 165827.4844 31952.44922 117122.0078 100135.7734 90346.10938 107967.9922 85753.35156 140526.5938 15842.70508 33303.5625 90449.8125 118598.7109 122310.1328 gamma-Glutamyl-beta-aminopropiononitrile 0 0 0 0 22781.9043 1259847.25 518665.6563 741876.625 476991.5625 138376.1406 80297.67969 140994.4219 115175.3281 142705.2813 347568.625 1053435.5 51081.42578 1439108.375 1125180.5 1189291 4236710.5 748399.0625 1837583 942111.625 4988238 305067.0625 573419.5625 454833.0625 813643.5 840982.9375 853001.6875 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) 0 0 0 0 1301401.25 1467505.5 1975006.5 4453757 1600276.125 1588834.5 1487895.625 1142587.5 1533864 1097032.375 1496989.5 1145814.5 806993.125 830997.0625 1501091.25 1183289.75 1913181.875 1359197.75 1271703.875 890045.5 378682.625 1203399.875 652527.8125 2234660.25 1220099.875 1591859.875 1833709.625 Furfural diethyl acetal 50999.16406 253532.875 294279.5625 340621.3438 239239.6563 332165.6875 475180.625 234259.4531 572410.0625 149173.5313 102935.8438 219654.2656 303050.9688 178077.8906 527315.5625 605664.625 803407.375 282416.0313 363873.2188 767671.0625 325771.0625 178947.4375 542172.375 413044.8438 353486.5938 398669 926245.5625 271469.25 382208.9063 355524.0938 370500.5625 furaneol glucopyranoside 0 0 0 0 197528.4063 333880.5 600651.75 522403.7813 1461596.125 138879.2188 281682.8438 227947.6563 274601.1563 171286.0469 437831.5625 603320.5 532649.4375 347692.25 594541.1875 847466.5625 911740.625 884492.4375 959732.9375 1082675.125 1713388.875 399885.25 218396.5313 385228.8125 150182.7188 171417.5156 598132.5625 Fasoracetam 0 108045.5781 135328.3125 49970.73047 263068.375 232757.9063 408933.75 283328.0313 398805.5 134879.9688 133808.2656 0 166400.8125 184935.2969 652213.25 347496.7813 337988.1563 1139810.375 373625.4688 366864.8438 294249.7813 286749.3125 480636.2813 324384.3438 468653.7813 216680.6563 433701.0313 0 403024 364065.5938 363759.25 Fagomine 0 7095.570801 8001.841309 7079.280273 611458.875 476692.75 720885.5625 227341.4531 360136.6563 324659.25 338203.4063 324905.3438 300788.75 229327.3125 341127.9688 343432.9688 313310.5313 153910.8125 283313.125 242710.5938 322490.6563 241173.0469 304493.875 233824.8438 257033.3438 309244.0938 175424.8281 270169.625 307507.1875 362874.5 377444.4688 FA(16:1) 15924.00781 4534000 5380721 5121044.5 60332236 52840032 73680056 38163164 37402776 34972556 40634992 37184412 51327748 35118952 49636520 51507108 59148196 34669764 85585456 48041172 75790592 73837568 68122392 51971928 33868776 55425808 42411204 96265296 51170860 54614076 59526964 FA oxo(9:0) oxo-nonanoic acid 49756.58594 3750755.75 3985486.25 4672342 9252832 2005507.5 8365197 4129013 19647088 5556719 5948793.5 6051720.5 13311846 5586424.5 25540542 31048646 12209105 3215671 11162198 29814778 15437792 4701789.5 11457406 20362904 12349507 16135993 22742022 13658115 8239211.5 7789054 3632869.25 FA oxo(18:0) 18936.94727 2107160.5 2117972.5 2060401.625 1610752.375 2906156.5 2266909 1306829.125 3590678.75 1690010 1422678.75 1417728.625 2265123 1385274.625 3118042.75 3371857.75 3021099.25 3506179.5 994234.0625 5302608.5 2358977.75 1484978.875 2262035.75 2958478.25 2526407.75 4342335 9085614 3766370.75 2108777.75 2448946.5 2270214 FA oxo(16:0) 12205.78809 865395.5 908862.625 960852.625 1369274.375 1459030.875 1443910.5 1001858.5 2470556 1015889.688 1135368.125 1035407.938 1562242.125 900874.375 2202460.75 2165343.25 1871943.875 1861648.75 841824.25 2379899 1889134.5 1137292.5 1319305.5 1742513.875 1624377.875 2223329.25 5116057 2293449.75 1316272.625 1440007.375 1657199.875 FA oxo(10:0) 8312.470703 439520.375 408194.9375 471075.0313 736464.5 501941.5 915860.8125 505659.625 1800639 614630.375 648737.8125 607336.8125 1007477.063 423025.7813 1853645.75 2229375.25 1282689.875 706268.0625 1313275 2123228 1378465.25 540908.25 1075230.75 1907644.125 954901.625 1271392.625 2717722.25 1364882 945309.9375 831033.625 1065236 FA methyl(6:0) 44941.88672 2375684.75 2297315 2143101.25 4555645 4551497.5 8179918.5 3206270.25 10906582 3691736.5 3638680.5 5744350 7087787.5 3688804.75 19214440 17083654 7530151.5 3263770.25 8738750 17257092 10435189 4567828.5 8999211 7639761 6582059 5413608.5 12833797 8129266.5 4661139.5 4888432 4607138 FA methyl(16:1) 0 1124217.625 1364756 958176.125 2009641 2937518.5 2130931 1364938.125 2204471.75 1122317.75 1644881.125 1677484.625 2285609.75 1385770.5 2702963.75 2210770 3494552 2332398.75 2843633.5 2834258.75 2302390.5 1998376.625 1808129.625 2075180.625 1513127.125 2521759.25 3309592.25 3666048.25 1840064.25 2176166.5 2587517.75 FA methyl(15:0) tridecanedioic acid 28293.10547 165053.4531 212428.1406 236582.3281 914309.75 694748.1875 1317839.75 1013561.75 789062.5625 785575.125 1017791 1033754.813 688487.0625 664572.25 1755546.875 459606.6563 1324318 1091252.875 897093.125 2467811.75 805335.3125 977581.1875 820775.375 1066510.25 668978.5625 555649.1875 667611.25 971630 499938.4688 212606.8281 848169.875 FA methyl(12:0) dodecanoic acid 31687.67578 773450.5625 1083577.625 1243897.625 1126629 1016200 1269107.5 592458.8125 1959702.25 878944.6875 870944.25 967584.5625 1545974.25 752540.6875 1612087.875 1815199.25 1210567.5 1490973.125 843169.0625 2019263.5 1144100.375 1098555.875 1084052.75 1433125 1284188.75 1796358.375 3134139 2252937.5 1168393.875 1309629.75 580364.8125 FA methyl (8:1) 12260.8877 362803.875 374550.4688 393944.3438 583480.4375 821740.625 826459.4375 533351.75 940769 488282.875 528888.3125 620389.875 825402.875 689483.75 869742.8125 1013710.5 2025841.875 863317.625 471499.0313 914691.6875 725223.125 505636 751408.0625 696977.0625 611925.4375 985491.625 1824777.625 947141.9375 702599.3125 720967.25 944495.875 FA hydroxy(8:0) hydroxy-octanoic acid 149489.3906 444029.6875 507953.5 674463.9375 992875.75 351469.75 1028889.313 557229.6875 1517081.375 569631.9375 446126.625 467252.3438 1283912.25 615206.1875 2187820.75 2414094 1305257.625 538577.75 1097562.25 2818154.5 1454698.5 556855.0625 1113161 1802174.375 960295.6875 1324513.125 2839404.25 1540708.25 901796 981723.3125 1103460.875 FA hydroxy(7:0) 33097.02734 7215241 7759419 7384473 12936108 3410177.5 18118756 6118331.5 25246848 9174415 6811930.5 7177072 15699832 5932386 46532080 58888172 20290086 2539607 20808468 51407816 31114452 7589066 26150198 17498638 16449455 20846548 30701796 14494644 14064254 14895543 16526879 FA hydroxy(18:2) 0 952996.9375 919875.875 1194386.625 1183112.125 2049681 397882.1875 345540.4375 1225396.75 622684.25 248701.6406 386026.125 1322140.375 335625.75 844916.9375 1857157.875 2901933.75 1300776.125 738130.1875 1738885.375 1088917.75 381089 892926.875 1061134 910257.75 2331757.75 5919684 3099907.5 1208354.625 1656812.25 1509173 FA hydroxy(10:0) 14239.61719 1984970.75 2206810 2100065.5 3833026.5 675082.125 5696867 2457069.5 10782584 1928872.375 3188069.25 4889879 6456080 2716429.75 16887490 24925480 7735174.5 519584.375 11551442 21579264 14512964 1260957 7290353 10332972 2429283.75 7340775.5 5609237.5 8700357 4721060.5 5011813 5273907 FA hydroxy (18:2) 0 1275484.875 696220.1875 1415641.125 40495624 11886547 25942300 17521794 30061176 6728118 4653113.5 7177141 16355998 6851305 22139950 10484533 38371152 19204058 39261672 31938262 4372621 41608976 35629744 25710736 6532769.5 3620971.25 17805992 45384920 20649512 22324780 21281710 FA (9:2) nonadienoic acid 4601.505859 243751 129144.7813 300800.2188 512002.9688 270503.0938 968783.375 463878.3125 3084851.75 159180.0781 306658.1875 360762.8125 279219.0938 310949.5625 1384050.375 2058655.125 1748921.125 196510 607875.625 2530464.5 1967023.875 134419.1094 779031.75 1411492.75 561845.625 500487.9688 2495294.25 284287.75 594261.5 671813.875 724372.8125 FA (8:1) octenal 4010.945068 50510.50391 38665.19531 95275.34375 949226 153894.3438 945064.3125 420103.375 299959.7813 137154.625 108258.2344 504742 515828.7188 86357.35938 336892.3125 2984347.25 274664.0625 190776.8906 255844.9531 1550365.25 768566.75 142795.9063 1878186.375 728362.25 493238.125 411032.9375 1398806.125 820211.8125 518692.1563 424200.0313 754067.3125 FA (8:1) 12325.33398 220414.75 256427.7813 299550.9063 486890.125 522541.8438 503214.625 283970.0313 807780.5625 346031.4375 313502.875 454020.125 535471.6875 275085.1875 878444.5625 910095.625 879535.8125 447313.3125 421106.8125 919921.0625 594138.3125 420000.8438 600511.5625 530718.8125 428185.8438 575672.5625 1456789.375 777828.5625 547523.8125 258935.0625 530547.75 FA (8:0) octanoic acid 505998.3438 5409556 5899891.5 7362342.5 15592066 7085314 33753432 9017341 32799992 15930240 9205580 10324379 29046204 10725161 109940216 77439088 17028162 7605405.5 45385852 102845512 37191404 23641412 45208404 27630318 37384600 17844910 69874720 31674996 20254688 19145686 19323776 FA (20:4) 0 884674.25 1209711.625 1138301 47775420 126059032 114624456 121605624 125581216 90328688 77088704 92743304 83239248 85165664 111386552 111973192 81257360 73729672 110952736 95577304 202057344 101026872 104422912 112934768 149847344 93981528 69156600 172835952 97959432 96734752 115404768 FA (20:2) 0 266116.9063 335287.9375 203615.3281 2590512.5 4435078 3400361.25 5542652 4423507 3262204.5 2516000.75 2700687.25 3276262 2719237.75 4175779.75 3821958 5678728.5 4386018 3452352.5 5317511 4830809.5 6399954 5314598.5 7147480 5016182.5 3325085.75 2765943.5 7230818 3835326.25 3931472 5195116 FA (20:1) 0 1279553.875 1376106.75 1837132 3080576.25 6263160.5 3844413.75 3943480 4208901 2531254.5 3091053.5 4315618 6129924.5 3367872.25 4637347 4109562.25 7322371.5 5785802 4005695.75 5574729 5651504.5 6278893.5 6274699 5967008.5 4825574.5 4041692.25 4472746.5 8714029 5004492.5 4625816.5 5618782.5 FA (18:1) 66835.00781 45989708 47624304 51716520 116835248 185395120 139297248 133081072 144830640 96804040 116030056 130811840 159394048 104993696 171598192 137014208 210258880 175392496 172401120 179780592 218020976 247893200 248344560 162800832 133059264 156506128 211572368 280539648 165198928 160115200 195230928 FA (14:1) tetradecenoic acid 0 300111.3438 427069.6875 405906.25 2926491.5 2017207.375 2554801.5 1429293.75 1791789.25 1510690.75 1719884.625 1505821.625 3597157.25 1785606.5 2113222.5 2567119.75 2067612 2006671.875 2465135.25 2437887.5 2072600.875 3529995.5 2849516.75 2078323 1260260 1550072.75 2883176.25 3832954 2590692.25 1988368.25 2136405.5 FA (12:1) dodecenoic acid 4840.61084 233163.5313 309414.5 198730.8438 1117743.5 866464.125 720146.25 567283.6875 693368.5625 549017.125 833270.625 406175.5938 1109322.625 804736.9375 939672.8125 1126946.25 829791.125 670334.4375 463737.0313 538679 1158748.125 1034678.438 931201.4375 762683.8125 644021.6875 768749.4375 920670.75 1812170.125 615621.375 668802.0625 881519.5 FA (10:2) Decadienoic acid 29903.20703 132359.875 134110.0469 142221.6094 1001884.313 1377328.125 1434857.875 597852.5625 905713.875 963403.75 1654209.75 1296230.625 1455838.125 1146855.375 1004991.188 1182228.25 3628833.75 770092.6875 653099.9375 651590.75 948662.0625 408197.375 756423.9375 432942.5938 561118.125 1678302.5 3170638.75 1806586.5 1275517.875 1534915.625 1830747.125 Erythrulose 1-phosphate 0 0 0 0 144395.875 247840.9531 235072.8906 290118.5 799463.4375 165338.3438 102080.4766 118863.2578 206608.9375 162611.375 249609.1406 1115273.875 308931.2813 247275.0469 161006.9531 276729.5313 251196.4531 290825.2188 609010.1875 254308.0156 941864.25 69167.38281 89252.25781 220369.5469 276869.9375 281192.3438 266968.375 Erythronicacid 19727.75977 27190.60156 26240.29297 29867.20703 2080544.125 3971409.5 2620484.75 1922209 6109237.5 7479594 6384780 1431200.5 10138846 4010378.5 2695224 11564772 5765972.5 4464799.5 1323459.25 3000494 1519095.75 3886687.5 6791718 1597427.125 4459337 1812603.75 785541.1875 809600.9375 11635799 12306439 4310360 Erythritol 0 0 0 0 82717.5 61622.11328 117633.2891 58663.84375 115961.1328 68688.92188 48575.44531 43426.77344 73882.16406 55387.19141 84543.04688 87095.27344 73791.08594 61759.94531 110846.9766 92024.21875 76436.13281 70783.97656 66512.29688 86388.82031 93651.14063 65484.5625 28994.56055 59900.35156 62765.47266 75765.72656 59340.78125 Epinephrinesulfate 0 0 0 0 50749.63281 43407.5625 81963.10938 32966.65625 234467.6875 73271.09375 146942.6875 57484.23828 61827.96875 71250 108482.7969 44380.75 83097.63281 59480.19531 40518.89844 301897.9688 155812.4375 45928.08203 76688.90625 252564.8594 130082.0703 251035.7344 97318.59375 21787.74219 86353.1875 81921.625 92314.80469 D-Xylonolactone 85525.71875 39130.64063 37957.27344 42670.25781 707135 647383.5625 1106398.375 586025.3125 752599.625 1184894.25 204741.7344 336268.9063 1729808 874141.375 666404.5625 1118554.625 1684100.125 1217533.5 1136282.75 1036135.063 1081838.875 1212552.375 806480.9375 1211702.875 836058.375 1732114.625 2145116.75 3689442.75 3202478.75 2980598.25 1030400.875 D-Xylonate 0 57524.70703 61703.99219 65002.9375 614613.25 751667.0625 907209.8125 672427.9375 715909.25 1217300.375 1613849.5 782807.25 1001591.25 731776.5 729416.75 1012295.813 1159956.375 644721.375 313631.9375 550032.875 673664.125 836829.8125 647107.6875 389154.375 370203.4688 563582.4375 1002913.063 834470.4375 1447283.125 1442005.75 877398.125 D-Threonine 5964.812012 0 0 0 67558.20313 64116.09375 103037.8281 62153.5625 52553.47266 77732.04688 66894.38281 67234.64063 52446.28125 48447.69922 68253.25 112266.7813 72797.16406 23823.89063 74334.42188 120136.0781 132172.5469 58879.28516 111783.8516 212148.3125 116160.6563 51583.14063 44182.71094 165330.0938 248714.2969 335228.5938 49431.73438 dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose 0 0 0 0 152831.1563 201190.8594 569074.9375 228889.6563 232621.1563 119417.4141 141845.9063 112890.1641 173159.1875 96384.88281 626299.6875 314333.1875 394597.7813 145352.1406 669833.8125 708282.125 657895.1875 277316.4375 703844.3125 450137.0625 599085.875 192468.7344 176089.9063 0 0 0 240244.1094 D-Sedoheptulose 7-phosphate 0 0 0 0 1580482.5 3718955.75 4516334 4692896 5466252.5 1125208.125 1367971 1154256.625 1152717.5 1022531.313 2195516 2226236.25 1931121.5 2123692.75 3714277.5 4125049.5 2648227.5 4000147.75 5360328.5 2933974.75 4880900 995713.1875 1374372.5 3238414 3892684.75 3940501 2688495.25 D-Ribulose 5-phosphate 0 0 0 0 550351 2417983.75 3111596 2130370.5 3184228.5 1989956 799514.6875 870929.75 911090.5 927437.4375 1186847.5 3697289.25 826415.4375 914523.875 1801843.25 1434949.125 5412187.5 2267825 2345810.5 2496184 3511053 3100275.75 1056016.5 2862188.5 2851387.5 3089346.5 2103562.5 D-Ribose 0 0 0 0 230066.5 146763.5469 389125.4688 380579.3438 80852.15625 191271.0781 730265.625 524285.8438 320549.8125 510599.5938 54022.19141 135555.9688 104833.6953 50873.67578 50929.94922 59139.16016 46971.58203 107937.3906 57575.60938 107707.1094 156989.7969 94708.25781 44916.02344 116347.5234 209978.7969 211154.6094 184923.8594 D-Ribitol 5-phosphate 0 0 0 0 147887.8125 92513.28906 151493.8906 70087.32813 124145.4609 99324.22656 243002.9063 72635.57031 156369.5625 84134.96875 115595.4297 230487.3281 139564.2031 60111.44531 98790.6875 105238.0703 64320.41797 119054.2031 87381.20313 74569.35938 78412.25781 63661.92578 28490.17578 167159.7813 147736.6406 141198.1563 115087.0547 D-Proline 0 12561.8418 12157.36426 15659.64258 112652.3047 77933.89063 161407.2813 48458.8125 52913.30078 61504.95703 83754.03125 121112.9531 62958.78516 63016.9375 73601.91406 163162.6406 179455.0156 44006.29297 84426.96875 138814.6875 123250 92149.69531 183416.1875 509091.875 149439.0469 40284.99219 55343.54688 141456.125 201118.0625 260297.8438 117010.2969 Dodecanedioic acid 78044.14063 282829.25 291068.4375 329718.4063 347812 403025.3125 399068.1563 167613.6563 1179069.625 173059.4375 236443.0781 217087.1563 332797.1563 253112.1875 615520.1875 883516.625 529671.875 327360.5625 391457.2188 957598.9375 604160.3125 215551.4219 388734.8438 826764.4375 386320.7188 455281.3125 1231573.5 597773.9375 326849.9688 358746.0938 327303.9688 Docosanoic acid 4058.850098 1376657.75 1355303.875 1474583.375 1078332.375 1435497.875 1318135.125 539908.5625 1998194.5 853388.6875 736336.25 1041770.938 1217431.125 804082.5625 1487956.875 1989695.5 1697627.375 1664044.25 0 2415590.5 1467722.125 654423.875 1295178.625 1461242.875 975560.1875 1625558.125 2699121.5 2650677.5 1370204.375 1247228.125 1473712.625 D-Mannonate 13546.75195 28967.81836 50099.44922 53159.25 2088974.375 2731974.5 3811841.5 2155149.5 4149104.75 10659606 5245502.5 2916233.5 6645831 6611330.5 4626988.5 7764658 4913590.5 4477643 3643231 4087980 4103033.25 4283483 4334098 3397988.25 3492439.25 2773030.25 1740460.125 2437884.25 7868890.5 7666236.5 5483526.5 D-Mannitol 1-phosphate 0 0 0 0 90325.99219 100173.6797 148541.5625 74654.09375 154676.4844 87390.89844 87183.875 73184.59375 88922.78906 70300.84375 88508.10156 103387.3594 53706.41797 39811.93359 72575.42969 68606.86719 87455.26563 69425.85156 79742.90625 87871.8125 100239.5938 63118.29688 20320.54492 109282.2031 99535.94531 102648.1797 77620.32031 Diketogulonicacid 5203.518066 89710.10156 99673.79688 97921.65625 2641780.25 954155 2129763.5 1720358.25 1538599.625 1510180.25 1857006.875 1132561 3056337.5 1769104 2231580.25 1720985.375 1529991.375 1951502.25 1884420 1033353.063 1676728.625 1390074 1665733.75 1177449.375 1298466.375 2354442 680046.3125 1298732.625 1748798.25 1683064.5 1683054.75 Diisopropyl adipate 78044.14063 218094.3125 247635.3594 212081.2656 220301.75 229150.5781 291639.4375 164565.1094 542589.8125 173059.4375 204339.75 217087.1563 289849.8125 197669.8281 543853.5 708277.6875 369124.125 316091.375 391457.2188 611264.8125 490967.4688 150386.3594 281866.8438 483805.4375 267100.5 312159.3125 599793.4375 262830.9063 243317.1094 142459.8438 267634.0313 Dihydrogenphosphate 0 0 0 0 73278.52344 99022.04688 144789.1406 163433.1875 346890.7188 61343.10938 72299.98438 83989.21875 92494.27344 67903.57031 82659.96875 138368.9375 128047.7109 108263.8516 141921.3594 155166.4063 144816.2969 176532.1719 185353.1406 260941.9844 454234.625 127462.0391 55526.0625 174091.9063 190920.0313 220843.8906 151596.0156 Dibenz[a,h]anthracene 134503.6406 239303.7656 353917.1875 938849.75 1937386.875 1325323.25 1720526.25 990769.4375 8571670 1696158.5 1194851.125 1015667.625 1996284.625 867707.375 3875621.75 5330300 3875220.75 1897417.125 2170993.75 2638016.75 2033973.75 2734400.25 1995108.625 931472.8125 3075236.5 1608907.75 4596643 3866154.25 1989382.125 1375064.375 2936535.5 D-Glycerate 11483.31152 41318.51563 43741.61328 35694.73438 338930.4688 2203978.5 942347.0625 319726.875 361525.4688 486478.375 240165.4844 490849.0625 242249.7188 300163.0625 598837.8125 1252707.5 1181886.625 250393.8906 741628.375 1725143.625 266523.1875 755154 438952.6875 306955 139201.0938 302380.7188 485129.0625 462860.3438 553234.4375 572051.875 599138 D-Glucuronate 11357.91504 0 0 0 107253.4531 147481.7188 199600.4844 119489.2891 160795.3125 373092.5625 536444.0625 388484.625 391730.5313 317273.5313 319003.7188 297924.8125 191697.4219 193736.8906 137977.8594 184049.3906 194327.25 174664.6875 187697.7188 107723.1328 248625.9063 80356.63281 110691.9297 204974.4219 163527.9531 184966.8125 221482.9219 D-Glucono-1,5-lactone 0 7688.696289 9104.916016 14105.79492 146257.4531 98310.23438 300714.2188 133145.2344 60688.78516 183227.5938 80236.72656 387105.8125 306460.5625 313362.7188 290007.8438 142266.4844 94353.35156 237907.1094 991279.3125 133952.9063 207901.375 539656.6875 378207.7813 183425.75 71207.89063 196544.375 74999.57031 0 246118.7813 270716.2813 268798.75 D-Gluconic acid 15677.63867 32595.33594 50099.44922 53159.25 1926648.375 2546980.75 3341127.75 5198251 4650187.5 2457387 2816729 1846574 2777497.5 2007335.75 3119930.75 6891793.5 3865957.5 4323196.5 3395593.75 4163955.25 5875602.5 7049302.5 6432129.5 3471793.75 4188251.25 2172770.5 2183057 8067763 10845317 11457537 4513602.5 D-Glucarate 0 0 0 0 252132.1719 259486.5156 339909.9375 137010.0625 279149.875 539969.5 260582.1719 145734.2031 851087.625 377256.0938 197431.2188 469478.0938 883218.125 595543.6875 583681.3125 433440.3438 192971.2813 288040.375 162485.6719 567493.625 174101.0938 872447.9375 1121131.25 1293569.75 1515113.875 1552567.125 490334.7188 D-Galactose 16153.76367 88657.79688 108245.625 136693 5056423 4094551.5 5837986.5 1032195.813 2838838.75 2232284.75 1069549 2231079.25 3893564 2949338.75 3375927 1146020.75 5938267 2875946.5 3409172 3371747.75 1787414.875 1881349.25 3154539.5 1151813.25 2396944.25 2038120.125 3231609.5 3391319.75 3685955.5 3493091.25 2969604.25 D-Galactarate 0 0 0 0 151651.8438 168063.5781 340730.9063 212084.6875 124327.2578 318291.5625 462956.0313 237969.0781 275033.0625 198141.5156 300372.6563 318656.3438 253792.7344 143284.2656 205425.5 161374.6406 140430.8906 281649.625 235899.9375 125420.1953 76650.60156 117325.1797 197789.6719 35585.22266 473108.5625 464938.8438 262045.9844 D-Erythrose 23358.75195 85469.44531 85780.33594 96191.34375 766948.75 709339.875 1151771.625 228582.1094 235120.1719 246311.7656 278893.3125 632618.9375 690288.4375 559664.375 325458.875 1068957 808189.75 469606.4375 899168.25 630805.9375 193943.7188 254159.6094 202200.8438 748694.9375 245471.6406 522126.0313 366695.0313 549719 499793.0625 538253.4375 527826.75 Dephospho-CoA 0 0 0 0 0 0 652769.1875 77359.33594 124732.5391 299412.125 135193.2188 115161.9219 38079.74219 44584.94531 76793.65625 0 0 22922.01172 206604.9219 0 975209.25 41624.58203 81674.75 278191.25 1334429.75 233332.625 0 129645.8516 206959.5938 198728.5 199354.1875 Deoxyuridine 0 0 0 0 727471.625 729046.5625 1012039.813 1136722.375 748864.5 513822.3438 333084.625 355878.4063 274853.8438 349725.2188 370782.5625 280057.9688 379403.25 409545.2813 519052.875 634335.8125 852143.25 934915.1875 924206.5625 627588.5 1008499 560711.8125 760760 871935.1875 787701.4375 621857.1875 651579.0625 Deoxyribose 6334.177246 27526.36328 32951.37109 31973.39063 69008.10938 61744.78125 81650.0625 55796.42188 68111.28906 41096.11719 41817.07813 63896.17969 67822.27344 45683.40625 77562.85938 96649.97656 100637.9922 52670.44531 96187.27344 101189.2813 49602.44141 43823.99219 45213.02734 70473.26563 39919.01563 66489.19531 83292.82813 69484.67188 62881.08984 72511.55469 60947.85156 delta1-Piperideine-2-carboxylate 4355.852051 9513.828125 8185.595703 11661.69336 61011.68359 26967.22656 164319.2031 117750.7813 44923.96484 147977.7188 53044.63281 159104.1406 106177.1172 83613.21875 179303.0469 28374.00586 35940.96875 52263.34375 57762.42578 36299.40234 66609.84375 35963.18359 66418.5 60945.38672 107175.7891 65270.72266 26851.03125 78818.28906 80042.71094 114350.8906 90150.8125 Deaminohydroxyblasticidin S 0 0 0 0 104469.4531 96804.75781 169927.4531 174981.1563 159000.5625 128589.9063 153183.7344 133476.3125 94812.26563 68756.8125 146639.4375 148772.0938 138313.4531 112150.4453 85518.86719 189502.75 123548.1563 151235.4844 189611.8281 86737.75 163714.9844 107004.5781 150518.7344 0 120991.0938 117153.9922 115035.2891 Deacetylcephalosporin C 0 0 0 0 14654.17285 199221.8438 58851.39453 23713.64063 312763.4063 34470.50781 57609.12109 56863.72656 42351.80078 57900.47266 32218.62891 136205.0313 0 21508.96875 141084.4688 196027.2656 69198.76563 147175.6406 98700.03906 35869.97266 32354.10742 0 0 61276.97656 104347.9609 105544.4219 92920.69531 D-Asparagine 0 0 0 8326.525391 114423.0625 164141.125 585673.3125 500302.4063 813836.625 372278.6563 267020.8438 309843.75 95950.01563 210148.0469 332751.2813 63400.66016 45813.58203 200618.6406 593206.0625 310767.9063 325802.1563 658890.375 560710.0625 798587.375 566058 144037 129545.6016 299729.8125 366422.9375 378388.5 365547.6563 D-Arabitol 0 59420.59766 54605.66406 59829.13672 962141.75 789335.1875 1449841.375 776059.9375 1121413.875 1270426 930512.4375 835748.8125 919384.3125 808480.3125 1440614.625 1494408.5 1021571.75 1129875.875 1252659.5 1582195.875 1110347.625 1111600.5 1106804.625 1733980.375 1245967 806208.9375 584655.625 995492.5 1020796.75 1043907.063 994605.0625 D-Arabinonate 46257.71094 67609.5 67995.64063 65002.9375 1155463.875 501012.0313 1534051.875 1447295.5 2527358.25 1790355.75 2202358.25 1517650.125 1684764.125 2052284.125 1152251.125 740197.125 747310.1875 658029.25 1301188 937516.0625 1656432.25 1902512.75 1950114.875 1514583 785864.6875 808608.3125 1205136.375 681899.25 1487190.875 1171510.25 1430579.625 D-4'-Phosphopantothenate 0 0 0 0 149588.4063 0 184280.2188 63855.86719 184748.125 139895.1406 281872.5938 167985.1875 146284.2344 230180.375 140647.0781 0 60415.00391 0 59282.94141 0 0 134405.2969 47187.94141 92003.10938 0 0 0 197035.7344 179383.4844 158193.4219 114982.0313 D-2-Hydroxyisocaproate 15468.52148 84611.90625 75687.97656 78934.84375 149217.75 96661.13281 52974.24609 95225.96875 252610.1094 103194.8828 105350.5781 152333.1094 158067.2031 84958.23438 272921.9063 312808.3438 170581.7188 69418.67188 156321.6563 350403.9063 232819.2188 115552.25 143761.0781 280809.5625 151188.5156 177602.5938 315436.2188 204316 120518.5078 124954.0703 138144.125 Cytomycin 0 0 0 0 59591.3125 98267.79688 155237.9063 49452.10156 134219.9688 141326.5 119909.9063 66097.33594 83919.04688 69796.36719 100734.2344 81177.66406 72349.20313 18946.29883 105169.1094 68908.03906 161091.5313 82021.01563 114887.1719 0 46601.22266 84498.46875 86139.67969 0 85335.75781 63860 83643.86719 CysteineMercaptoethanol disulfide 0 0 0 0 255543.6719 126715.9141 531985.875 320445.0313 41758.66406 191602.0469 219234.0781 683599.125 358109.9375 302242.2188 255399.4688 195087.3594 236325.4531 158790.75 201876.3125 122998.6406 181923.8594 100800.0234 144538.3125 202623.9688 212809.1875 187976.1875 52217.64453 0 0 0 167087.625 Cystathionine 0 0 0 0 116860.8594 56699.3125 143695.25 2424219.5 101019.7969 55008.78906 111929.2969 49807.51563 109844.4922 103448.2656 172324.7656 275732.8438 106564.4219 105851.9688 82258.82031 199259.3906 144249.4375 274239.4688 227047.7031 219933.7813 173002.2188 203280.3125 64106.42969 46805.95703 26496.00586 149580.0156 296950 Cys-Cys-Gly-Tyr 0 0 0 0 9880573 11214448 6449144 8356360 5494031 1337101.5 2292203.5 3844707.5 10909648 7574271.5 9847471 8713751 25878060 14330349 8461330 9747826 14635258 15104526 7757640 14395936 2953567.75 14564292 7781948.5 4440444.5 1050878.25 0 12058125 Cryogenine 0 0 0 0 73448.10938 109427.2969 55514.50781 28593.70703 33309.08594 24384.54688 66847.00781 39576.91406 98739.96094 36295.16016 27225.63477 224065.4844 66825.73438 40976.55859 0 99025.72656 56914.77344 0 43193.42969 10212.22754 22205.82813 69138.10156 122635.4375 0 70345.92969 62691.46094 60301.39453 Crotonoside 0 0 0 0 101434.9297 77574.57031 111254.8125 47912.03125 110110.3125 67818.70313 102071.4766 87585.77344 99633.78125 67581.32813 60159.51953 26150.40625 46876.96094 15393.88672 39469.49219 0 83754.46094 37563.28125 64819.8125 44769.37109 55807.33594 68544.89844 39543.30859 66687.4375 74689.30469 75580.63281 67026.98438 CoA-glutathione 0 0 0 0 542264.625 820016.0625 1088749.625 216520.7969 200968.9219 172362.0781 176620.2813 207750.75 520634.4688 213564.3125 299419.3125 1322308.125 377666.9688 80706.3125 286762.1875 194867.2969 396916.4063 465861.2813 517715.625 143981.5625 160872.3438 339486.25 39872.00781 189865.5313 380822.3438 363100.6563 383243.4063 CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) 0 58279.60156 0 18279.33008 10245882 8198074.5 6929680.5 7096378 11178749 7658626.5 7781976 6216253.5 7464728 6562113.5 3822465.75 6854830.5 7891848 5950870.5 1197660.5 4804378.5 5612482.5 3655582.5 6124995 8971444 8794992 7350749 4033794.5 14110209 6979197.5 6163455.5 6811494.5 CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/16:1(9Z)) 0 13996.43359 0 0 7468684.5 6745915.5 5871417 5310153.5 7307105 4148644.5 6255264 5115475.5 5615270 5718054.5 2601677 4176720 4579975.5 2645733.75 1490772.75 2673526.25 3217823.25 3061656.75 3628607.5 3729862 5141984 5601125 3355359.75 9204705 4847244.5 4251255 4590897 cis-Aconitate 25872.54883 0 0 0 642075.125 945647.5625 1492118.125 773529.0625 785396.8125 655749.25 776008.5625 582365.6875 775282.1875 701142.0625 1140793 1209059.25 1202236.375 326232.375 387717.9375 608660.125 377616.125 2223039.75 735508.375 467020.25 481186.2188 279551.9063 465401.3438 2090202.75 4133430.75 4231140 1052491.75 cis-Acetylacrylate 5934.549316 34930.67969 26398.15039 19044.33984 934749.1875 954029.875 1145952.75 335118.9375 695867.375 462918.6563 256949.3281 443254.4375 953439.6875 673020.8125 696762.5625 275691.3125 1128768.75 660370.25 704605.875 721871.875 489372.5313 485953.7188 824154.3125 291583.3438 662614.625 523977.2188 743955.875 758021.625 741878.8125 778175.25 749860.3125 Cholesterolsulfate 0 210800.8281 272253.7188 311387.625 6021131.5 6825131.5 7457558.5 3498362.25 13037130 5040140 5840917.5 6732308 5955254 4062892.25 8989542 6843411.5 9082264 4830401.5 6861071 3457458.75 5376222.5 6961341 11878933 7520869.5 15886743 4480176 4989134 22236632 9675013 10517112 10478926 Cholate 0 257954.3906 254508.3906 303502.5 258368.2344 217629.5625 19541348 775301.625 488896.5 5183852.5 15257633 8452356 550481.875 219325.4688 1374517.375 111295.4922 287377.9063 509965.8438 1681377.75 647077.9375 1345048.375 304059.1563 653395.25 622183.3125 151058.2188 181110.2656 745350.5 811061.75 716441.4375 0 3026152.75 Chelirubine 0 0 0 0 0 0 84478.23438 0 84851.26563 110474.4609 100808.1641 95889.05469 43814.27344 53010.66016 74363.03125 0 0 0 0 0 47585.05078 0 15174.56934 71865.09375 55465.51563 17072.53711 0 17292.60352 37759.82813 41335.57422 43944.00781 Chelilutine 0 0 0 0 681602.25 388059.6875 1363203 586478.875 1197136.25 1365099.125 1179041.5 1375947.375 1196574.5 1358003.625 1420331.125 1224692.875 114562.0469 712857.5 1161328.375 550349.5 1519052.5 1013165.563 1062821.125 1230277.5 1056160 964413.125 176666.5938 500219.1875 1085035.625 1110535.625 1193871 Cer(d40:1) 0 0 0 0 377919.3125 328372.0938 398044.1875 351886.9063 316991.1875 241859.125 426156.0625 306209.2813 345728.8125 334104.4375 344429.75 400147.1875 430867.2188 298605.2813 244936.4844 318870.9688 458164.2188 421165.0625 452579 273063.75 211800.5156 354148.9063 208563.625 201274.5469 352226 368389.1875 384477.1875 Centarol 0 0 0 0 158206.6563 111795.9219 258721.8438 217285.0781 166230.7969 486761.25 376901.125 148601.6094 141261.0156 97498.17188 367344.8125 124612.5391 109316.1484 154499.5938 103756.6641 110429.6719 233726.375 334357.0938 344488.4375 125929.3281 0 50044.85938 217690.75 0 149414.125 166715.375 219465.5 Cellopentaose 0 0 0 0 49158.02734 56967.5625 103649.7656 65559.34375 368079.7813 86636.47656 92609.39063 131766.5781 100424.7734 83149.00781 97465.71875 53987.42578 77989.20313 65185.51953 102783.4297 78016.82031 116812.3281 102885.7188 133109.9375 122791.6094 634720 20752.95508 48763.78125 54766.58984 120018.8516 125901.3906 108169.6328 CDP-ribitol 0 0 0 0 105243.0859 124140.1172 176628.7813 106779.875 196219.0938 96255.66406 113478.5469 80421.80469 121559.9219 71919.09375 138422.6094 107909.8516 60182.21875 74242.67969 132981.4375 92660.92188 124555.6875 115705.2031 124872.4141 149177.5625 136400.7344 82829.55469 60470.72266 71200.10938 106360.9375 138162.2344 126096.9531 Carpacin 0 42152.27344 40343.76563 50698.625 218491.4063 152153.2031 222312.5 69499.875 409667.3438 210477 0 248732.2656 220233.3906 146838.9063 516476.3125 644107.875 271167.9063 227667.2344 113919.7891 632197.75 478848.9688 0 284861.0625 393465.625 209880.7813 281634.7813 324029.125 121126.3516 182830.0469 188214.9375 212794.3438 Carbetamide 0 0 0 0 0 238673.8281 2255737.75 1074133.5 1380960.5 829109.3125 129660.8906 492575.2813 0 245025.2344 745202.125 0 0 577562.875 2022282 450332.5 296223.3125 1794513.75 1207672.125 2018296.375 891605.4375 48787.65234 343278.875 0 804933.25 815698.875 941770.75 captopril 0 0 0 0 237991.7656 84807.91406 221081.4531 148798.375 89117.89844 126688.9609 172861.25 150371.1563 228795.3438 141770.4219 178524.0156 0 43407.19531 366486.7813 292107.3125 121658.9688 224373.125 45645.83594 192845.6719 136155.0313 82974.90625 173115.3906 0 71285.82031 144490.6719 142430.4219 162376.7188 Butanoylphosphate 0 0 0 0 48861.54297 135988.6719 193553.2031 95751.625 208082.75 120508.6875 88409.69531 100132.6328 92158.82031 128387.4922 131103.2188 103745.9453 74557.6875 104718.0078 155081.4063 141024.5156 197028.8438 167241.6094 167104.1406 196926.7031 110905.1875 144982.5469 92704.22656 130285.8828 133508.6563 122158.2578 126875.7422 Butanoic acid 20018.69922 30160.59375 31296.0957 34390.26172 328507.9063 456497.7813 492895.8438 186203.0156 580737.6875 249277.25 122969.8984 200726.2031 184565.3281 175188.875 248353.4688 236069.5625 279147.1875 200449.5156 239752.3125 252774.9531 406633.5 312430.5313 267643.4688 277887.25 314093.5625 362870.625 218929.8594 331510.75 265786.0625 263154.3125 310979.5938 Botrydial 36626.13672 35756.41406 37299.35156 27864.11914 149611.7656 143390.7656 142284.2969 124107.75 108609.7188 140919.5938 135232.5156 124615.7188 103795.6641 87018.92969 187218 69211.82813 151164.4219 88246.34375 188444.125 157888.8281 133306.3906 193715.0469 375277.0938 84201.99219 38243.23047 132450.1094 81216.19531 117919.5547 116512.9844 123985.5547 163458.4531 betaine aldehyde hydrate 0 0 0 0 129160.5078 31832.23047 77239.74219 34954.67578 33698.45703 34129.46875 92294.19531 73414.45313 130099.1953 61629.73047 104491.8984 129690.25 143772.8281 39088.98047 138806.5625 75519.65625 131232.6875 100671.9688 139595.5938 45510.58984 37113.03125 89683.28906 28635.58398 79901.125 92513 83079.74219 89986.02344 beta-D-Glucose 20479.01367 99450.60156 113106.4453 134554.1563 807193.875 790968.125 1258038 1252647.875 1043016.813 1109659.25 1560384.75 1321617.625 1137908.75 870042 990835.875 1057766.125 848133.75 901348.5625 952225.0625 581171.6875 886323.875 917875.875 963782.875 967399.75 519774.9375 557431.875 579607.625 431255.3438 1100070.125 1027149.813 1004277 beta-D-Digitalopyranose 11315.54297 82921.42969 64054.71875 82629.49219 414294.9375 304685.9688 441984.8125 156634.9063 625420.5625 25381.54102 35159.72266 65235.64453 1023923.125 214983.3281 365099.6875 1559939.375 726904.4375 862311 655624.75 1630783.5 713778.4375 256012.8281 1174688.75 93661.27344 817525.0625 317238.8438 569912.875 929466.0625 500161.0313 421202.2188 538432.375 beta-Cymaropyranose 0 0 0 0 129538.3828 606031.8125 196833.75 490769.375 404869.375 62302.73047 123079.2891 159007.1406 455502.5313 125398.6016 299425.5 1342657.375 284553.25 291903.3438 359109.0313 404887.7813 3189051 198564.5 572049.8125 103360.2734 2865396 895263.5625 485013.5938 724512.125 459489.0313 485135.0625 498457.8438 Bendiocarb 0 0 0 0 39562.52344 80197.28125 267256.6563 107492.1172 67279.28906 47767.72266 38089.53906 107067.5625 23669.01953 30594.28906 105659.2031 75390.77344 51664.84766 83873.30469 137824.8438 116879.5 57382.46094 54328.22656 65578.07813 66305.32813 54167.39453 75180.03906 81677.69531 101060.8516 72940.9375 74316.50781 96811.10938 Bakkenolide A 40445.57031 116006.2266 290640.125 155641.6719 244394.4063 267044.7188 158341.6406 188034.3281 1201688 290172.7813 281269.9688 211557.7188 439878.4375 191823.5156 333266.8438 342036.0938 287857.3438 268400.1875 0 532694.125 308688.9375 189223.7031 336287.0313 390111.4063 393721.125 319263.8438 1482013.625 385347.3125 279927.75 217970.8906 304120.6875 ATP 11174.06348 0 9864.027344 16512.47852 202042.0938 27969.15039 188177.0625 63674.62891 128420.8203 132207.3125 204300.2656 90011.98438 98050.83594 128935.3516 84321.07813 293571.4375 171192.1094 24155.73633 38359.88672 27672.59961 17429.18945 178012.8125 64165.10547 69991.02344 22438.4375 26239.53711 0 42749.25391 109666.1094 120348.1172 106697.2578 Asp-Cys-Gly 0 0 0 0 83072.32031 328563.6875 129681.5469 45333.58203 234876.7188 161535.875 221445.3438 222164.625 184481.4531 184111.9688 128450.3828 46155.23828 169138.7656 128008.1641 125740.0391 139382.2031 107236.5938 169647.2969 67620.96094 114758.5391 144240.5469 229351.625 301533.0938 479450.3438 2226471 119151.3828 262519.3438 Ascorbate 2-sulfate 0 0 0 0 121190.0781 102545.4219 121762.2422 191874.0938 123179.8672 134950.5156 196895.4063 109151.6875 90824.28906 58428.02344 159191.8906 114394.0781 57172.64063 135874.8281 137632.1875 110146.3203 144528.75 207573.9844 131016.4609 44813.67188 54166.38281 26556.13477 83443.94531 262940.375 459647.7813 471915.5313 159984.9375 Apiole 125856.5547 248622.0156 240302.9688 257721.3594 376928.5625 998276.1875 363239.9688 366806.875 3857283.5 757581 948250.625 410705.4375 1377264.25 467353.4375 4740440.5 1722036.875 1887993.375 828511.875 1276908.25 1210701.375 1041818.25 534561.9375 2022267.625 2666512.5 673634.5 1740535 9372364 1071459.75 1033909.625 968636.875 964469 Apigeninidin 0 0 0 0 151643.1563 54276.51953 86828.38281 87565.20313 21465.16992 84741.38281 297741.8438 149804.7969 396805.9688 101506.5625 119236.4688 184462.3594 186035.1563 125911.9141 30842.83398 76517.85938 37636.20703 76151.66406 100632.3516 27711.10156 28234.33594 27709.07813 0 296308.8125 255283.8594 220493.5 124886.5391 Anatalline 0 0 0 0 610091.75 239166.2188 931114.1875 255740.6094 692417.125 748212.1875 766922.3125 645912.3125 678340.5625 514979.8438 979894.125 182654.8125 131658.9063 964197.3125 385468.4063 369987.4063 766763.5 288131.6875 590030.3125 1122520.875 511246.4063 786966.9375 363339.375 481144.7813 569644 572983.75 596092.6875 Anacardic acid 0 0 0 0 1053758.875 446244.3125 732016.3125 1982057.625 1640238.375 333835.6875 269286.2813 349665.875 1221011.875 391626.625 2001641 588362.5625 2028930.375 1287909.625 1404827.5 2551560.5 0 2037824.5 1980408.125 1766124.375 223146.1719 0 0 2649136.25 1374513.875 1173754.75 1170861.75 alpha-D-Glucose 20580.08789 140691.4688 151915.7344 162152 520382.25 532473.375 613105.4375 658524.0625 438964.1563 499778.375 716299.625 482922.5938 533968.6875 455870.9688 794640.6875 535720.4375 629993.5625 569395.5625 678759.125 528909.0625 681358.5 593966.5625 634991.0625 264802.9063 248053.25 422594.9688 1029824.938 149714.7969 474236.25 515926.6875 481710.9063 allopurinol 0 37020.06641 38073.83594 46559.33984 386957.4375 565142.8125 513620.5625 343143.3438 419695.1563 358009.6563 395957.3438 375093.625 389028.8125 297179.5 559189.25 750539.4375 621392.6875 330810.0938 511055.75 817881.5625 371585.3125 545170 621502.9375 301209.5 357571.375 193795.5938 296902.6563 272808.6563 399078.8438 360764.3438 396527.9375 Allogibberic acid 0 0 12824.96973 6218.706055 117821.1172 77779.875 127323.9844 61059.34375 61195.10156 78306.75781 73199.85156 85500.41406 85412.94531 83948.50781 47902.35156 62970.62891 57447.76172 53956.92188 77929.35938 65120.30078 59110.51172 47308.41016 77206.41406 63844.82422 41906.83203 75245.9375 53268.30469 0 85163.71094 70148.48438 71877.85156 Allantoin 0 0 0 0 605246.0625 569598.5625 1136140.75 1056019.125 616911.4375 522916 677029.75 434388.5625 584242.75 415515.375 573050.6875 674493.875 665630.25 552659.125 817058.6875 630755.375 742204.0625 811817.75 668610.4375 393878.4688 470843.6875 462686.7813 404035.4063 692464.625 734932.75 772735.3125 687674 Alizarin 0 0 0 0 245483.375 136447.8906 163762.1563 127148.7422 263938.625 130715.8516 201587.4531 125042.2266 195545.3438 117259.1406 138278.7813 115151.2344 306291.1875 175280.7969 84471.15625 373295.6875 146278.3906 66454.30469 123240.0078 210005.0156 155637.1875 169581.9375 131176.0938 138126.75 166022.0156 157088.3125 178901.1875 Ala-Lys-Met-Trp 39170.3125 81456.46875 123272.0547 108944.9453 2871940 3067680.25 2063705.75 1373371.625 1156804.5 2526022.75 1532981 1580979.5 3347751.5 3192018.5 3366362 4336489.5 4828826 3492563 3706136.25 3582110 3507522.75 2759154 2518489 2906688.5 2938118.75 2262767.25 3081301.25 3616709.25 3409091.75 1658762.375 2015141.25 Adenine 21047.65625 73198.80469 97048 76320.70313 2667394 1760533.125 2846506 1631209.5 4034277 1942978.5 6289009.5 2543565.25 2645460.5 2557656.25 785772.625 3242087.5 2241756.5 943606.0625 466219.5 3060965.25 758556.6875 1626331.875 966337.4375 860926.125 2014064.375 3630072.5 4723057 890994.3125 930251.5 2459564.5 2155362 Acetylpyruvate 22292.62695 49119.12109 40360.51953 55685.09375 1644744.25 426782.5938 1427485.5 1254133 555151.1875 726666.6875 1270846 1132724.25 1653613.75 945989.75 1667586.125 736597.375 819947.6875 957767.875 1272158 545715.6875 1049711.375 1026315.688 1405683.875 481085.6563 792161.4375 1139904.75 350190.9063 1521034.5 987833.125 1216321.5 1072935.25 Acetyl-maltose 0 0 0 0 69104.17969 74740.96875 109015.6875 77743.59375 245475.375 81273.1875 122925.8203 156134.2031 149563.8125 44036.71875 0 57491.26563 33152.64063 89636.17188 46309.16797 120561.0469 129495.7422 197669.6875 205421.1563 99582.82031 369099.8438 0 0 82125.60156 116534.0703 127261.6328 146758.2031 Acetyl phosphate 0 0 0 0 75355.64844 81550.41406 129616.1953 71397.78906 125713.1875 60329.28125 68659.78125 61415.49609 70872.35938 49880.02344 91719.78125 49467.52734 73371.20313 71054.03906 158354.3438 108820.6719 78735.32813 145200.6406 182148.125 105830.0313 183955.7344 15580.2373 79899.03906 92249.02344 82747.4375 103847.5313 88863.22656 Acetoacetate 12826.19824 25762.13086 34523.33594 30932.28516 2159807.5 2911327.75 4390375 841557.3125 1891708.375 1377343.875 852284 1185483.25 2152497.5 1544330.375 2111305.5 1021115.375 3052527.25 1438827.5 2858121.75 2745309.5 1511059.5 1850543.25 2501210.5 769093.8125 2341329.75 1074074.625 1392119.25 1775823.75 1549551.75 1604593.75 2194436.25 a Cysteine adduct 0 0 19023.73242 0 1321464 1181735 2883382.75 1447878.25 3853033 6222591 5545708.5 2703807.75 21215904 5322499 3229079.75 2432487.25 31220054 12846505 2455007.5 2888800.25 2594622.75 2816962.75 999466.3125 1106603.5 5068040 6564508.5 19775394 1429122.5 450450.2188 8273150.5 5825964.5 9S,15S-dihydroxy-11-oxo-16,16-dimethyl-5Z,13E-prostadienoic acid 0 0 0 0 1644701.375 411452.4375 1629390.5 2061333.375 2189179 487208 486513.25 454749.75 907901.8125 654773.875 2210709 384882.6875 2921107 1427851.75 2162784.5 2760377 0 3450731.5 3163019.5 1911409.125 552948.4375 0 569106.75 2678258.75 1460049.5 1622837 1281079.875 9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R] 0 37064.60547 40934.11719 0 5226221.5 6859371.5 10594044 3840979 8544090 2693458.25 2111214 3524899 7817603 3438803.75 6439101.5 2014064.875 5324243 3452283.75 10285434 4939326.5 850140 4641335.5 6583088.5 5214702 3341088 184437.6719 3790379.5 8314234.5 3791479.75 3668324.5 4556884.5 8-oxo-7,8-dihydro-2'-GTP 0 0 0 0 357182.75 148558.5156 851258.75 203610.2813 412918.9375 443556.9375 542569.9375 293785.5313 238981.7031 304695.5313 203291.0938 62448.32813 59479.21484 21573.27734 146417.5469 67291.85156 184894.0156 275068.4375 260205.4844 543437 207279.6406 145162.0156 26822.97656 69471.25 0 0 218764.9844 8,8-Dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 0 0 0 0 76947.80469 207397.7969 841032.375 1052555.375 1780815.625 567852.8125 310135.5625 477052.1875 136654.7344 328862.7188 412987.3125 0 0 428467 538897.8125 717019.125 213751.7813 499979.5625 896947.375 1324019 920319.125 0 286601.5938 417155.625 446682.3125 455061.75 431988.75 7-methylthioheptyl glucosinolate 0 0 0 0 0 147508.3281 262466.3438 105477.7188 300120.5625 85959.67969 54084.49609 69310.19531 130246.5 87428.95313 58379.23438 136092.75 0 0 125307.5625 61059.10156 69095.63281 198191.7656 175596.7031 0 0 0 0 1121440.625 1155513.875 1123184 141644.375 7-Aminocephalosporanic acid 0 0 0 0 101721.375 118574.7344 150473.8438 96858.39844 101622.3984 85380.50781 111097.4531 105242.1016 138977.1875 122815.3281 133517.1406 116865.9922 132599.1094 70722.85938 178918.875 103575.2188 197112.5156 145225.3906 204851.2656 90245.61719 81241.57813 210025.8281 112210.0625 164899.0625 133601.6875 130338.1797 115362.625 6-Phospho-D-gluconate 0 0 0 0 442292.7188 425354.0938 2012935.625 585251.0625 1159088.125 772883.5625 262030.9063 1503487.375 252669.8281 908908.375 579916.9375 32696.03516 566585.3125 139723.2813 80336.27344 93971.72656 73177.97656 473620.5625 335568.25 495733.7813 206731.8438 48164.38281 18419.98438 427414.5 858227 934372.75 561725.4375 6-Phospho-2-dehydro-D-gluconate 0 0 0 0 166114.1094 75729.14063 82820.79688 75600.71094 71686.80469 47251.07031 166321.6875 73421.60938 308646.7813 79365.42188 222171.2813 864761.375 787939.5625 174960.8125 55798.21484 371980.75 68155.82031 267193.125 179359.9531 59043.13281 87774.07813 22854.13086 33957.03906 169623.0625 312248.75 317433.8438 181827.1875 6-Oxocineole 10533.03516 191254.5625 167787.9219 196410.3906 577681.1875 551144.6875 528087.3125 400848.3125 581437.5 320530.0313 241513.3438 202836.3594 334820.375 426135.4688 600546.3125 570909.8125 799490.1875 527393.375 205759.8906 645861.625 304717.6875 731082.5 326115.9375 507298.7188 308446.25 297671.4375 777649.6875 781860.8125 475941.6875 438029.9375 592058.25 6-oxo-9S,11R,15S-trihydroxy-13E-prostenoic acid 0 55741.94922 36933.55859 41224.07813 10692328 27969808 29368880 19958160 12330379 4012122.5 2231117.25 6176856.5 8983715 5001920 22133044 4851809 24143688 24843808 57391820 29387144 3250778 25085726 40003908 10510196 7279150.5 273457.4688 21444916 8446570 16438245 17612858 17001770 6-Methylpretetramide 0 0 0 0 2046250.875 2025544 7812133 1159555.125 7051714.5 5814843 5964490.5 5120248.5 3231471.25 4996401 2566205.75 3729670.5 605302 1265620.625 2363166 2560613 2981001.25 1620556.75 1244928.625 4825921 8516571 4849627 548659.6875 1780649.625 3457229.5 3436113.5 3620477.25 6-Hydroxymellein 204168.5469 1678480.5 1655921.25 1926812.125 2627492 2046130 3661588.25 1605317.25 6903236 1671977.75 1635621.25 2253722.5 3134420.25 1892402.125 11306929 11331687 4329289.5 2720611.75 8104184.5 10685537 7596724.5 1623653.375 5311950.5 5009578 2843385.5 3579711.75 10656205 7214073.5 3279447.25 3385745 3600828.25 6-endo-Hydroxycineole 5918.796875 369783.9063 384553.5 440528.25 895038.5 1116135.125 982621.5 551901.0625 1386689.125 718550.25 507959.375 686595.125 767576.125 670063.125 1064186.125 1204666.625 848172.5625 603605.625 682182.9375 822226.3125 948469.5625 623091.25 1020212.813 964852.5 615463.875 669236.5625 1600994.125 1398472.25 640156.625 707807.5625 765901.5 6-Acetyl-D-glucose 4627.562988 0 0 0 178734.0938 176742.7031 288491.0625 175604.5156 342060.3125 187495.9531 250875.3438 405643.5 308219.0313 177744.875 255324.6406 75048.61719 145945.0156 185633.625 239699.7656 228720.8281 158688.2969 299696 313435.7813 168933.9844 310362.5938 52135.99609 194400.7969 293452.3438 296059.2188 308962.1875 234211.5625 5'-methylthioinosine 0 52030.36719 65996.92188 61418.82813 69592.21094 92832.625 96915.72656 33606.17188 154224.4219 59599.27344 57247.06641 53933.70703 71568.21875 47391.59766 101404.1875 98396.24219 132704.9219 84956.03125 79998.09375 169777 85043.69531 42316.92969 55486.08203 85280 86317.46875 153601.625 244140.8438 87362.41406 84447.83594 82208.13281 83166.5 5-Methyltetrahydrofolate 0 0 0 0 136888.0781 194967.0469 377201.8125 148797.25 212054.9375 177618.6719 163458.7656 138346.5 84041.27344 136494.2344 148717.875 55007.66406 0 99416.96094 182741.6875 125030.7422 202011.6719 178920.1875 163964.7031 157595.7969 195399.4063 66854.92969 0 153259.8125 156759.25 188247.1094 141175.125 5-L-Glutamylglycine 0 0 0 0 38282.80469 60808.41406 225204.5 146590.25 230059.7188 115010.9219 102409.3047 150458.9063 40457.34766 67164.76563 166352.4531 37555.61719 0 79452.14063 206867.7656 112806.5859 155234.9844 218934.8281 279033.3438 204198.4844 199261.7656 54559.14063 46642.23438 186329.5781 171780.3906 159806.125 141912 5-Hydroxypentanoate 17310.56641 432966.625 484420.875 541778.125 4597575.5 4715719.5 7435088 7608859.5 1811580.25 1744382.25 1304836.125 5010681 4087018.5 3427539.5 2298999 6345800 5571042 3798029.75 8467584 7611198 1881470 2084613.875 1808661.875 4941276.5 3573583 3545668.5 2482322.5 6636391.5 4672845 4571151.5 5967551.5 5-Hydroxymethyldeoxycytidylate 0 0 0 0 50874.05469 42929.66406 89630.92969 143222.3906 0 48905.89453 152620.7344 79753.51563 58088.66016 46856.19531 33312.07422 47502.09375 26970.625 39053.71484 18991.58398 27586.625 110062.75 77477.54688 75448.64063 14546.19043 0 0 13093.71094 0 65438.06641 54017.50781 56098.98438 5-Dehydro-4-deoxy-D-glucarate 0 0 9311.170898 7149.853516 10696352 4972834.5 14499511 9291638 9032788 12798677 19806532 9264900 12198343 7674487 10355655 10828025 3543597.5 5276561.5 12106106 4240084.5 8662207 11215973 7851969.5 4357709 9007011 3419790.25 1658859.625 7345627.5 11439683 10247672 10039431 5'-chloroformycin 0 0 0 0 408961.0625 223064.6719 414509.3438 435114.5938 564068.5625 408893.5938 526536.8125 245391.4375 806001.625 290236.25 748619.25 2959975.25 1703640.25 664626.0625 476187.0938 1257503.5 331907.7813 1316747.375 708731.875 425630.9375 527868.25 277453.375 737112.3125 1068377.125 1107878.875 1156901.75 764797.3125 5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone 0 0 0 0 124974.8906 569311.9375 113309.4219 116561.0234 326766.625 34555.64063 18369.64063 18207.58594 221872.8594 47079.97656 119094.7344 1393664.25 794025.4375 211118.3438 263839.8125 663521.1875 77094.88281 323258.5625 100528.5547 66521.57031 58286.98438 213827.4375 289822.9063 1000785.125 995882.6875 925448.4375 203388.5156 5-Acetylamino-6-formylamino-3-methyluracil 0 0 0 0 367328.4063 84205.89844 507312.375 213137.2344 278260.0625 367466.25 400594.7813 89370.82813 154825.4219 115464.9375 798721.875 742119.5 320518.875 104452.8984 572427.5 409171.1875 296804.0625 480714.4688 479043.0625 311540.375 151197.2656 61710.23828 44712.6875 0 286023.5313 255713.3906 211970.7969 5-6-Dihydrouridine 0 0 0 0 171687.9219 128035.7891 293661.2813 165545.75 175832.8125 159095.6563 167296.6719 112900.4688 119469.1094 119984.9609 184017.2344 96205.82813 159475.0781 100256.5938 211041.2813 137487.5781 169403.9688 171562.9375 143822.0781 79144.5625 128255.6797 131009.4844 112893.2109 104569.4688 168052 120934.6719 126225.0313 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 0 162155.7188 115792.9219 119945.7266 7113353 5678638.5 10737881 8243055 15659847 6275261 4723683.5 7369524.5 5281215.5 5055627.5 5493122 3977418 9329602 9019249 4166012 13678179 6094817.5 4973638.5 6517060.5 9092674 6810095 5346548 7084147.5 5542440.5 6075094.5 5798725 5770420.5 5,6-Dihydrouracil 5091.999023 0 15755.2666 0 77627.67188 42398.99609 314016.125 108968.25 134274.5938 76686.70313 84628.39844 138833.4844 43439.73438 41996.73828 72168.25 93940.91406 57038.67188 91032.60156 77831.94531 55885.56641 72565.14063 65618.75781 57917.875 96966.60156 45507.42969 40906.4375 31511.57422 146196.8594 94115.73438 94209.25781 92846.29688 5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)- imidazole-4-carboxamide 0 0 0 0 134794.375 213963.3906 269342.7813 141096.0313 515001.875 148348.3438 134803.8906 92656.55469 226404.875 119026.2422 163997.3906 79195.22656 119108.8359 51286.10156 76766.77344 54134.18359 190344.2031 87641.47656 264525.875 140584.75 491372.2188 43027.5625 40730.06641 69170.5 392460.75 418048.9375 212450.8438 5-(2-Hydroxyethyl)-4-methylthiazole 0 27989.06836 34941.03906 32147.66016 679382.375 750731.5625 1218450.875 667079.125 2032357.75 1062336.125 975301.75 969910.25 1112397.125 1026428.5 1478367.25 1113178.5 399178.0938 800465.625 95678.26563 370762 496226.5313 200709.0781 318068.5 1969428.5 641299.9375 522739.125 1003985.625 1049607.25 767055.8125 1032305.875 1070120.5 4-Pyridoxate 4024.335693 34348.12109 30989.6543 30468.84961 583380.0625 399771.1563 341729.7188 1132202.75 601761.5625 806886 522431.0938 229914.2969 310294.5625 543920.4375 694712.8125 328616.5625 459011.7188 473262.4375 478423.875 393626.9688 376402.1563 549285.75 661431.8125 253172.5156 334345.2813 371974.25 1818833.625 268317.2813 493577.8125 503506.1875 632240.25 4-Oxoglutaramate 16187.63477 35921.01953 35703.58203 32639.96875 306534.8438 1026420.75 408205.8125 308370.25 204032.5938 177362.2031 269393.2188 328102.875 201914.2031 207837.5625 235133.375 517698.1875 374810.8438 143080.6719 269244.125 498557.125 115450.3984 175811.1563 150847.6719 171953.4531 157555.3125 172072.5781 348448.8438 118499.0547 291922.1875 282264.1875 295491.5313 4-Methylene-L-glutamate 0 0 6542.636719 5100.924316 457678.125 594948.6875 782598.1875 432760.0625 1038832.938 480843.2813 487015.0313 315299 544921.375 478722.75 665920 781490.25 892401.5625 865343.5625 591331.5 1334091.5 1094394.5 814874.75 803499.9375 803166.6875 791631.5 951778.8125 923205.1875 253160.2656 661107 650512.1875 739062.25 4-Hydroxybutanoic acid 13277.67871 48884.32813 55808.74609 48475.30469 3691082 4914928.5 855151.5 1448122.25 4476901 3876930 5057951.5 2046434.625 1368676.125 1148962.5 1548431.125 1064773.375 936826.3125 809290.125 1188751.625 1711119 5831021.5 11034743 2799103.75 748173.375 537326.5625 444038.4063 4367720 3671658.5 2709082.75 2444560.75 2276231.5 4-Hydroxyaminoquinoline N-oxide 0 0 0 0 86512.04688 111299.0547 173348.1719 71219.74219 20273.93945 43478.94141 101347.1953 86444.82031 97529.35156 75246.5625 98527.49219 74866.42969 168177.5156 46261.03516 76612.47656 38779.25781 61227.60938 88267.6875 55223.93359 14087.40234 15419.68945 76568.88281 88644.94531 0 92462.42188 89895.82813 93504.0625 4-Hexyloxyphenol 62843.04297 84082.14844 83960.71094 80781.5625 350733.6563 279161.875 273257.5938 171427.6563 781000.0625 286543.5 263432.4375 228639.7969 332039.2188 231367.3594 922716.375 825081.8125 463176.7813 389389.9375 195263.4375 1160240.75 610561.875 252565.2344 516318.3438 826867.9375 492897.125 467187.4063 999486.5625 614901.75 350430.5 396632.25 361391.4688 4-Dihydroxyethyl-8,9-epoxy-enediyne 0 0 0 0 215053.8594 36451.64453 73875.86719 123899.6094 76751.76563 49197.22266 231318.9219 134241.9063 102944.9219 56896.20703 78003.52344 37754.61328 75736.28906 28939.32813 48615.28125 58805.4375 30933.91797 57115.01563 82297.07813 65396.82031 38345.26563 10453.90039 0 28007.53125 69290.75781 82251.1875 69415.66406 4-Dedimethylamino-4-oxo-anhydrotetracycline 0 0 0 0 15080.3877 483256.0938 87392.28125 80400.77344 317799.0938 55192.07422 0 33524.65625 0 34390.05469 63271.70703 386285.7188 144782.4531 93322.07813 89162.60156 691819.5 96640.85938 74607.46875 102088.1719 115017.7109 133970 128571.6094 233033.125 0 126540.4922 126862.0938 138926.2656 4-Amino-4-deoxychorismate 5012.198242 0 0 0 69994.51563 46628.77344 68847.21875 0 12889.52246 46109.93359 34216.71875 62611.90234 127979.5391 92417.8125 32569.73828 110267.7656 192842.7188 40957.52734 17076.82422 58202.53906 15678.04004 18225.4707 35334.4375 13249.01465 0 60513.65625 68965.75781 0 65568.75781 69935.42969 67206.22656 4-(2-Aminophenyl)-2,4-dioxobutanoate 102361.4844 105918.8125 138464.875 97672.84375 3358403 2090793.75 5424403 3267094 4051356.75 2538452.25 1618675.5 2502882.5 1906352 1614785.375 2286033.5 1985595.625 3920405.5 2675929.5 2174165.25 4923824.5 2213564.5 1949460.25 2219123.25 3654848.75 2926266 2072684 3120346.75 3516361.25 2855632 2632754.25 3184628.5 3-Ureidoisobutyrate 0 67171.59375 66209.1875 60653.80859 259617.5625 331143.375 605895.0625 501563.8438 427308.125 401573.9688 683054.25 388790.0625 343919.2188 261546 332021.75 348627.4688 211569.7031 240862.6406 475230.0313 396202.0938 347201.4688 494081.0313 513468 341600.5313 684488.6875 291483.7813 202738.9063 500771.4063 377214.0313 316005.25 350840.875 3-ureidoacrylate 22776.92773 30950.75195 31512.71875 33020.78125 325154.5 284559.5 360146 243007.0469 225674.5469 156500.6563 200566.875 189796.7031 193506.8281 170099.2188 226633.2969 240635.3125 242603.625 211121.2344 249493.7813 232175.3906 243823.4844 273346.25 251106.0781 100853.0859 133941.9063 239660.7344 179159.4063 103269.4922 239712.9688 287764.4688 223160.6719 3-sulfopropanoate 36611.375 11205.87988 20615.17969 17739.875 87864.8125 128332.0234 183477.2969 96030.71875 219815.9063 106083.5156 143703.4375 88603.25 110241.6953 90348.90625 124532.125 206530.3281 140358.5781 155230.4688 135998.5 127550.1406 171836.0938 549570.5625 266423.1875 110499.9609 161168.875 129482.6328 169685.4063 0 243448.2656 274888.125 148601.8125 3-Succinoylpyridine 0 0 0 11315.37402 256961.5156 246795.625 270897.9375 41046.50391 154425.9375 156168.1719 143894.9688 203793.125 681120.8125 490207.875 175160.4844 777579.6875 1202688.5 352200.2188 263336.8125 505740 138452.2813 330970.625 179377.0781 158017.7344 126442.8359 314370.9063 581107.6875 307225.125 320973.2188 349909.9063 401982.25 3-Propylmalate 65203 49983.80078 55534.48438 55609.89063 80701.64844 69505.84375 81967.875 70215.52344 74085.375 60873.76953 55918.01172 62922.34375 70398.83594 68086.02344 105084.9844 112727.9063 120454.1875 65333.33984 104844.1797 88478.67188 85733.42969 92351.17188 85768.85156 60719.97656 70184.64063 83757.50781 108818.0156 28842.12891 81423.88281 73397.07031 76054.30469 3-Oxopropanoate 17426.60938 27018.08984 22939.29492 21538.77148 244506.7031 127993.6953 349450.2813 204626.8125 258332.5313 344991.7813 327082.0938 154154 169911 186775.5938 428331.5 351257.4375 191010.4844 157598.7969 314717.5938 216586.7969 266782.9375 273814.4375 260861.9531 386134.1563 231532.5781 167434.8438 120388.0938 307689.9063 233047.2344 263155.0938 220553.5938 3-Oxododecanoic acid 14488.53516 340362.0625 316155.75 300684.2188 861005.1875 748223.1875 897219.9375 401359.0313 1155943.375 643660.25 396854.9688 496712.0938 906841.375 549703.125 1134667.375 1630666.875 962149.25 807184.5625 340759 1290873.625 803911.625 637149.1875 1160777.375 801357.4375 716253.875 773517.5 2044494.75 1458632.875 772339 828665.75 739593.9375 3-Methyl-2-oxobutanoic acid 18710.53125 114029.1563 88817.72656 92485.73438 176846.8281 138990.1406 146477.0938 103261.9609 216833.4219 112105.5703 110425.0859 126298.0234 182603.0156 116773.75 128617.4063 184900.2031 287356.9688 186040.3281 161859.5156 300731 180261.3906 108931.8359 126058.5156 140942.3125 116806.8281 201021.9688 436376.1875 149266.9375 142723.6719 143991.0469 152034.9844 3-ketothreonine 9165.223633 9562.938477 9013.433594 8958.302734 191393.6406 209238.1719 265838.4375 206008.4688 132366.3125 132181.8594 202644.4219 149549.3594 122118.7656 125231.8125 179791.2031 130690.7578 100430.0391 60937.50391 157465.0625 129325.3672 96607.53125 178220.375 139505.8906 160891.4844 135834.3125 62571.05078 75782.72656 89578.60938 136991.8438 130221.2422 129028.8438 3-Hydroxytetradecanedioicacid 0 54091.00781 67665.90625 93899.96875 193787.2188 103840.6563 344668.5313 86087.9375 253503.6406 85323.64844 116680.5469 80880.33594 198278.1563 102964.7891 307481.3438 415006.4063 321774.625 127661.9219 269520.0625 385705.8438 158923.7969 80177.19531 159239 163850.7188 141814.5781 253128.9375 279837.9688 0 183977.7656 256258.5469 162623.9063 3-Hydroxysebacicacid 28015.48047 30188.77539 33299.44922 29170.80664 59450.87891 61086.5625 101993.3984 47872.32813 55750.39063 55933.44141 69107.74219 57344.99609 61663.36719 62729.99219 108315.25 135343.6094 77863.23438 89364.21094 89909.79688 77088.17188 55880.22656 55647.84375 58901.71875 60696.65625 65634.90625 68709.28906 111374.9609 36128.75391 54172.01172 56905.65625 62045.28906 3-Hydroxypropenoate 19270.54297 32112.52148 31775.1543 27772.67578 168806.2344 109706.0078 221673.9688 73344.28906 67951.1875 194653.2188 408055.9688 125970.0469 105844.1172 99872.25781 137045.7969 206422.0156 120035.8672 65522.25781 140786.3125 86225.16406 96343.51563 124430.9297 72768.60938 109150.5469 61809.47266 131860.3438 94494.07813 218530.3281 137328.3438 127642.3984 147513.9531 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 0 0 0 0 91644.53906 86757.71094 110431.4297 78183.19531 50931.06641 91859.11719 72090.42188 68490.57031 110178.0234 96233.14063 98606.92969 64738.62891 94593.55469 46516.59375 78370.86719 58037.45703 71592.17969 81282.80469 95951.25 47306.80469 41416.58984 113568.8359 151556.625 89869.04688 86249.6875 90557.57031 83233.65625 3-Hydroxydodecanedioicacid 59612.78516 112590.0078 114367.3672 127648.2109 223884.9844 223438.6875 319123.0313 284813.3438 440030.1875 143963.9375 148480.2031 119042.1406 213897.5156 151915.9063 491195.3125 473833.375 543094.6875 392344.7813 484111.125 603510.25 290969.6563 377172.3438 503292.375 234785.9375 232812.2031 212424.2344 600367.75 309530.0313 286171.2813 270522.2188 344578.8438 3-Ethylmalate 85265.5 101963.2813 87035 84353.47656 685139.625 713305.625 1052236.125 534335.5625 1149743 659957 938910.6875 1245495.25 1048849.25 741156.3125 657133.375 507221.5313 821211.1875 671327.0625 759469.6875 847945.75 512693.2813 951706.25 1024741.5 574189.125 1016459.625 864391.625 5806980.5 1077847.25 1077451.25 1047738.5 827380.5625 3-Deoxy-D-manno-octulosonate 8-phosphate 0 0 0 0 18155.75586 20684.24414 58026.76172 61238.41016 0 116108.6875 127147.7734 75720.32031 24320.49219 71212.32031 31809.00391 0 23500.62109 0 0 0 0 45190 0 8828.008789 0 0 0 0 44789.89844 45779.11328 34086.36719 3-butenyl-thiohydroximate-O-sulfate 0 0 0 0 129816.7578 130247.0938 95314.61719 71401.16406 230390.7031 0 0 101634.1172 81997.0625 75187.53125 0 193471.9219 187029.3281 90296.76563 0 183021.6875 142120.9688 126205.1406 94963.07031 0 0 33749.32422 0 144549.9531 98330.10938 121139.3984 163434.2656 3-beta-D-Galactosyl-sn-glycerol 0 0 0 0 159977.8281 184085.375 341925.5313 739581.0625 226040.1406 123053.6172 182696.3438 101326.9766 265149.2813 131086.0938 247103.375 337512.5313 357771.0938 265950.9375 264691.6563 439395.75 634286.1875 363525.8438 591332.8125 227534.9531 184904.3906 191936.7031 143501.9219 188178.0625 192090.5313 105676.2422 355968.7813 3-Amino-1-methyl-5H-pyrido[4,3-b]indole 0 0 0 0 55858.625 24585.85938 118936.0859 27642.75391 75561.35938 78364.57031 121881.8438 83311.72656 70100.00781 65270.01172 144046.7344 24902.55859 0 79049.90625 70329.8125 34447.09375 104948.5078 50991.78125 114359.7656 90127.54688 75631.67969 87737.95313 27784.31055 31504.77344 69070.95313 71935.45313 63886.01563 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate 0 0 14026.60547 0 41144.03906 0 3787816.5 0 87917.0625 1163055.125 2720280.25 496602.5 82901.04688 38822.97266 0 0 0 0 289480.4063 0 170712.8125 0 86906.10938 0 0 0 119833.375 56391.66016 105389.0391 161526.1719 469769.1563 3,6,8-Trimethylallantoin 0 6858.281738 15593.89844 4741.25293 176264.1094 112565.625 216302.9375 0 306351.3125 192447.4063 115859.4609 135538.5156 112507.4141 103059.4063 169310.5938 79846.83594 320519.625 179697.2031 173927.6406 372071.5938 77931.74219 117413.7344 165242.7656 249186.3438 164328.9219 189085.7813 269053.7188 120727.6953 179827.4375 165396.8281 157870.7656 3,5/4-Trihydroxycyclohexa-1,2-dione 6093.958496 8141.771484 6736.413086 7779.989746 35783.49219 10890.66699 280177.4375 170957.5 469358.8438 181601.6094 463224.4063 221987.8906 28542.47656 47993.5625 129016.8672 25083.81641 12557.75586 42642.69531 48561.73828 12971.84277 141946.0156 131195.7969 125623.0703 75627.625 143748.3594 20143.00391 15089.1582 68953.72656 79565.85938 89975.21094 87271.67188 3,4-Dihydroxyphenylacetaldehyde 23271.33789 109858.3125 111178.0078 96562.92188 203458.9375 178746.2813 241647.5469 123986.5 308313.9063 102450.2188 70898.64063 261144.2969 237740.9688 124072.5313 291198.7813 299960.5 207800.4219 188164 150383.125 385248.4375 277070.5938 97770.76563 245304.7031 300688.125 218028.875 262925.375 505872.7813 343261.125 201186.2656 81551.5 257772.1563 3-(Methylthio)propionic acid 0 0 0 0 0 0 336308.3125 450384.8125 0 0 0 0 0 0 110648.1875 541723.1875 1024717.063 0 393108.8438 197685.2969 0 0 0 178419 55293.84375 276189.5938 172957.1719 0 196448.4375 182326.2656 139469.7969 3-(4-Hydroxyphenyl)pyruvate 5829.515625 8744.614258 8595.379883 9715.026367 34963.10938 133077.4219 84332.9375 969013.4375 751564.9375 50429.77344 47123.26172 67363.23438 33504.30469 38559.24219 100234.4922 63147.53906 67395.94531 47978.75391 48191.64844 120826.4922 69227.25781 52124.74609 77732.19531 703197.8125 773176.5 47621.61719 56506.52734 200636.5625 202981.75 202667.2969 204198.1563 3-(4-Hydroxyphenyl)lactate 0 6717.084961 7570.649414 14647.94336 973037.75 751597.4375 1803705 7784316 1014743.625 727248.125 627966.0625 1171704.5 458879.9375 428811.3125 910127.8125 900829.625 1121608.125 869529.9375 1064144.5 901384 821640.375 758704.6875 758385.125 1106083.75 1398327.875 652586.5625 602086.8125 1169284.5 1348734.75 1307214.625 1353415.5 2-Protocatechoylphloroglucinolcarboxylate 0 0 0 0 575945.5625 438942.6563 1024859.25 494310.7813 663400.75 600877.8125 471245.3438 594229.3125 671057.1875 705519.6875 724135.0625 710359.125 1221810.5 652343.0625 590946.8125 770956.6875 458262.375 634618.0625 824326.25 1100128.875 509127.1563 194494.3125 350748.25 0 742859.125 700395.75 792469.9375 2-Oxosuccinamate 0 106496.5547 110941.5391 117771.4688 1962023 1420345.125 2351367.75 1183589.875 3200825.25 1323597.875 1239724.5 1545376.875 1031973.875 1183141.125 1765209.375 1388225.75 2223788.75 1652728.25 1795304.5 3569888 1675985 1283959.75 1763246.5 2007870.5 2086661.75 1472258.875 1880948.25 1341644.25 1568855.125 1604974.5 1716811.75 2-Oxoglutarate 22969.38086 11440.06836 11690.5127 14526.0957 110086.9844 190639.25 192430.4063 94861.20313 136714.2031 214393.5313 1063207.125 132198.0625 261668.4531 335560.1563 90293.1875 433283.8438 151662.1563 78891.03906 108164.0391 165109.25 90713.39844 190015.0938 113355.3594 167919.1563 110047.8047 173092.2031 123964.125 344480.5625 287421.5 310290.5313 221262.5313 2-Oxoglutaramate 14130.0459 66480.00781 61859.42188 75164.04688 1935083.625 1460237 2396788.25 1697885.75 3381362.75 1671112.375 1176837.875 1297864.5 1125183.25 1069929.75 2034847.875 1974225.5 3027651 1762347.5 2043868.375 4066867.75 2179245 1214904.25 1819930.375 2764517.5 2503144.25 1992879.875 1976806.5 7170542 1888079 1977112.75 2049792 2-Oxobutanoate 12147.09668 38146.34375 45831.65625 40416.96094 11036017 9764338 12450481 4042879.25 7305010 6142427.5 6066184.5 5867831 6250797.5 5152483.5 6464596 6620623.5 5639245.5 2942419.5 5330672 4330037 5749997.5 4643835 5468960.5 3969124 4544974.5 6813548.5 4074851.25 4984024.5 6251196 6175662 6502493 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose 0 0 0 0 48959.72266 47660.30859 55039.34766 34360.96094 78193.27344 83125.42969 87884.69531 100416.4219 124184.0781 73598.63281 74805.3125 0 132052.25 36616.23438 44003.5625 59401.09375 13580 90084.20313 59152.67578 36103.83203 47408.25781 0 38345.63281 48783.32813 57216.3125 67918.46094 58246.65234 2-Methylcitrate 11179.98633 0 0 0 54591.62891 59316.45703 281498.8438 39298.89063 84963.27344 53874.63281 75051.21875 46306.4375 26439.9375 46869.35938 58469.87891 104107.9063 144000.6719 45865.4375 85595.47656 76783.34375 83003.73438 116394.3281 95540.35938 35686.05469 37705.60547 49131.41406 39487.62891 0 157401.4375 147954.0781 92862.01563 2-Methyl-3-hydroxybutyricacid 22145.82813 38667.53906 36091.30469 35588.46875 316902.9375 381695.0313 605802.875 724870.8125 168230.0938 115642.9688 115590.9531 476496.6875 431608.5938 343526.0625 173207.4531 582513.6875 617842 413487.7188 524121.4375 696596.875 176688.2813 228678.5469 164842.2813 379172.5313 268507.375 376542.9688 146446.4063 199637.1094 362216.5 318054.7813 299788.9375 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 150551.8594 184055.5 195049.1719 209471.6094 231187.5 237659.5469 304542.5625 222823.1094 249573.6094 225777.5156 169718.9063 215762.9219 243895.2344 188554.9375 286556.75 259163.125 199926 276441.0938 297061.5313 177842.3281 239532.6719 289225.7188 329791.125 269541.9063 180629.0781 240907.4375 263485.875 98608.85156 211957.2969 204250.4375 353162.9063 2-Hydroxymalonate 3571.203613 0 0 0 36273.19531 136347.875 39311.57031 77335.75 73251.91406 16015.3125 7500.942871 14679.26465 40686.98047 26597.83203 42480.82422 114473.8281 85994.21094 27853.36719 95528.59375 83447.30469 26229.99805 115748.1563 97185.49219 8852.945313 10455.75293 28169.90039 26260.11133 0 129498.8906 138288.8281 73107.64063 2-Hydroxyethanesulfonate 0 55522.07813 60834.91016 56482.82422 1589744.625 1696161.5 1888769.75 1682347.75 1001824.75 970384.9375 1286468.375 1083860.25 1289547.25 715916.25 1258643.25 1146502.375 823198.25 1175062.25 1241096.25 1117895.75 1284788.5 1456561.25 1222554.25 627690.625 738029.25 588578.625 663171.375 402244.4375 1137177 1187122.875 1211506.5 2-Hydroxybutanoic acid 20026.77148 87776.32813 71976.67188 87994.25 637281.625 565746.25 760452.0625 1605929.5 714442.125 798719.625 767249.8125 700824.125 850965.8125 475992.3125 462505.0625 988229.4375 811348.4375 455271 570329.875 780336.4375 526727.1875 666014 427948.4375 556100.875 233109.6094 430876.5938 506773.9688 1388435 634924.3125 645351.5625 681801.125 2-Hydroxy-3-oxopropanoate 0 5886.515137 6902.938965 5062.619141 174036.1719 117867.4453 188122.875 100151.0547 75219.91406 141442.0156 109547.0156 223330.6094 259578.9219 234039.9844 233288.8594 133565.3125 272683.0625 156679.1563 300676.0625 106035.625 116631.875 189788.125 236109.5781 72786.04688 52091.94141 118138.4453 85710.25 267210.8125 167137.0156 188433.0781 212372.8125 2-Hydroxy-3-oxoadipate 0 0 0 0 917019 416121.9063 883859.375 849642.9375 480581.0313 575497 620802.375 824327.4375 1090751.875 801307.625 965677.125 509356.4688 794176.3125 991956 370587.9063 433016.375 1295309.5 373420.9063 1248935 479240.6875 601691.875 662669.3125 134932.6875 14632.82715 706622.5625 715114.5 788640.125 2-Hydroxy-2,4-pentadienoate 12150.83301 34930.67969 26398.15039 26086.63086 1421909.25 1268482.625 1790105.625 359870.5 891265.5625 710927 463930.7813 762593.5625 1247160.5 948914.25 1125208.375 348509.75 1524005.375 877613.3125 1110505.875 1006681.625 643516.4375 684514.75 986194.875 377801.4688 898052.125 685010.5625 968664.0625 1148095.125 997873.3125 1122463 957795.375 2-Formaminobenzoylacetate 117427.0234 0 0 0 164052.9844 124286.1406 250029.2656 273476.5 368285.125 156384.1563 129750.1875 179888.6406 141539.3906 145032.8906 127671.0781 128876.5781 297920.4063 218269.9688 77753.5625 326750.8125 157239.3281 121657.4688 136980.1719 283733.5 177838.0313 183455.9844 143924.375 119369.9688 134120.2656 122144.6953 113717.7344 2-Ethylhexyl phthalate 95203.02344 110899.2578 116102.1484 108602.2891 136209.5938 134395.2344 142376.8906 139646.6406 171530.7656 134421.8125 127393.1406 133045.4688 127102.2734 124179.5859 137823.7344 142294.4844 130397.3047 123201.9688 174232.9063 141686.0156 181843.0156 135180.5781 146588.0313 133438.7969 143543.6875 120260.7813 125192.0391 177523.4688 132590.8438 136980.25 161972.6563 2-Deoxy-D-ribose 5-phosphate 0 0 0 0 102839.1953 191637.5313 84329.23438 85762.15625 0 0 0 44320.42969 147415.3438 73447.74219 0 143478.6094 196295.6719 92021.97656 91280.92969 100820.6484 117272.5859 47044.69922 123129.5234 31796.60938 58821.42969 140309.0313 162906.7813 128087.2344 164448.6875 152525.9531 118434.4453 2-Dehydro-D-xylonate 4868.988281 76157.125 102696.2188 91003.77344 935592 7275337 1166710.875 627385.3125 2717564.25 747196.4375 343426.4688 471797.5625 2574592.5 1237919.875 736597.8125 8587781 23509014 2391230.25 3214148.25 14550095 673542.625 3215686.25 1327280 715936.1875 299611.25 3695608.75 17124552 1619158.625 5224657.5 4937216.5 4900614.5 2-Dehydro-3-deoxy-D-glucarate 5890.424805 140200.0469 192400.9688 171206.1719 3054801.5 1218189.5 2852565.25 2500396 994684.375 2931759.5 1861008.625 1980007.25 4929406.5 3078000.5 2949136.25 2818730.5 2054533.875 3178457.75 4519145.5 1757161.5 2594898 2709880.25 3248696.25 1999981.125 1298466.375 3977503.5 1177361.125 1240897 2592479.75 2633876.5 2455639.5 2-C-Methyl-D-erythritol 4-phosphate 0 0 0 0 17259082 17525316 32466874 2835798.75 9900490 10486343 6712425 9126574 14487897 9441586 12851640 6117738.5 19543664 7884819 17007442 17485162 7003642.5 9610924 11630181 3796086.25 8774452 6718195 10602570 9654027 15934353 15195614 13601297 2-Butenoate 8910.051758 0 0 0 90621.41406 109055.5703 113815.0781 157932.5938 48063.73828 62009.03125 80607.71094 139303.9844 65930.80469 37423.87109 174412.3594 101250.5313 86282.51563 52337.39844 175818.8438 128102.9141 185964.3594 203241.1563 306022.0625 126390.2969 71428.59375 59304.73438 54977.42188 203317.8438 213806.1406 193936.8281 125021.4531 2-Aminobutan-4-olide 3305.032959 14759.77539 14748.11719 17715.91406 94695.09375 129790.1172 252776.8281 125845.7188 165078.6719 105999.3984 99844.89063 63091.59766 126605.7813 119771.8516 133783.2188 139081.0781 152172.7344 93718.53125 229084.3438 131351.125 107585.0859 224950.625 198840.25 73792.07031 173263.4844 67317.28125 79176.61719 159062.7656 171064.0938 197967.4531 177619.8438 2-amino-5-methyl-muconate semialdehyde 10009.71191 16806.50586 20296.82227 14189.28418 151537.9688 135706.25 119379.6719 107259.8203 124918.0781 115704.9375 102207.1484 40248.65625 75646.83594 64168.02344 101130.6953 91614.78906 101399.2109 56854.22266 71058.10156 82547.04688 64724.42578 94997.49219 75910.70313 53563.25 53901.73828 108195.3125 150642.1875 76365.03125 85530.98438 92271.99219 89728.5625 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine 0 0 0 0 208148.9844 167831.0156 305366.5 217028.875 316313.7813 232002.6406 171634.875 199483.8594 194090.5781 161633.6719 228644.0625 88971.53906 123412.3672 104873.3984 172014.5313 156080.3125 177561.3125 229099.6406 275801.375 169453.8125 318222.125 146615.75 78519.57031 98550.8125 196251.1094 209709.375 189717.2656 2-Aceto-2-hydroxybutanoate 180569.0469 225237.6875 232824.6563 227386.0469 285956.4375 320304.375 353739.5 266318.5 378316.375 290378.1563 357003.7188 246995.5313 281036.3125 264213.9688 354343.5 451994.7188 376449 354214.4375 322544.4375 362684.0938 419424.5938 268811.6875 315254.8125 283516.5938 283940.3125 399092.1563 533732.5 333820.25 323087.2813 338448.7188 335768.875 2-5-Furandicarboxylicacid 0 0 0 0 200720.8281 51086.52734 149293.1406 225112.9219 75728.84375 30933.43164 65894.65625 61952.9375 117523.0391 50841.29297 137135.6563 60862.14844 40685.1875 36612.14844 48083.70703 19876.38281 66723.15625 98855.70313 163690.8281 22252.7207 52902.12109 63814.19922 17574.41016 30575.97852 78486.625 71340.35938 85820.28125 2,5-Dioxopentanoate 38442.53516 191043.9844 199920.4219 195069.3906 2178428.75 909698.25 1871765.25 1648903.75 1137542.25 1641581.75 1943394.5 1344801 2864220 1907081 2074379.125 1660218.625 1510619 1804441.5 1918269.75 933074 1709075.5 1370506.25 1716575 1110675.125 876172.3125 2232249.75 836264.8125 1031826.813 1701211.875 1812739.625 1728874.875 2,3-Dimethylmaleate 43627.71094 107738.5078 136179.3125 161460.6406 185073.6406 185014.4063 810265.0625 270827.9375 421721.6875 366199.4688 129327 202266.375 180747.4531 161691.7188 284458.4375 327196.9063 206417.6719 206978.9531 547498.8125 170961.9688 245015.6563 268078.125 200118.0469 210664.7656 449806.0625 248898.3281 388544.625 133980.9844 161208.125 149062.4688 166295.6406 2,3-Dihydroxycyclopentaneundecanoic acid 5355.084961 80842.60156 83589.09375 100115.1406 692392.25 505479.6875 1073786.875 610768.6875 752529.875 503965.4688 725253 566585.625 597945 446846.9688 934593.1875 671162.75 593637.4375 475838.8438 628368 523647.625 551510.5625 687203 500596.125 370777.375 369583.375 416380.8125 531831.0625 195874.25 476494.75 454972.8438 239077.3906 2,3,4,5-Tetrahydropyridine-2-carboxylate 9849.114258 8579.084961 10363.36133 11000.21289 92082.34375 39514.14063 133329.9219 71067.33594 116693.3281 128354.8438 336324.2813 161835.2656 74526.22656 120352.5703 123933.5 30720.86719 47912.65625 52701.06641 75541.0625 61675.91406 122266.8438 91459.17188 127494.4609 144673.1875 121022.2813 222867.7969 30258.80273 102606.2891 140073.7656 130239.5781 108029.6953 2,3,4,5-Tetrahydrodipicolinate 5915.068848 0 6632.696777 6276.866211 47628.03906 45779.94531 73977.24219 41120.24609 112415.2656 52218.83594 39764.89063 34609.06641 43534.16797 36762.41016 63073.28906 51764.13672 48755.85547 62595.43359 58417.78906 57793.62891 86652.14844 96267.09375 82057.51563 89818.82031 117297.9219 57752.56641 53802.82813 42113.12891 59788.44922 69284.11719 77457.74219 2-(Acetamidomethylene)succinate 3554.427002 0 0 0 0 162331.8281 65971.23438 0 0 0 0 0 0 0 0 49309.17578 135597.6406 0 128605.2422 124962.5391 0 118887.9844 122188.0234 0 0 0 55571.84375 327589.5 370057.4063 390112.2813 71060.29688 2 -(Butylamido)-4-hydroxybutanoic acid 12173.96582 46277.41406 28748.75586 41821.91797 450243.25 56440.27734 395469.125 408053.4375 720086.1875 659677.1875 264201.7813 202553.5625 31018.74609 130239.7266 552272.6875 523608.3125 265421.875 133575.0625 622088.3125 440547.5 943625 525930 433407.875 758745.125 46867.77734 424977.3438 304245.375 801103.6875 343659.3125 409354.7813 574263.5625 1-thio-beta-D-glucose 0 0 0 0 93668.52344 62699.21094 327118.875 64837.87109 68065.91406 83427.70313 164541.1406 90529.44531 94846 79990.92969 130441.8516 112784.8125 134377.5938 58749.74219 127905.2969 72537.54688 83435.27344 148544.9844 127650.9297 61096.98828 42262.35156 61879.40625 104072.7734 76077.17188 91772.91406 101578.3594 94757.625 1-O-Methyl-myo-inositol 6484.039063 9871.021484 8939.938477 9878.62207 319785.7188 351981.2188 747344.625 474553.75 806364.8125 547438.75 580441.5625 600754.3125 508597.8438 424450.2188 567305.6875 429900.5 396245.125 401404.0313 723855.9375 648166.625 780268.1875 601393.1875 479666.625 491168.4063 1773995.625 247123.6094 192556.1563 526900.6875 528371.3125 524127.7813 532582.125 1-O-Hexadecyl-sn-glycerol 0 138308.1406 73134.74219 67576.85156 1403355.5 916077.4375 1321412.625 380812.3438 690415.9375 1600086 1634460.5 1373059.625 755682.75 1240048.625 1351366 1661989.25 1496487.625 730916.8125 1995668.75 1830154.375 1933399.375 1831252.5 1294412.125 1229461.875 456025.3438 970950.0625 336981 1890120.25 826471.6875 1352600.125 1240871.125 15-Keto-prostaglandinE2 0 0 0 0 1143320.125 185559.4219 999831.9375 1413592 1688988.625 101149.8984 287795.6875 359765.3438 499317.875 291996.6563 1516086 310105.9688 1568671.625 788545.5 1656118.5 1661933.125 0 1548480.375 1349407.5 658351.75 710079.75 171979.3281 634354.0625 854238.875 964942.375 821011.0625 1039753.063 12-Hydroxydihydrochelirubine 0 0 0 0 1597258.25 1488533.75 2737174.75 7101750.5 2676810.5 972778.125 748580.625 1004127.5 538699.75 570450.125 734420.1875 800421.625 1130888.5 689282.375 984600.875 1386260 2951267.5 1461266.375 1954978.25 1603548.875 2186347 1315480.75 1028666.313 1687672.375 1505157.125 1786258.75 1509686.625 1-18:2-2-18:2-monogalactosyldiacylglycerol 0 217709.7969 294216.7813 389214.5313 4918251.5 6092233.5 5662614.5 4590308 4640098.5 6178372 6847114 7002836.5 7849972 7238964 6730930.5 6139676 6714115.5 7203554.5 6607309.5 7185385.5 6103570.5 7532732 7659313 5135888 4708548 6974640 5910092 5364733 6881897 6446889 7531643 [ST hydrox] N-(3alpha-hydroxy-5beta-cholan-24-oyl)-glycine 3-sulfate 0 0 0 0 0 0 6096122.5 932908.4375 0 10226544 13341163 6103940.5 0 0 0 0 0 0 0 874221.3125 6359917.5 0 0 0 0 0 0 0 0 1962589 1671779.5 [ST (12:0) homo-seco-cholestatrien-tetrol 152509.9063 299112.1563 339385.8438 315424.3438 633274.625 613883.8125 565292.1875 685917.6875 686411.3125 564119.9375 574541 562739.0625 616390.3125 715889.0625 524483.4375 712610.1875 623949.5 685262.875 550773.625 508540.0313 656994.6875 609666.0625 636940.9375 530242.625 604236.25 574399.5 588381.5 503411.625 513347.5938 575223.75 613659.875 [SP (24:0)] N-(tetracosanoyl)-sphing-4-enine 0 57514.92188 59465.84375 92710.92969 3540360.5 3014119.75 2260904.5 1861495 3099316.75 2304056.25 2628788 2408656 2088276.125 2444193 2106517.25 2286140.25 2208643.25 1428062.625 1566820.5 2000485.75 3148673.5 2512327.5 2692822.75 2054407.625 1926827.5 2848357 1934298.875 3215575.5 2306954.75 2382572.75 2873361 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 0 0 0 24519.20508 2680787.5 3006050.75 2440540 3887885.5 3408665 2958616.25 2691194.25 2439297.25 3104545.25 3507230.75 2815336.5 2490916.5 2380575.25 2014861.25 3258181.25 2045567.875 3278053 3147103.75 4396558 2954060.25 3794883.75 2529607.75 1628434.875 6716981 2791311.5 2592623 2787368 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 0 0 0 0 2096670.25 2714001.5 1707485.5 2774135 2842617.75 1883386.625 2056380.125 1624673.625 1724952.25 2230034.5 2008641.375 2171854.75 2241252.5 1775759.25 1963349.75 1642212 2527064.5 2595420 3251371 1733939.875 3160409.5 1732546.875 1201303.875 4090248 1173156.125 2096013.25 2007666.625 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 0 0 0 0 232067.1406 498857.6875 191575.6719 443491.5625 1273656 0 217977.0469 237034.625 283447.4375 248264 353488.75 475988.0625 309467.2188 442148.4688 475290.9688 423980.25 359457.8125 627015.6875 733881.9375 646444.1875 947302.375 359292.5625 511513.25 0 438862.4688 578075.375 510454.8438 [PR] Tretinoin/All-Trans Retinoic Acid 5289.577148 170876.2344 0 136278.5313 314523.8125 1636044.75 0 206186.1563 1613665.75 0 718262.1875 0 915080.3125 0 508659.8438 2130145.75 461865.75 1854703.75 573526.25 1068979 2356998.5 506883.0938 449625.8125 0 991356.0625 1260410.25 1354854.75 1794410.875 754543.9375 755902.125 950241 [PR] N-tryptophanyl-35-aminobacteriohopane-32,33,34-triol 0 381477.5938 383130.8438 463169.7813 11534612 10542173 15284860 12366269 13160107 12629239 12454614 13420379 12971018 8775092 10549360 12594082 10329639 10485497 16478327 13057369 16634955 13408367 15024840 8486979 9940535 11668665 7060800.5 0 12594748 12368138 13340876 [PI(20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 0 0 0 0 1052365.75 882989 1505016.875 1350640.25 3494753.75 1152397.25 999726.5 1024595.75 1119188.25 1020542.375 1585042.5 1026065.563 1343020.375 729529.5 1864751.25 1228231.375 1721182.5 1656100.625 2201464 2242663.75 1872969.875 802158.3125 1104984.625 0 1296451.125 1317316.625 1290761.25 [PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 0 48593.13672 112625.4063 82929.46875 1028232.5 770804.5 1381242.25 1773873.875 8327791 1178040.375 939479.6875 1001017.438 1018018.688 1038453.938 2124711.25 1627141.5 1729306.75 1481424.125 2461617 1723371.75 2211486.5 2616737.75 2897215 3500876.25 5967674.5 979259.5 1071582.875 0 2134103.25 1971938.875 2132441.25 [PI(16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 0 61484.82031 47220.59375 73288.125 925328.875 769096.0625 1487447.25 928536 4704414 1201685.125 737416.6875 710375.625 901367.9375 845198.375 1416731.75 1778067.75 1108638 1238204.125 2075858.375 1497948.75 1728496.375 1776498.375 1623804.625 4193402.75 5300254.5 1070554 982635.375 0 1813526.75 1571586.75 1832150.875 [PG (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 0 0 0 0 2139053.25 2584921 5623788.5 4050470 1410048.125 2505244.75 3240293.75 2888304.25 2416739.75 1910912.875 3542791 2342510.5 2860214 1466516 4595891.5 2342587 3587024.25 2706525 3559478 1705720.5 1247515.125 3135647 1458195.875 4275228 2282295 2390467.5 3003537.25 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 0 0 0 0 3618770 4388130 5647728 5228164 2688375.25 3320655 5019091.5 5125749.5 4701748 2376213.25 8131318 7898652 5164756.5 3222416.5 12674944 4565706 8758490 8445601 9406508 2812361.5 2366213.25 4843591.5 2491185.25 6974939.5 4551423 4487329 5523838 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 0 0 0 0 2081204.125 2096126.375 3551889.5 2198517.5 1290119.25 1463756.625 1616160.875 1924394.125 1291160.5 1179497.75 2841476 3256581.75 1855291.625 1057885.125 3749484 2113413 4482283 2989691.5 3126657 942843.1875 433411.125 1997915.875 1443720 3523168 1994997.375 1766463 1885023.375 [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 0 0 0 0 12797677 13425866 30358030 7755212.5 7244894.5 9575809 9260056 11410886 9366580 6957907 14571751 19681388 14036882 9370872 29576532 14242403 21742912 13345963 14918768 7949772.5 5118407 20964926 8384367 20757332 12287787 12682546 13435265 [PE(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 0 88493.72656 73187.54688 84354.875 8534357 6898753 13696872 7124908 16676407 8062395.5 5430289.5 5254586.5 5099718.5 7331904.5 8273424.5 6873637.5 5498580 5239305.5 17547134 6813411.5 11120037 9500867 10057497 11466964 15904416 7642088 5921064.5 0 7848154.5 7896275.5 7230511.5 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 0 21792.24805 42889.63281 41322.75391 1538205 2207032 2606026.75 2218527 2864222.5 1737790.875 1469233.375 1910636.875 1685171 1902070.5 1725508.75 1962137.25 1982619.5 2236914.25 1904787.125 1823271 2363681.75 1695522.125 1978424.5 2185246 1948676.125 2031422 1925610.625 68052.125 1980472.5 1922489.75 1821218.375 [PA(14:0/0:0)] 1-tetradecanoyl-2-sn-glycero-3-phosphate 69263.34375 102847.2422 104205.0625 106652.4609 303110.7813 425302.875 620242.0625 459725.0313 448357.3125 347412.1563 245812.2031 359414.0938 256519.3906 257114.5469 345099.6563 389453.0938 377167.375 371571.7813 611728.8125 416290 721635.4375 407909.6875 421374.5313 492695.0938 336526.8438 461883.125 282635.7813 577992.9375 333720.125 367574.5 469242.375 [Fv] 4-Methoxylonchocarpin 0 0 0 0 226541.3125 12120.39551 327819.0313 50848.26172 242986.2031 238147.125 524700.375 290065.625 110340.7734 178967.6563 120795.7188 65009.63672 59036.97656 11875.63965 69812.45313 19926.54102 32416.98047 67201.51563 40120.36328 54329.09375 26695.56055 29211.83008 0 93419.30469 119596.2266 119316.1875 134348.7656 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 35873.92578 411558.2813 472036.8125 493654.0625 26795042 97485016 26196738 14374754 19197940 30170134 20283344 28205842 34708056 40456328 28333806 57575056 54972160 24413206 35925872 58266076 17002320 27324674 29536778 11538812 9194286 28775838 41917844 22280638 35597740 34483000 35953468 [FA oxo,methyl(4:0)] 2-oxo-4-methylthio-butanoic acid 0 0 0 0 92105.25 148513.9688 96312.67188 86594.5 33783.50781 69322.11719 102609.9141 93010.60938 98866.65625 91714.69531 107428.3828 82230.57031 117166.5313 51382.17969 83716.45313 23080.69141 64684.55469 87676.8125 84941.125 20676.47656 0 82692.90625 83082.35938 0 84911.21875 79715.96875 76353.14844 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 10088.72461 254256.2813 164099.625 256097.2188 586366.25 828754.75 507476.375 429988 895641.0625 602255.75 494236.7813 480673.9375 948780.75 735974.6875 969216.0625 1040015.063 932625.0625 788743.1875 597458.6875 1141532.875 564623.8125 965646.5 900466.4375 779471.875 341380.8438 431610.2813 1625751 1153525.625 452676.1563 753005.8125 721644.75 [FA methyl(4:1)] 2-methyl-2E-butenoic acid 5212.251953 8667.435547 15141.15918 9573.897461 157654.4063 155722.4375 157695.8438 120196.3281 325255.75 266382.125 302376.8438 152640.6094 197584.4063 134390.2656 196281.3438 137005.2656 152798.7344 78568.71875 71140.19531 113836.2734 199794.4844 176685.3906 194467.7031 75939.42969 118208.4609 129600.0625 193731.7969 124680.9688 171747.6406 116617.0391 168066.1875 [FA hydroxy(11:1)] undecenoic acid 12665.30469 312108.9688 443732.4063 591471.5625 570241.125 524290.8125 461287.625 354776.0313 1236090.5 347570.7188 387105.3125 363513.9063 707083.5625 441675.0313 1270946.25 1394556.375 925807.9375 674871.375 339295.875 1476375.5 994158.8125 280789.9375 896664.375 1335342.5 880675.625 1012094.375 2635321.5 1220216 711989.75 829628 752589.4375 [FA hydroxy(11:1)] 2-hydroxy-10-undecenoic acid 8468.592773 214376.0625 243657.5469 231399.6406 369089.8438 309735.8125 465562.4688 242730.5313 800444.0625 334948.4375 279377.3438 331777.75 423995.75 284843.375 1316547.25 1334293.5 615778.25 407886.0625 534503.5 1225490.625 707285.1875 206663.0313 499093.5938 728651.8125 401055.4688 555424.3125 1073752.625 768992.4375 482855.4063 464260.375 428458.0313 [FA (7:0/2:0)] Heptanedioic acid 44573.16016 60135.89063 68212.03906 61698.89844 73047.04688 90366.09375 111930.2891 67665.14063 89164.6875 72443.58594 61700.30078 73123.16406 84621.99219 71597.39844 135426.2031 140308.0781 138082.4844 99800.78125 95951.60938 132133.4688 118263.2734 61778.66797 80753.89063 82893.625 99431.77344 177466.3594 233702.4688 95597.47656 83241.3125 109198.1563 93490.03906 [FA (24:0)] 15Z-tetracosenoic acid 0 52917.79688 43425.05078 38310.27344 1947827.375 2246934.75 2610470.5 2684530 2136207.25 1570639 1742999.375 2171681 1979838.25 1866563.5 3277762 2381711.75 2272100.25 1896518.75 4393789 2217299 4357583.5 4106417 4038374.25 3151212.25 2790449 2056921.875 765983.25 6111643.5 1896527.375 3165866.75 2885426.5 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 0 144097.2656 158346.5938 172205.9688 5127192 10255673 9551245 16243472 8546507 8612024 6776959 8320647 6808783.5 6443748 11667977 10471264 9119104 8190426.5 8086171.5 11217184 14983620 13652734 14516426 13790187 7517143 7740055 5623023.5 15380185 9192403 10145180 9391077 [FA (11:0/2:0)] Undecanedioic acid 13101.7373 78826.96094 76268.8125 80316.96875 84640.8125 91627.89844 91511.42969 41175.74219 124623.3281 66909.38281 67280.64063 48641.84766 104626.9297 57632.49609 169025.0938 158058.0469 196230.3438 102043.875 80049.85156 176036.9375 116228.8672 39383 91443.4375 121550.6563 124100.0859 161512.4844 322444 94341.89063 92197.0625 101392.1563 100741.7266 [FA (10:0/2:0)] Decanedioic acid 58770.44531 571373.8125 579285.375 556642.9375 691293.625 436284.375 955843.3125 482862.1875 1780773.125 471939.2188 571364.875 609216.6875 953132.625 573649.5625 1676573.25 2193456.75 1128337.875 432525.6875 713746.5625 2380169.5 1326304 453325.4063 1002852 1478415.75 976346.8125 1465538.25 2527842.75 706460.1875 819106.25 672531.5 856648.0625 (S)-Lactate 14388.98438 1823116.75 1774501.375 1864331.125 118173832 48003076 153728944 77572976 109351192 155052480 146879984 54034628 65594212 72460696 150977040 165489760 78376600 59514292 161894496 91861848 122218384 134356720 116242232 149469424 90811968 75698640 43721772 141797664 103323104 111956888 107602504 (S)-F-Willardiine 0 0 0 0 67387.22656 401840.8438 103541.1484 87362.00781 91510.04688 66625.26563 14353.60352 85107.66406 198154.9219 157499.5625 75145.64063 352942.8125 415832.7813 194622.6563 233254.8125 388241.25 69408.85156 140589.0625 108150.0313 106672.1641 27826.35156 180998.3438 115271.0781 74385.72656 162532.7969 168261.0938 183980.4063 (S)-Carnitine 0 0 0 0 2538833.5 1540749 1864493.5 957369.25 2405855.25 885183.3125 1373588.125 887258.5 1265285.875 910343.5 1173719.625 970182.3125 1361071.375 533228.25 1011392.25 1205569.375 1552861 1352617.25 1165497.625 753305.9375 914175.4375 968243.25 819913.875 923011.5 1194084.25 1222087.5 1110835.625 (S)-2-Acetolactate 36307.32031 71499.25 78368.51563 88429.13281 588280.125 601532.6875 833770.9375 359260.5938 456626.4688 394855.0313 337436.1563 500871.6563 568114.875 491432.125 599779.25 337778.5625 700405 353728.5938 558165.4375 527540.1875 431682.8125 376366.125 612823 280491.0938 450532 379430.4063 541551.75 474383.75 563313.75 463560.9688 421065.1875 (S)-2-Aceto-2-hydroxybutanoate 28360.16016 33622.27344 45110.32422 42466.60156 348379.625 487401.5313 91386.04688 76173.67969 63163.60547 45004.91406 114925.1172 166273.6719 771542.5 299590.5625 122867.6016 2347422 1027586.438 82855.875 76186.125 260318.1094 181765.7188 112154.3203 116232.2422 57116.72266 114467.6875 1386407.625 635975.25 552664.6875 338838.0938 362322.5938 371227.5313 (S)-1-Pyrroline-5-carboxylate 4589.009277 0 0 0 210113.7031 65820.78125 643207.4375 177340.5156 144877.9063 652967 1515641.625 728252.75 151391.0938 173515.7813 211345.4844 218354.25 61003.03125 58140.375 128806.9297 26672.27344 36816.92578 284188.0313 91056.38281 94834.25 26418.63672 119464.0313 27507.10938 874944.375 716109.4375 767619.9375 321280.9375 (R)-AMAA 0 0 0 0 104523.5625 132977.6875 174819.375 170898.3594 153124.3906 90800.94531 130679.1094 63293.51953 130741.3594 95813.35938 104345.6328 139624.3438 95713.625 114406.4844 182730.9375 109352.6953 141984.6875 167262.3438 183458.9063 149142.0156 124605.5625 126879.3281 81298.35156 193375.9219 231529.6406 262126.0938 139742.5938 (R)-3-Hydroxy-3-methyl-2-oxopentanoate 31407.36523 137712.0781 132203.7188 184024.3438 105132.6016 562939.625 297840.1563 159589.1875 189596.4688 88914.71094 71568.89844 83536.70313 1203477.625 270911.5938 288085.3125 1097183.25 189600.7813 263518.7188 332465.1563 434947.5625 456403.8438 148747.0469 529070 285776.1875 463261.0938 280423.9375 526112.8125 553253.125 303064.25 293652.4063 359586.4375 (R)-2-Hydroxyglutarate 85525.71875 62275.00391 65050.11328 57808.96484 3374167.25 4578395 5626703 4193375.5 4200719.5 3704648.75 4863038.5 2860352.75 4952814 2813936 3436816.5 6096864.5 5271556.5 3075094 3890210.25 3478574 5880307.5 6763399.5 5720902 5496990.5 4591991.5 3212518.25 2300914.25 17955054 18291854 18364078 4900478.5 (R)-2-Ethylmalate 99993.17969 101963.2813 87170.10938 102745.8438 1946136.125 2007115.375 2845892.5 1418733.75 1977061.125 1354944.875 1319603 1054892 1854390.625 1372730.125 1881829.125 2000353.125 2788693.25 1440337.25 2652194 1939423.375 2308626 3801040.5 3782597.25 1612247.5 1879536.125 1271571.125 1771075.5 2528468.5 2361594 2357175.5 2067227 (E)-Glutaconate 32423.53906 40400.92578 39874.94922 39196.25391 933513.8125 1075720.875 1175210.75 1734322.125 817481.1875 827493 1041909.5 1328323.375 1160526.125 606682.375 1906296.625 1503494 1193573.625 888063 2229229.75 1181545.625 2251371.75 2322313.25 2714235.5 859070.0625 778193.25 1237437 1546789.875 3321718 3149760 3123643.75 1416907 (E)-3-(Methoxycarbonyl)pent-2-enedioate 0 0 0 0 168118.9219 36278.07813 290550.4063 102763.3828 418823.1875 179015.5313 108944.3281 58585.98828 133921.1094 90343.55469 165838.5313 58645.21875 149171.6094 157107.9688 204652.625 121618.4531 252105.9688 81000.23438 79837.94531 271800.0313 523833.2188 248407.5 0 209015.375 145015.8906 122830.7969 154304.125 (5-Phenyl-1,2,4-triazol-3-yl)urea 15516.12695 16110.20703 15955.69336 21358.21875 271526.1875 117605.4375 410185.7813 124614.7188 526562.375 262378.0938 248421.8594 86190.8125 149297.9219 169478.3125 180415.3594 313336.1875 180192.8438 94805.4375 321807.7813 198939.3438 218230.25 194116.2969 139963.5938 428948.625 332936.8125 233139.0781 127378.5 275775.4375 222338.875 221807.3281 280777.0938 (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate 24881.04297 59735.99609 68009.72656 69217.44531 1380909.25 1339907.125 1896405.75 931123.8125 1610342.875 2484516 1404876.5 795788.9375 3698820 1895328.125 1165635.875 1991114.75 3621200.75 2489024 2425180.5 2129583.5 1193961.875 1556086.75 1094925.75 2488205.75 884513.6875 3487874 4656806 2718377.5 2819393.25 2830687.75 2327209.5 (3S,5S)-carbapenam 0 0 0 0 0 143046.9688 164557.9375 128434.1094 196641.2188 77173.21875 250464.2344 43510.78125 147557.25 104003.9609 78069.54688 140733.2188 167480.7031 111194.1016 151406.4063 199841.4688 148765.3906 246871.5 257272.0938 178882.4531 108490.5703 73401.75 70429.34375 242099.5313 262317.9063 313487.25 145769.1406 (2S)-2-Isopropyl-3-oxosuccinate 35283.75391 45258.80859 49075.57031 47735.44141 73878.21875 70006.9375 106349.8359 84093.375 109304.4219 56701.69531 80626.08594 67524.63281 74682.78125 70521.42969 111723.4297 106153.8828 144002 103508.9688 100714.4219 138517.6719 88541.16406 92456.66406 94788.10156 63166.29297 76613.01563 73676.54688 145253.9531 94257.44531 94376.11719 91960.34375 75883.51563 (2R,4S)-2,4-Diaminopentanoate 0 4167.116699 4093.987793 4008.612305 163507.2656 120143 265361.1875 98300.27344 245904.8594 134635.9375 141768.7344 158662.9375 96938.23438 100146.3594 198447.6719 87471.61719 149319.8281 101172.5469 264357.0625 160630.4531 98751.5 210378.6094 223427.375 230513.0625 166550.5625 107199.2109 102316.8516 153243.7031 176760.1719 156105.0156 158055.4375 (1-Ribosylimidazole)-4-acetate 0 10124.67871 9479.441406 16374.05078 53425.19922 96052.39844 155369.4063 56433.78906 74841.125 100968.7031 80578.53906 91464.20313 74411.10938 37963.38672 60928.39453 72487.50781 71362.47656 21083.61719 81307.30469 76387.1875 49145.24219 86379.25 81941.04688 0 110152.3438 72285.95313 72649.28906 37730.13281 123585.2109 126514.7031 95960.32813 (+-)-5-Deoxykievitone 0 81616.65625 85089.39063 86538.60938 175960.8594 114197.9688 78316.45313 143421.4688 79158.9375 159047.7813 440885.2813 304393.3125 500185.8125 289793.4375 161837.375 270043.1875 323032.5625 185621.0313 77220.78125 134476.8906 105374.3203 168806.3125 94922.98438 111898.2266 484137.125 116609.875 159854.0469 0 248407.4688 292616.2813 271898.9688 (-)-Jasmonic acid 4540.34668 68776.15625 76582.47656 69047.61719 166010.8125 184337.9063 126008.8906 167162.3906 243779.3594 87428.15625 90935.08594 85123.32031 104213.9766 71247.05469 341888.5625 291578.4688 546952.9375 198451.9063 154109.3906 578271.5 250213.9688 171805.6719 214183.5469 213561.5156 94521.99219 183453.9688 594440.3125 205490.625 167045.5156 205924.8281 171000.9063 alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate 0 0 0 0 1717060.25 2230831 600044.375 478266.3125 534076.0625 124435.8203 110682.0469 274968.0938 6447587 862226.6875 1244566.25 6527444 14889075 5290472.5 2786889.75 1264015.375 6142213 2025071.125 716387.1875 2602816.5 135140.9531 2056101.125 855176.3125 1269550.375 1222859.625 1221398.625 1927552 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID Zoapatanol 4.257753554 384.2515565 C09205 0 XRDHAXIOHKTIGF-JECBFZOVSA-N 0 Xylobiose 15.75090253 282.0952665 C01630 0 LGQKSQQRKHFMLI-WSNPFVOISA-N 0 Vomifoliol 4.244418379 224.1415667 C01760 0 KPQMCAKZRXOZLB-KOIHBYQTSA-N 0 Valerylglycine 5.001082246 159.0897179 0 0 NYZBWOSRZJKQAI-UHFFFAOYSA-N HMDB00927 Urethane 8.672627752 89.04765307 C01537 0 JOYRKODLDBILNP-UHFFFAOYSA-N 0 Urea-1-carboxylate 10.70335006 104.0222418 C01010 0 AVWRKZWQTYIKIY-UHFFFAOYSA-N 0 Urate 12.67170356 168.0284328 C00366 0 LEHOTFFKMJEONL-UHFFFAOYSA-N HMDB00289 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine 7.385366699 959.5256703 C05898 0 OXJNZXDFVLDLEI-MBCYCBSHSA-N 0 UDP-D-xylose 16.52909199 536.0447509 C00190 0 DQQDLYVHOTZLOR-WJCCNOJNSA-N HMDB01018 Tuberonic acid glucoside 14.1157821 388.1727985 C08558 LMFA13010032 JFDNMLUPLXZXGV-RKAGECJXSA-N 0 Tributyrin 4.137827763 302.1737245 C13870 0 UYXTWWCETRIEDR-UHFFFAOYSA-N 0 trans-Aconitate 20.11829997 174.0165827 C02341 0 GTZCVFVGUGFEME-HNQUOIGGSA-N HMDB00958 THTC 7.682710336 178.0301478 C11074 0 MZOYMQRKTJRHGJ-UHFFFAOYSA-N 0 Thiophanate-methyl 9.668101756 342.0465407 C14432 0 QGHREAKMXXNCOA-UHFFFAOYSA-N 0 TG(51:8) 6.321785605 832.6583662 0 LMGL03012910 RATNSBOIJOOATM-XMNCKSKVSA-N 0 Tetradecanoic acid 3.87188283 228.2091985 C06424 LMFA01010014 TUNFSRHWOTWDNC-UHFFFAOYSA-N HMDB00806 Tetracosatetraenoicacidn-6 3.722296451 360.3030657 0 LMFA01030805 RZHACVKGHNMWOP-ZWZRQGCWSA-N HMDB06246 Tetracosanoic acid 3.684867165 368.365567 C08320 LMFA01010024 QZZGJDVWLFXDLK-UHFFFAOYSA-N HMDB02003 Tauropine 12.21426434 197.0359166 C01616 0 VHYQDLYSULDZSO-SCSAIBSYSA-N 0 Taurohyocholate 4.732747294 515.292108 C15516 LMST05040010 XSOLDPYUICCHJX-QZEPYOAJSA-N HMDB11637 Taurodeoxycholate 4.223955954 499.29747 C05463 LMST05040004 AWDRATDZQPNJFN-GHMNEPPTSA-N HMDB00896 Taurocyamine 15.6926339 167.036565 C01959 0 JKLRIMRKZBSSED-UHFFFAOYSA-N HMDB03584 Sulfoacetaldehyde 11.5867812 123.9831306 C00593 0 JTJIXCMSHWPJJE-UHFFFAOYSA-N 0 Succinate 15.51361774 118.0267053 C00042 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB00254 S-sulfanylglutathione 17.40348862 339.0561106 C17267 0 QBOLVLBSUGJHGB-WDSKDSINSA-N 0 S-Succinylglutathione 9.644608307 407.1000925 C03174 0 CEWPGJBJGGBRQM-YUMQZZPRSA-N 0 sn-Glycerol 3-phosphate 13.85592286 172.013826 C00093 0 AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB00126 sn-glycero-3-Phosphocholine 13.85393693 257.1030939 C00670 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O HMDB00086 S-Inosyl-L-homocysteine 11.92202319 385.1045432 C03431 0 VNPWVMVYUSNFAW-WFMPWKQPSA-N 0 S-Adenosyl-L-methionine 16.04687419 398.1375383 C00019 0 MEFKEPWMEQBLKI-AIRLBKTGSA-N HMDB01185 S-Adenosyl-L-homocysteine 12.87765633 384.12189 C00021 0 ZJUKTBDSGOFHSH-WFMPWKQPSA-N HMDB00939 S-(3-oxo-3-carboxy-n-propyl)cysteine 10.62730419 221.0357633 0 0 MXVUEJUCBIAFCN-UHFFFAOYSA-N HMDB02135 Retinol 3.886823424 286.2300279 C00473 LMPR01090001 FPIPGXGPPPQFEQ-OVSJKPMPSA-N HMDB00305 Raffinose 16.4876255 504.1696444 C00492 0 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N HMDB03213 Pyruvate oxime 11.11841776 103.0269925 C02193 0 MVGBKLTYYAYYGY-RQOWECAXSA-N HMDB02455 Pyruvate 13.21243739 88.01627145 C00022 LMFA01060077 LCTONWCANYUPML-UHFFFAOYSA-N HMDB00243 Psychosine 4.521728126 461.3361113 C01747 LMSP07000001 HHJTWTPUPVQKNA-PIIMIWFASA-N HMDB00648 Pseudouridine 11.71129738 244.0698578 C02067 0 PTJWIQPHWPFNBW-GBNDHIKLSA-N HMDB00767 PS(O-34:1) 7.059043453 793.5477597 0 LMGP03020044 MZYKHQWERRQINC-MDHPHXKSSA-N 0 PS(O-34:0) 4.172333312 795.5645747 0 LMGP03020043 FQGGGDDJZMNTTN-AMAPPZPBSA-N 0 PS(40:4) 3.640997148 839.5673921 0 0 WRMIIYGKZNZHOI-ZAMPDNBRSA-N 0 PS(39:4) 3.560030206 825.5535271 0 LMGP03010247 HKVBMGDYFMSDES-JEJCSLMQSA-N 0 PS(18:0) 4.085416058 525.3080119 0 LMGP03050006 ZPDQFUYPBVXUKS-YADHBBJMSA-N 0 p-Phenolsulfonic acid 5.256206311 173.9988049 C12849 0 FEPBITJSIHRMRT-UHFFFAOYSA-N 0 PIP(38:4) 7.4004896 483.2617835 C00626 0 OXBDQZJHLRKLND-COINVZCISA-N HMDB09922 PI(38:5) 3.657920662 884.5409176 0 0 WMVAOBOFQHVKTL-VEAQMIGASA-N 0 PI(36:4) 3.667221856 858.526671 0 0 QQQIZZJWFPGZFU-XZJTVJSISA-N 0 PI(36:2) 3.669601019 862.5570679 0 0 LALGUHSIWLNTNW-SHLWDWSJSA-N 0 PI(34:2) 3.683206878 834.5261688 0 0 0 0 Phosphoenolpyruvate 18.28264113 167.9825258 C00074 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N HMDB00263 Phenylpyruvate 4.920302629 164.0475253 C00166 0 BTNMPGBKDVTSJY-UHFFFAOYSA-N HMDB00205 Phenylpropanoate 4.935727252 150.068206 C05629 0 XMIIGOLPHOKFCH-UHFFFAOYSA-N HMDB00764 Phenyllactate 5.014248927 166.0631589 C05607 0 VOXXWSYKYCBWHO-MRVPVSSYSA-N HMDB00748 Phenylacetylglycine 5.003528456 193.0741758 C05598 0 UTYVDVLMYQPLQB-UHFFFAOYSA-N HMDB00821 Phenylacetic acid 8.715255583 136.0521579 C07086 0 WLJVXDMOQOGPHL-UHFFFAOYSA-N HMDB00209 PGP(38:5) 7.390081629 912.469099 0 0 0 HMDB13484 PG(44:12) 3.556885393 866.511026 0 LMGP04010977 XACKZSRNTPEYBU-ZGXYWNPTSA-N 0 PG(42:10) 3.565463222 842.5101132 0 0 OJQXZYUQNOHGMR-DTAASTIRSA-N 0 PG(40:7) 3.570432305 820.5256096 0 0 0 0 PG(38:6) 3.590629561 794.5100385 0 0 HUFCXYMYEWLLHT-XNTJBMDASA-N 0 PG(38:5) 3.583381756 796.5234787 0 0 LVQOWSPRPQUBPY-MCQYTGMZSA-N 0 PG(38:4) 3.577432799 798.5391537 0 0 GGSONEYZZWVXFY-QPQYMHNXSA-N 0 PG(36:3) 3.589102077 772.5246236 0 0 AQIAGGRCCDLKEY-MUJLYBRFSA-N 0 PG(34:3) 3.596122053 744.4953126 0 LMGP04010372 HTKSHFXCKKXOLW-WJAPAJAMSA-N HMDB10660 PG(34:2) 3.595820816 746.5109074 0 LMGP04010485 OKLFBFZTIAAQCG-OPIKARGUSA-N 0 PG(34:1) 3.594318748 748.5255263 0 LMGP04010457 YIQBSYSBVXVBAC-JYMHUOGFSA-N 0 PG(32:2) 3.624021271 718.4796798 0 0 0 0 PG(32:1) 3.612942696 720.4949528 0 0 0 0 PG(32:0) 3.63545572 722.5101923 0 0 0 0 PG(30:1) 3.643989081 692.4633305 0 0 0 0 PG(30:0) 3.609073957 694.4793109 0 0 0 0 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 3.84326666 556.2804747 0 LMGP04050016 MGCOSBZSSKOQOR-HBJUBMHUSA-N 0 PG(18:2(9Z,12Z)/0:0) 3.863790245 508.2804159 0 LMGP04050014 VEEHTGYBVMTAAF-RFFZIGDUSA-N 0 PE(36:1) 4.066632755 745.5624899 0 0 LICSIKXBSOVGBP-VEAYGOGPSA-N 0 PE(34:2) 4.014394826 715.5155388 0 LMGP02020005 FENSRZKRANTRCP-UHFFFAOYSA-N 0 PE(34:1) 4.023803448 717.5306365 0 0 DVXMEPWDARXHCX-OTMQOFQLSA-N 0 PE(16:2) 4.679917153 439.3064882 0 LMGP02060002 OKXWJISJKQKUTN-OAQYLSRUSA-N 0 P-DPD 14.71145286 212.0088461 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-L 0 PC(O-13:0) 7.341898267 439.3064497 0 LMGP01040013 CVTCBGUQBZQGEG-OAQYLSRUSA-N 0 PC(15:1) 7.310639673 479.3015168 0 LMGP01070003 CORCYSWIDKFRAW-HIVNOOBXSA-N 0 PA(P-42:4) 4.287990626 764.5725201 0 LMGP10030085 RLYSMZKMLSAVDA-YNURERCLSA-N 0 Oxaloacetate 4-methyl ester 7.874020663 146.0217208 C03716 0 MAIRDOOJJIGWBJ-UHFFFAOYSA-N 0 Orotidine(fragment) 17.7310288 290.0754206 0 0 FKCRAVPPBFWEJD-XVFCMESISA-N HMDB00788 Orotidine 12.41494738 288.0596814 0 0 FKCRAVPPBFWEJD-XVFCMESISA-N HMDB00788 Orotate 10.33554903 156.0172262 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 O-Oxalylhomoserine 17.53708054 191.0431854 C08294 0 VKKDEHWBBKSWQQ-VKHMYHEASA-N 0 octulose 8-phosphate 16.3561931 320.0512315 0 0 0 0 O-beta-D-Glucopyranosyl-cis-zeatin 15.56264887 427.1692919 C15546 0 UUPDCCPAOMDMPT-MTQUCLQASA-N HMDB12203 O-Acetyl-L-serine 10.6742505 147.0532856 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 N-Undecanoylglycine 4.566621214 243.1837152 0 0 0 HMDB13286 norsalsolinol 19.89103875 165.0791614 0 0 0 HMDB06044 N-Methyl-2-oxoglutaramate 8.043366126 159.0533081 C03623 0 MOIJYNHJLPUMNX-UHFFFAOYSA-N 0 N-Lignoceroylsphingosine 7.519389271 649.6378459 0 0 ZJVVOYPTFQEGPH-MHAUTQJVSA-N HMDB00831 N-hydroxy-N-isopropyloxamate 7.418394963 147.0533395 0 0 QVIOSGUKMDGWNN-UHFFFAOYSA-M 0 N-Glycolyl-D-mannosamine 6-phosphate 15.0909789 363.0566048 C04336 0 VKPOEZPMXKUZBS-BOSCHMPASA-N 0 N-Formyl-L-glutamate 12.96074947 175.0481675 C01045 0 ADZLWSMFHHHOBV-BYPYZUCNSA-N HMDB03470 N-Formyl-L-aspartate 15.91209066 161.0325556 C01044 0 MQUUQXIFCBBFDP-VKHMYHEASA-N 0 N-Carbamyl-L-glutamate 16.76347168 190.0592005 C05829 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 0 N-Butyl-beta-carboline-3-carboxylate 4.661225001 314.127147 C13805 0 WGNGIELOOKACSB-UHFFFAOYSA-N 0 N-Amidino-L-glutamate 14.7042203 189.0751216 C03140 0 RHVVRMJOHATSPD-VKHMYHEASA-N 0 NADPH 17.83427272 745.0922205 C00005 0 ACFIXJIJDZMPPO-NNYOXOHSSA-N HMDB00221 N-Acetylvanilalanine 8.011491955 253.0953407 0 0 UKDKTHYZLXZOSS-UHFFFAOYSA-N HMDB11716 N-acetyl-serotonin sulfate 9.494798712 298.0628026 0 0 0 0 N-Acetyl-O-acetylneuraminate 9.33166097 351.1168731 C03708 0 NYWZBRWKDRMPAS-UHFFFAOYSA-M 0 N-Acetyl-L-phenylalanine 4.996117238 207.0897783 C03519 0 CBQJSKKFNMDLON-JTQLQIEISA-N HMDB00512 N-Acetyl-L-glutamate 14.31464739 189.0639253 C00624 0 RFMMMVDNIPUKGG-YFKPBYRVSA-N HMDB01138 N-Acetylglucosamine 4-sulfate 18.29567808 337.0237429 C03953 0 WHCJUIFHMJFEFZ-FMDGEEDCSA-N 0 N-Acetyl-D-mannosaminolactone 10.78216967 219.0744175 C03776 0 NELQYZRSPDCGRQ-XZBKPIIZSA-N 0 N-Acetyl-D-glucosamine 4-sulfate 12.01494944 301.047073 C05374 0 0 0 N-Acetyl-D-fucosamine 8.067395984 205.0950551 C15480 0 XOCCAGJZGBCJME-IANFNVNHSA-N 0 N-Acetylanthranilate 7.385603605 179.0582761 C06332 0 QSACCXVHEVWNMX-UHFFFAOYSA-N 0 N-acetyl -D- glucosaminitol 12.70159893 223.1058028 0 0 DWAICOVNOFPYLS-LXGUWJNJSA-N 0 N5-Ethyl-L-glutamine 10.28688024 174.1005092 C01047 0 DATAGRPVKZEWHA-YFKPBYRVSA-N 0 N4-acetyl-N4-hydroxy-1-aminopropane 15.60606153 132.0899642 0 0 GESGFMPICZBILN-UHFFFAOYSA-O 0 N4-(Acetyl-beta-D-glucosaminyl)asparagine 15.53461321 335.1332616 C04540 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N HMDB00489 N2-Succinyl-L-ornithine 13.61633788 232.1060845 C03415 0 VWXQFHJBQHTHMK-LURJTMIESA-N HMDB01199 N1-Methyl-2-pyridone-5-carboxamide 7.48278078 152.0586687 C05842 0 JLQSXXWTCJPCBC-UHFFFAOYSA-N HMDB04193 N,N-Dihydroxy-L-tyrosine 9.112039185 259.0696155 C15503 0 QPHSFUGCBGILSS-QMMMGPOBSA-N 0 N-(octadecanoyl)-sphinganine-1-phospho-(1'-myo-inositol) 6.202452894 809.5788754 0 LMSP03030007 0 0 N-(6-Aminohexanoyl)-6-aminohexanoate 4.753997226 244.1788063 C01255 LMFA00000009 IWENLYKHSZCPRD-UHFFFAOYSA-N 0 Muramic acid 15.47101258 251.1006343 C06470 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N HMDB03254 Mukaadial 4.831776446 302.1285339 C09702 0 AMHCJQBKGMEAAJ-NZBPQXDJSA-N 0 Monomethylglutaricacid 4.997882265 146.0580953 0 0 IBMRTYCHDPMBFN-UHFFFAOYSA-N HMDB00858 Miserotoxin 14.11885435 267.0958499 C08507 0 JDJSHLXEHWCLEP-SYHAXYEDSA-N 0 Methyloxaloacetate 13.61220968 146.0216681 C06030 0 CXJNNMFPXAHDPF-REOHCLBHSA-N 0 methylene blue 14.74422927 329.1198847 0 0 RBTBFTRPCNLSDE-UHFFFAOYSA-N 0 Methyl oxalate 8.693659033 118.0266766 C10900 0 LOMVENUNSWAXEN-UHFFFAOYSA-N 0 Mesaconate 14.2945863 130.0267525 C01732 LMFA01170116 HNEGQIOMVPPMNR-NSCUHMNNSA-N HMDB00749 MES 8.892591701 195.0565788 0 0 SXGZJKUKBWWHRA-UHFFFAOYSA-N 0 Melibiitol 9.771332699 380.1083094 C05399 0 SERLAGPUMNYUCK-GFRRCQKTSA-N HMDB06791 Maleamate 7.396981349 115.02702 C01596 0 FSQQTNAZHBEJLS-UPHRSURJSA-N 0 LysoPG(16:1(9Z)/0:0) 3.88206553 482.2652723 0 LMGP04050013 JSKJPUCKVIJTKI-PNHFMCTPSA-N 0 LysoPE(22:6) 4.465576417 525.283993 0 LMGP02050013 XEVRBOQZSXWGQO-PAUXXPOVSA-N HMDB11526 LysoPE(18:2) 4.591294661 477.2861838 0 LMGP02050011 DBHKHNGBVGWQJE-USWSLJGRSA-N HMDB11507 LysoPE(0:0/14:0) 4.756345258 425.254871 0 0 DDUZNLUWXLYPCP-GOSISDBHSA-N HMDB11470 L-Rhamnose 9.422913043 200.0451129 C00507 0 SHZGCJCMOBCMKK-JFNONXLTSA-N HMDB00849 LL-2,6-Diaminoheptanedioate 18.01465316 190.0955977 C00666 LMFA01170102 GMKMEZVLHJARHF-WHFBIAKZSA-N HMDB01370 Linatine 12.56660592 259.1171079 C05939 0 KWWHDNLMGLRNRN-NKWVEPMBSA-N 0 L-Glycericacid 17.35710597 106.026647 0 0 RBNPOMFGQQGHHO-REOHCLBHSA-N HMDB06372 L-Glutamate methylester 8.319450995 161.0689806 C05016 0 SEWIYICDCVPBEW-BYPYZUCNSA-N 0 L-Fuculose 1-phosphate 15.43202125 244.0351877 C01099 0 KNYGWWDTPGSEPD-LFRDXLMFSA-N 0 L-Fuculose 19.70391402 164.0687225 C01721 0 QZNPNKJXABGCRC-LFRDXLMFSA-N 0 L-Erythrulose 10.27141865 120.0423437 C02045 0 UQPHVQVXLPRNCX-UHFFFAOYSA-N HMDB06293 L-Dehydroascorbate 10.43635731 174.0165196 C05422 0 SBJKKFFYIZUCET-JLAZNSOCSA-N HMDB01264 L-cysteine sulfinate 14.48056605 153.009737 0 0 WVMUCBHSEHBMKA-UHFFFAOYSA-N 0 L-Cysteate 15.12649424 169.0045605 C00506 0 XVOYSCVBGLVSOL-REOHCLBHSA-N HMDB02757 L-Cladinose 4.921959077 176.1049942 C11917 0 YHVUVJYEERGYNU-SBEGJHHSSA-N 0 Lactosamine 13.88753157 377.1086485 C00203 0 LAVNEPYDFKGEOD-JVCRWLNRSA-N HMDB06591 L-5-Carboxymethylhydantoin 9.801022709 158.0328555 C03703 0 DQQLZADYSWBCOX-REOHCLBHSA-N 0 L-2-Amino-3-oxobutanoic acid 14.1822172 117.0426664 C03508 LMFA01060172 SAUCHDKDCUROAO-VKHMYHEASA-N HMDB06454 Itaconate 15.30556767 130.0267529 C00490 LMFA01170063 LVHBHZANLOWSRM-UHFFFAOYSA-N HMDB02092 Indoxylsulfate 8.238745994 213.0098079 0 0 BXFFHSIDQOFMLE-UHFFFAOYSA-N HMDB00682 Indolelactate 8.001544225 205.0740807 C02043 0 XGILAAMKEQUXLS-UHFFFAOYSA-N HMDB00671 Imidazole lactate 8.39369612 156.0536855 C05568 0 ACZFBYCNAVEFLC-UHFFFAOYSA-N HMDB02320 Ile-Ser 7.959436464 218.1268054 0 0 0 0 Ile-Ile-Lys-Pro 10.96510651 515.3325349 0 0 0 0 Hydroxypyruvate 16.17889099 104.0110065 C00168 0 HHDDCCUIIUWNGJ-UHFFFAOYSA-N HMDB01352 Hydroxypropionylcarnitine 9.072186209 279.1322636 0 0 0 HMDB13125 Hydroxymethylphosphonate 14.44480237 111.992612 C06455 0 GTTBQSNGUYHPNK-UHFFFAOYSA-N 0 Hydantoin-5-propionate 8.766597987 172.0485043 C05565 0 VWFWNXQAMGDPGG-UHFFFAOYSA-N HMDB01212 Homocysteinesulfinicacid 14.73532743 167.0247728 0 0 PDNJLMZEGXHSCU-UHFFFAOYSA-N HMDB06462 Hexose phosphate 16.94543749 260.0298663 C02965 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N 0 Hexobarbitone 7.381784387 236.1163561 C11723 0 UYXAWHWODHRRMR-UHFFFAOYSA-N 0 Hexanoic acid 4.933601487 116.0838016 C01585 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N HMDB00535 hexanediol 1,6-bisphosphate 11.2058071 278.0323621 0 0 WEFLHIGSMGJZMW-UHFFFAOYSA-J 0 Hexadecanal 4.092507267 240.2456904 C00517 LMFA06000088 NIOYUNMRJMEDGI-UHFFFAOYSA-N HMDB01551 Harzianopyridone 8.86434484 327.132026 C10150 0 FPYAYFJAGDIMEX-HQZHTGGTSA-N 0 Glycerone phosphate 15.43260915 169.9981886 C00111 0 GNGACRATGGDKBX-UHFFFAOYSA-N HMDB01473 Glycerol 10.13957926 92.04735763 C00116 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N HMDB00131 glutathione-sulfite 19.8364368 387.0409182 0 0 WVRBCFLALSFRAF-UHFFFAOYSA-L 0 GDP 18.50061297 443.0247838 C00035 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N HMDB01201 gamma-L-Glutamyl-L-cysteine 14.00051737 250.0625818 C00669 0 RITKHVBHSGLULN-WHFBIAKZSA-N HMDB01049 gamma-glutamyl-p-nitroanilide 12.2110695 303.062659 0 0 WMZTYIRRBCGARG-VIFPVBQESA-N 0 gamma-Glutamyl-beta-cyanoalanine 17.19833954 289.0913499 C05711 0 QUAADUAOVLZBJM-UHFFFAOYSA-N 0 gamma-Glutamyl-beta-aminopropiononitrile 10.1463213 245.1013465 C06114 0 VQPVVWAFTIFKDD-LURJTMIESA-N 0 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) 7.388022429 904.4712743 0 LMSP0601AQ01 UKYPRIMKOUDODP-KUXWKRRSSA-N 0 Furfural diethyl acetal 4.659451964 170.0944919 C14280 0 SEILDMUKBMYIEZ-UHFFFAOYSA-N 0 furaneol glucopyranoside 14.45236143 352.1011669 0 0 VIVUUBYKBXDNAJ-QPLYKKBVSA-N 0 Fasoracetam 5.005440538 242.1269436 C13311 0 GOWRRBABHQUJMX-MRVPVSSYSA-N 0 Fagomine 12.66615407 147.089647 C10144 0 YZNNBIPIQWYLDM-HSUXUTPPSA-N 0 FA(16:1) 3.830313627 254.2249422 C08362 LMFA01030056 SECPZKHBENQXJG-FPLPWBNLSA-N HMDB03229 FA oxo(9:0) oxo-nonanoic acid 4.515759092 172.1101292 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N 0 FA oxo(18:0) 3.838124262 298.251549 0 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB10736 FA oxo(16:0) 3.885889882 270.2196883 0 LMFA01060050 ZVNHILZUTNYFGT-UHFFFAOYSA-N 0 FA oxo(10:0) 4.403017703 186.1257959 0 LMFA01060028 YXTHWTPUTHTODU-UHFFFAOYSA-N HMDB10724 FA methyl(6:0) 4.628700457 130.0995193 0 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N 0 FA methyl(16:1) 3.833236972 268.2406762 0 LMFA01020203 DINXWFVSXJCVPK-JQIJEIRASA-N 0 FA methyl(15:0) tridecanedioic acid 4.964551043 258.1834957 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N 0 FA methyl(12:0) dodecanoic acid 3.9218207 214.1935858 0 LMFA01020005 YETWOCQNUTWSQA-UHFFFAOYSA-N 0 FA methyl (8:1) 4.327373782 156.1151952 0 LMFA01020103 GZECLTXOPLOEJY-SOFGYWHQSA-N 0 FA hydroxy(8:0) hydroxy-octanoic acid 7.372231855 160.110146 0 LMFA01050020 JKRDADVRIYVCCY-UHFFFAOYSA-N HMDB00711 FA hydroxy(7:0) 4.742484861 146.0944335 0 LMFA01050016 RGMMREBHCYXQMA-UHFFFAOYSA-N 0 FA hydroxy(18:2) 3.963530215 312.2304823 0 LMFA02000045 QRHSEDZBZMZPOA-ZJSQCTGTSA-N HMDB10221 FA hydroxy(10:0) 4.701453076 188.1414157 0 LMFA01050029 GHPVDCPCKSNJDR-UHFFFAOYSA-N 0 FA hydroxy (18:2) 3.899941166 296.2354108 0 LMFA01050110 NPDSHTNEKLQQIJ-ZJHFMPGASA-N 0 FA (9:2) nonadienoic acid 4.972527306 154.0995689 0 LMFA01030447 VCXVRGHERCHZLW-DYWGDJMRSA-N 0 FA (8:1) octenal 4.180748471 126.1045446 0 LMFA06000029 LVBXEMGDVWVTGY-VOTSOKGWSA-N 0 FA (8:1) 4.462295948 142.0995464 0 LMFA01030018 CWMPPVPFLSZGCY-SREVYHEPSA-N HMDB00392 FA (8:0) octanoic acid 4.530683367 144.1151533 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 FA (20:4) 3.780717707 304.2405909 C00219 LMFA01030001 YZXBAPSDXZZRGB-DOFZRALJSA-N HMDB01043 FA (20:2) 3.776303116 308.2719679 0 LMFA01030130 XSXIVVZCUAHUJO-AVQMFFATSA-N 0 FA (20:1) 3.753089054 310.2877434 0 LMFA01030084 LQJBNNIYVWPHFW-QXMHVHEDSA-N 0 FA (18:1) 3.795945971 282.256247 0 LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N 0 FA (14:1) tetradecenoic acid 3.890894787 226.1933773 0 LMFA01030047 IBYFOBGPNPINBU-OUKQBFOZSA-N HMDB10732 FA (12:1) dodecenoic acid 4.015071206 198.1621899 0 LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N HMDB10729 FA (10:2) Decadienoic acid 4.730544982 214.1208163 0 LMFA01030101 YKHVVNDSWHSBPA-JPDBVBESSA-N 0 Erythrulose 1-phosphate 16.83729136 200.0086466 C03394 0 TZCZUVPSFJZERP-UHFFFAOYSA-N 0 Erythronicacid 17.10860805 136.0375004 0 0 JPIJQSOTBSSVTP-PWNYCUMCSA-N HMDB00613 Erythritol 11.56878631 122.0579702 C00503 0 UNXHWFMMPAWVPI-UHFFFAOYSA-N HMDB02994 Epinephrinesulfate 11.83873793 263.0466147 0 0 AELFRHHZGTVYGJ-QMMMGPOBSA-N HMDB01876 D-Xylonolactone 16.00224391 148.0373222 C02266 0 XXBSUZSONOQQGK-FLRLBIABSA-N HMDB11676 D-Xylonate 13.68522034 166.0480268 C00502 0 QXKAIJAYHKCRRA-RUVKFHFMSA-M 0 D-Threonine 19.76322774 119.058382 C00820 0 AYFVYJQAPQTCCC-STHAYSLISA-N 0 dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose 14.55673946 529.087366 C12318 0 IVWGOICUSBJICO-OJEZURLMSA-N 0 D-Sedoheptulose 7-phosphate 16.27869666 290.0405916 C05382 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N 0 D-Ribulose 5-phosphate 14.97595278 230.0193361 C00199 0 FNZLKVNUWIIPSJ-UHNVWZDZSA-N HMDB00618 D-Ribose 10.86005512 186.029473 C00121 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB00283 D-Ribitol 5-phosphate 15.57199539 232.0349143 C01068 0 VJDOAZKNBQCAGE-LMVFSUKVSA-N 0 D-Proline 19.85474485 115.0634117 C00763 0 ONIBWKKTOPOVIA-SCSAIBSYSA-N HMDB03411 Dodecanedioic acid 4.264573762 230.1520728 C02678 LMFA01170009 TVIDDXQYHWJXFK-UHFFFAOYSA-N HMDB00623 Docosanoic acid 3.714942702 340.3342881 C08281 LMFA01010022 UKMSUNONTOPOIO-UHFFFAOYSA-N HMDB00944 D-Mannonate 13.61679145 196.058513 C00514 0 RGHNJXZEOKUKBD-MBMOQRBOSA-M 0 D-Mannitol 1-phosphate 15.96272523 262.0459536 C00644 0 GACTWZZMVMUKNG-UHFFFAOYSA-N HMDB01530 Diketogulonicacid 11.58789599 192.0271514 C04575 LMFA01060195 GJQWCDSAOUMKSE-STHAYSLISA-N HMDB05971 Diisopropyl adipate 4.602281852 230.152052 C14523 0 ZDQWESQEGGJUCH-UHFFFAOYSA-N 0 Dihydrogenphosphate 14.30338906 96.96899198 0 0 NBIIXXVUZAFLBC-UHFFFAOYSA-M HMDB02105 Dibenz[a,h]anthracene 3.942334331 314.0860968 C14325 0 LHRCREOYAASXPZ-UHFFFAOYSA-N 0 D-Glycerate 11.99834139 106.0266433 C00258 0 RBNPOMFGQQGHHO-UWTATZPHSA-N HMDB00139 D-Glucuronate 16.17841054 194.0428014 C00191 0 AEMOLEFTQBMNLQ-AQKNRBDQSA-N HMDB00127 D-Glucono-1,5-lactone 11.1928161 224.0535468 C00198 0 PHOQVHQSTUBQQK-SQOUGZDYSA-N HMDB00150 D-Gluconic acid 14.32133225 196.0584852 C00257 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625 D-Glucarate 16.20802416 210.0377803 C00818 0 DSLZVSRJTYRBFB-LLEIAEIESA-L 0 D-Galactose 14.74736054 180.0635204 C00124 0 WQZGKKKJIJFFOK-SVZMEOIVSA-N HMDB00143 D-Galactarate 17.60218969 210.0378091 C00879 LMFA01170107 DSLZVSRJTYRBFB-UHFFFAOYSA-N HMDB00639 D-Erythrose 10.66089851 120.0423223 C01796 0 FMAORJIQYMIRHF-HERZVMAMSA-N HMDB02649 Dephospho-CoA 9.369199965 687.1496754 C00882 0 KDTSHFARGAKYJN-IBOSZNHHSA-N HMDB01373 Deoxyuridine 7.978003403 228.0749181 C00526 0 MXHRCPNRJAMMIM-SHYZEUOFSA-N HMDB00012 Deoxyribose 8.969509086 134.0580437 C01801 0 PDWIQYODPROSQH-PYHARJCCSA-N HMDB03224 delta1-Piperideine-2-carboxylate 8.178025278 127.0634242 C04092 0 GEJXSVNGWOSZPC-UHFFFAOYSA-N HMDB01084 Deaminohydroxyblasticidin S 8.580566061 423.1857061 C03860 0 REIIQZAQCCFGIJ-LBLJTAPMSA-N 0 Deacetylcephalosporin C 13.51176868 419.100067 C03112 0 XWCFYHBHOFBVIV-JWKOBGCHSA-N 0 D-Asparagine 13.97800934 132.053589 C01905 0 DCXYFEDJOCDNAF-UWTATZPHSA-N 0 D-Arabitol 12.71024481 152.0685939 C01904 0 HEBKCHPVOIAQTA-QWWZWVQMSA-N HMDB00568 D-Arabinonate 12.98711363 166.0478911 C00878 0 QXKAIJAYHKCRRA-JJYYJPOSSA-M 0 D-4'-Phosphopantothenate 15.25184203 299.0773964 C03492 0 XHFVGHPGDLDEQO-ZETCQYMHSA-N HMDB01016 D-2-Hydroxyisocaproate 8.138696983 132.078747 C03264 LMFA01050402 LVRFTAZAXQPQHI-RXMQYKEDSA-N HMDB00624 Cytomycin 12.60961218 405.1766408 C01567 0 NXYZPLILSHUEBR-LBLJTAPMSA-N 0 CysteineMercaptoethanol disulfide 14.77192496 232.9947846 0 0 0 0 Cystathionine 16.94677577 222.0674395 C00542 0 ILRYLPWNYFXEMH-UHFFFAOYSA-N HMDB00455 Cys-Cys-Gly-Tyr 9.518406605 444.1148564 0 0 0 0 Cryogenine 7.589240402 435.2042112 C10585 0 UBSAECZDGDZVCX-CZRXUGQMSA-N 0 Crotonoside 16.76534526 283.0919394 C08432 0 MIKUYHXYGGJMLM-UUOKFMHZSA-N 0 CoA-glutathione 17.69510919 536.0924289 C00920 0 JYKWMJBUIXNJOG-JHKACSFWSA-N 0 CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) 3.532568827 725.4928179 0 0 YIWPJZWENWWTFX-QYICCDPNSA-N HMDB10246 CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)/16:1(9Z)) 3.54124722 712.4853664 0 0 JXQZRSANXUOWTP-AYQUJJAZSA-N HMDB10237 cis-Aconitate 18.71527208 174.0165915 C00417 0 GTZCVFVGUGFEME-IWQZZHSRSA-N HMDB00072 cis-Acetylacrylate 14.24919443 114.0317803 C07091 0 XGTKSWVCNVUVHG-IHWYPQMZSA-N 0 Cholesterolsulfate 3.625377107 466.3120429 0 LMST05020016 BHYOQNUELFTYRT-DPAQBDIFSA-N HMDB00653 Cholate 4.957334966 408.2878722 C00695 LMST04010001 BHQCQFFYRZLCQQ-OELDTZBJSA-N HMDB00619 Chelirubine 12.10692354 361.0946952 C06327 0 RNSBFHHWMMKJAM-UHFFFAOYSA-N 0 Chelilutine 11.02762518 377.125934 C12229 0 LZJHNXHYKRKCDZ-UHFFFAOYSA-N 0 Cer(d40:1) 4.667156895 621.6065692 0 0 AOHMXFJFQLUIJL-RDUWXOKWSA-N HMDB11766 Centarol 4.763091985 284.1991553 C09632 0 NUXLUAXOQWMFEE-CXTNEJHOSA-N 0 Cellopentaose 17.62554013 828.2757493 C06218 0 FTNIPWXXIGNQQF-FFFJRYSISA-N 0 CDP-ribitol 16.78261494 537.0772575 C00789 0 DPJKHFICSGCNIR-HRENORGGSA-N 0 Carpacin 4.641416626 192.0789184 C10435 0 OTRFVHWXENKCEG-ONEGZZNKSA-N 0 Carbetamide 5.002265156 236.1164482 C11075 0 AMRQXHFXNZFDCH-VIFPVBQESA-N 0 captopril 4.874709857 217.0774516 D00251 0 FAKRSMQSSFJEIM-RQJHMYQMSA-N 0 Butanoylphosphate 13.85378165 168.0187641 C02527 0 JSHMCUNOMIZJDJ-UHFFFAOYSA-N 0 Butanoic acid 8.032831319 88.05235698 C00246 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N HMDB00039 Botrydial 4.975274227 310.1787132 C09622 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N 0 betaine aldehyde hydrate 21.2487297 165.1002608 C07345 0 HEHORKLRCFPRON-UHFFFAOYSA-N 0 beta-D-Glucose 13.03066412 180.0635683 C00221 0 WQZGKKKJIJFFOK-VFUOTHLCSA-N HMDB00516 beta-D-Digitalopyranose 7.435503549 178.0841492 C08235 0 OEKPKBBXXDGXNB-IBISWUOJSA-N 0 beta-Cymaropyranose 8.734047059 208.0949063 C08234 0 DBDJCJKVEBFXHG-XZBKPIIZSA-N 0 Bendiocarb 8.096828171 223.0845433 C14433 0 XEGGRYVFLWGFHI-UHFFFAOYSA-N 0 Bakkenolide A 4.090087501 234.1620832 C09350 0 OVXAYHNZXBOVPV-QMGNLALYSA-N 0 ATP 17.31146772 506.9965934 C00002 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N HMDB00538 Asp-Cys-Gly 17.32131039 339.0741933 0 0 0 0 Ascorbate 2-sulfate 18.74243676 255.9888573 C02812 0 XDBMXUKHMOFBPJ-URVZRBSTSA-N 0 Apiole 4.300290426 222.089451 C10429 0 QQRSPHJOOXUALR-UHFFFAOYSA-N 0 Apigeninidin 15.59480765 254.0576239 C08574 0 ZKMZBAABQFUXFE-UHFFFAOYSA-O 0 Anatalline 8.495586194 275.1194822 C12454 0 COWQBMIVVHLMNO-UHFFFAOYSA-N 0 Anacardic acid 3.821494205 348.2670009 C10759 0 ADFWQBGTDJIESE-UHFFFAOYSA-N 0 alpha-D-Glucose 11.72970153 180.0635627 C00267 0 WQZGKKKJIJFFOK-DVKNGEFBSA-N HMDB03345 allopurinol 13.87228489 136.0383529 D00224 0 JFZSDNLQDTYVEE-UHFFFAOYSA-N 0 Allogibberic acid 10.78938002 284.140743 C09061 0 IFYWTLQMNWNCFH-WCZJQEMASA-N 0 Allantoin 14.11024254 158.0440898 C01551 0 POJWUDADGALRAB-UHFFFAOYSA-N HMDB00462 Alizarin 7.916372961 240.0419394 C01474 0 RGCKGOZRHPZPFP-UHFFFAOYSA-N 0 Ala-Lys-Met-Trp 14.3631843 534.2609761 0 0 0 0 Adenine 8.61134901 135.0546142 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 Acetylpyruvate 7.39308689 130.0267933 C02132 0 UNRQTHVKJQUDDF-UHFFFAOYSA-N 0 Acetyl-maltose 16.48610803 384.1268041 C02130 0 IJVLHLCOMOKFHH-DURRTVQMSA-N 0 Acetyl phosphate 15.79863109 139.987547 C00227 0 LIPOUNRJVLNBCD-UHFFFAOYSA-N HMDB01494 Acetoacetate 14.77471465 102.0317023 C00164 LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N HMDB00060 a Cysteine adduct 7.386522827 191.0254949 0 0 0 0 9S,15S-dihydroxy-11-oxo-16,16-dimethyl-5Z,13E-prostadienoic acid 4.057346909 380.2565446 0 LMFA03010052 ZEMOZGYCFBTCMC-MBNOUSKYSA-N 0 9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R] 4.491250003 354.2413516 C13809 LMFA03110001 PXGPLTODNUVGFL-NAPLMKITSA-N HMDB05083 8-oxo-7,8-dihydro-2'-GTP 19.00136547 538.9863543 0 0 0 0 8,8-Dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 4.686449951 304.1097094 0 LMPK12110020 RBKWJAHRWPDNPM-UHFFFAOYSA-N 0 7-methylthioheptyl glucosinolate 14.67488327 463.1000035 0 0 0 0 7-Aminocephalosporanic acid 12.56707185 272.0469317 C07756 0 HSHGZXNAXBPPDL-HZGVNTEJSA-N 0 6-Phospho-D-gluconate 18.29153463 276.0250894 C00345 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N HMDB01316 6-Phospho-2-dehydro-D-gluconate 18.29780456 274.0094231 C01218 0 ZKUSPPOKDDRMIU-UHFFFAOYSA-N 0 6-Oxocineole 4.261737392 168.1151588 C00848 LMPR0102090064 CCBAAZXPXFYPBE-UHFFFAOYSA-N 0 6-oxo-9S,11R,15S-trihydroxy-13E-prostenoic acid 4.755822945 370.2358793 C05961 LMFA03010001 KFGOFTHODYBSGM-ZUNNJUQCSA-N HMDB02886 6-Methylpretetramide 11.11338382 365.0896376 C06629 0 WBDQDVXPSGTJAV-UHFFFAOYSA-N 0 6-Hydroxymellein 4.944888891 194.0580878 C02379 0 DHLPMLVSBRRUGA-RXMQYKEDSA-N 0 6-endo-Hydroxycineole 4.112019695 170.1308345 C03092 LMPR0102090065 YVCUGZBVCHODNB-ZCUBBSJVSA-N 0 6-Acetyl-D-glucose 15.74945397 222.0741673 C02655 0 ILLOJQCWUBEHBA-JAJWTYFOSA-N 0 5'-methylthioinosine 8.985969257 300.0889212 0 0 UROAEDAOHUCGDD-YJTBBNRCSA-N 0 5-Methyltetrahydrofolate 14.03242234 459.1871514 C00440 0 ZNOVTXRBGFNYRX-ZGTCLIOFSA-N HMDB01396 5-L-Glutamylglycine 16.40535834 204.0747331 0 0 ACIJGUBIMXQCMF-BYPYZUCNSA-N HMDB11667 5-Hydroxypentanoate 7.382428318 118.0630896 C02804 LMFA01050010 PHOJOSOUIAQEDH-UHFFFAOYSA-N 0 5-Hydroxymethyldeoxycytidylate 11.06739071 337.0678431 C03997 0 BTIWPBKNTZFNRI-XLPZGREQSA-N 0 5-Dehydro-4-deoxy-D-glucarate 13.95721235 228.003911 C00679 0 QUURPCHWPQNNGL-ZAFYKAAXSA-N 0 5'-chloroformycin 14.67292929 301.0572189 0 0 BNEHEACQOZFLPX-UOQNBVRUSA-N 0 5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone 16.0369074 299.0314311 C04798 0 NGWWIKMKDDRAOU-UHFFFAOYSA-N 0 5-Acetylamino-6-formylamino-3-methyluracil 9.806689308 226.0704137 C16365 0 RDZNZFGKEVDNPK-UHFFFAOYSA-N HMDB11105 5-6-Dihydrouridine 9.792812128 246.0854701 0 0 ZPTBLXKRQACLCR-XVFCMESISA-N HMDB00497 5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline 4.660471344 191.0584358 C06725 0 IYHQVDIUZANYNW-UHFFFAOYSA-N 0 5,6-Dihydrouracil 7.575668811 114.0430302 C00429 0 OIVLITBTBDPEFK-UHFFFAOYSA-N HMDB00076 5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)- imidazole-4-carboxamide 16.86175867 623.0882167 C04896 0 QOUSHGMTBIIAHR-KEOHHSTQSA-N 0 5-(2-Hydroxyethyl)-4-methylthiazole 4.837268225 189.0461601 C04294 0 BKAWJIRCKVUVED-UHFFFAOYSA-N 0 4-Pyridoxate 4.892525736 183.0534104 C00847 0 HXACOUQIXZGNBF-UHFFFAOYSA-N HMDB00017 4-Oxoglutaramate 10.67117874 145.0376055 C05572 0 UGKYJAWJZICPEX-UHFFFAOYSA-N 0 4-Methylene-L-glutamate 13.17254511 205.058796 C00651 0 RCCMXKJGURLWPB-BYPYZUCNSA-N 0 4-Hydroxybutanoic acid 9.208426705 104.0473982 C00989 LMFA01050006 SJZRECIVHVDYJC-UHFFFAOYSA-N HMDB00710 4-Hydroxyaminoquinoline N-oxide 11.39526612 212.0356998 C04050 0 XGXCMUKDRZHNCO-UHFFFAOYSA-N 0 4-Hexyloxyphenol 4.580362108 194.1308412 C14305 0 XIIIHRLCKLSYNH-UHFFFAOYSA-N 0 4-Dihydroxyethyl-8,9-epoxy-enediyne 11.71921982 226.0624915 C11446 0 VMDQGDOIIPCVIS-QNPGQJGNSA-N 0 4-Dedimethylamino-4-oxo-anhydrotetracycline 10.08701348 397.0793913 C06627 LMPK07000007 OJQSYBOSDDVFNO-REVXXAFSSA-N 0 4-Amino-4-deoxychorismate 12.16333456 225.0639154 C11355 0 OIUJHGOLFKDBSU-HTQZYQBOSA-N 0 4-(2-Aminophenyl)-2,4-dioxobutanoate 7.394628321 207.0536177 C01252 0 CAOVWYZQMPNAFJ-UHFFFAOYSA-N HMDB00978 3-Ureidoisobutyrate 16.66982924 146.0692126 C05100 0 PHENTZNALBMCQD-UHFFFAOYSA-N HMDB02031 3-ureidoacrylate 12.33550807 112.0271339 0 0 0 0 3-sulfopropanoate 17.19707807 153.9937598 0 0 0 0 3-Succinoylpyridine 4.898054403 179.0584145 0 0 JGSUNMCABQUBOY-UHFFFAOYSA-N HMDB00992 3-Propylmalate 12.38273843 176.0685817 C02123 LMFA01170064 LOLHYFQEDPGSHZ-AKGZTFGVSA-N 0 3-Oxopropanoate 9.644740403 88.0160301 C00222 0 OAKURXIZZOAYBC-UHFFFAOYSA-N HMDB11111 3-Oxododecanoic acid 4.117022744 214.1572074 C02367 LMFA01060091 DZHSPYMHDVROSM-UHFFFAOYSA-N HMDB10727 3-Methyl-2-oxobutanoic acid 8.437975211 116.0474252 C00141 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N HMDB00019 3-ketothreonine 10.6174268 117.0426713 0 0 SAUCHDKDCUROAO-UHFFFAOYSA-M 0 3-Hydroxytetradecanedioicacid 4.996550529 274.1783093 0 LMFA01170094 CEDZIURHISELSQ-UHFFFAOYSA-N HMDB00394 3-Hydroxysebacicacid 10.76883027 218.1156728 0 LMFA01170092 OQYZCCKCJQWHIE-UHFFFAOYSA-N HMDB00350 3-Hydroxypropenoate 8.441561612 88.01606833 C12069 0 ZJKIBABOSPFBNO-OWOJBTEDSA-N 0 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 21.46818413 250.1534432 C01259 0 ZRJHLGYVUCPZNH-MQWKRIRWSA-O HMDB01422 3-Hydroxydodecanedioicacid 4.993315664 246.1469556 0 LMFA01170089 FYVQCLGZFXHEGL-UHFFFAOYSA-N HMDB00413 3-Ethylmalate 15.59215103 162.0529938 C01989 0 JUCRENBZZQKFGK-UHFFFAOYSA-N 0 3-Deoxy-D-manno-octulosonate 8-phosphate 17.75728413 354.0121107 C04478 0 RTNBXJBOAIDPME-SHUUEZRQSA-N 0 3-butenyl-thiohydroximate-O-sulfate 4.956469024 210.997585 0 0 0 0 3-beta-D-Galactosyl-sn-glycerol 14.42646439 300.1050445 C05401 0 NHJUPBDCSOGIKX-NTXXKDEISA-N HMDB06790 3-Amino-1-methyl-5H-pyrido[4,3-b]indole 11.89963153 233.0722656 C14416 0 LKKMLIBUAXYLOY-UHFFFAOYSA-N 0 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate 4.794849088 406.2724427 C01292 0 MIHNUBCEFJLAGN-FPKQAUSASA-N 0 3,6,8-Trimethylallantoin 12.56674171 200.0910238 C16362 0 SUPBSHBVIKDGQN-UHFFFAOYSA-N 0 3,5/4-Trihydroxycyclohexa-1,2-dione 11.55799998 160.0373651 C04287 0 SHFQRUVRUBHHRE-CJPQEGFPSA-N 0 3,4-Dihydroxyphenylacetaldehyde 4.735912624 152.0474615 C04043 0 IADQVXRMSNIUEL-UHFFFAOYSA-N HMDB03791 3-(Methylthio)propionic acid 9.637912432 166.0301345 C08276 LMFA01130006 CAOMCZAIALVUPA-UHFFFAOYSA-N HMDB01527 3-(4-Hydroxyphenyl)pyruvate 8.181510571 180.0424523 C01179 0 KKADPXVIOXHVKN-UHFFFAOYSA-N HMDB00707 3-(4-Hydroxyphenyl)lactate 9.127662023 182.0581241 C03672 0 JVGVDSSUAVXRDY-UHFFFAOYSA-N HMDB00755 2-Protocatechoylphloroglucinolcarboxylate 11.53033985 306.036892 C04524 0 GRXIELRCPYIEQI-UHFFFAOYSA-N 0 2-Oxosuccinamate 8.96698904 131.0219687 C02362 0 ONGPAWNLFDCRJE-UHFFFAOYSA-N 0 2-Oxoglutarate 16.14663027 146.0216866 C00026 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB00208 2-Oxoglutaramate 7.720024278 145.0376465 C00940 0 COJBGNAUUSNXHX-UHFFFAOYSA-N HMDB01552 2-Oxobutanoate 12.70835553 102.0317054 C00109 LMFA01060002 TYEYBOSBBBHJIV-UHFFFAOYSA-N HMDB00005 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose 13.12881982 326.1215152 C08244 0 VSRVRBXGIRFARR-OUEGHFHCSA-N 0 2-Methylcitrate 17.66436185 206.04288 C02225 0 YNOXCRMFGMSKIJ-WVBDSBKLSA-N HMDB00379 2-Methyl-3-hydroxybutyricacid 6.172467164 118.0630959 0 LMFA01050391 VEXDRERIMPLZLU-UHFFFAOYSA-N HMDB00354 2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 7.318354566 242.1521361 0 0 0 0 2-Hydroxymalonate 17.77409198 120.005957 C02287 0 ROBFUDYVXSDBQM-UHFFFAOYSA-L 0 2-Hydroxyethanesulfonate 11.18247754 125.9987148 C05123 0 SUMDYPCJJOFFON-UHFFFAOYSA-N HMDB03903 2-Hydroxybutanoic acid 8.129078289 104.0474049 C05984 LMFA01050004 AFENDNXGAFYKQO-VKHMYHEASA-N HMDB00008 2-Hydroxy-3-oxopropanoate 8.352537998 104.0110038 C01146 0 QWBAFPFNGRFSFB-UHFFFAOYSA-N HMDB06938 2-Hydroxy-3-oxoadipate 8.748285017 222.0377307 C03217 0 DVIFFQAOYQDXGL-UHFFFAOYSA-N 0 2-Hydroxy-2,4-pentadienoate 14.71829535 114.0317828 C00596 0 VHTQQDXPNUTMNB-ONEGZZNKSA-N 0 2-Formaminobenzoylacetate 6.064212799 207.0535487 C05835 0 ZGQVEYFFYPOUKD-UHFFFAOYSA-N 0 2-Ethylhexyl phthalate 7.198831285 278.1519384 C03343 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N HMDB13248 2-Deoxy-D-ribose 5-phosphate 14.41657328 214.024427 C00673 0 KKZFLSZAWCYPOC-PYHARJCCSA-N HMDB01031 2-Dehydro-D-xylonate 12.97708179 164.0322683 C02928 0 NKOHBIIOWAKHMF-GBXIJSLDSA-N 0 2-Dehydro-3-deoxy-D-glucarate 12.01298985 192.0272042 C03921 0 QUURPCHWPQNNGL-OKKQSCSOSA-N 0 2-C-Methyl-D-erythritol 4-phosphate 14.10753861 216.0403281 C11434 0 XMWHRVNVKDKBRG-UHNVWZDZSA-N 0 2-Butenoate 15.48797892 86.03681294 C01771 LMFA01030194 LDHQCZJRKDOVOX-NSCUHMNNSA-N HMDB10720 2-Aminobutan-4-olide 14.85201262 101.0477475 C02926 0 QJPWUUJVYOJNMH-UHFFFAOYSA-N 0 2-amino-5-methyl-muconate semialdehyde 11.16322166 155.058304 0 0 RJEIXJLDJPPFTI-JGDUWUCISA-M 0 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine 12.03900829 195.0758159 C01300 0 CQQNNQTXUGLUEV-UHFFFAOYSA-N 0 2-Aceto-2-hydroxybutanoate 14.30595805 146.0580358 C00659 0 VUQLHQFKACOHNZ-UHFFFAOYSA-N 0 2-5-Furandicarboxylicacid 13.43907616 156.0060051 0 0 CHTHALBTIRVDBM-UHFFFAOYSA-N HMDB04812 2,5-Dioxopentanoate 12.09940001 130.0267525 C00433 0 VHKNBDIQDAXGBL-UHFFFAOYSA-N 0 2,3-Dimethylmaleate 13.47698068 144.0423723 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N 0 2,3-Dihydroxycyclopentaneundecanoic acid 4.605211092 286.2147864 C14987 0 NHWAOBNJSBDJAL-UHFFFAOYSA-N 0 2,3,4,5-Tetrahydropyridine-2-carboxylate 13.82660905 127.0634046 C00450 0 CSDPVAKVEWETFG-YFKPBYRVSA-N HMDB12130 2,3,4,5-Tetrahydrodipicolinate 13.24116201 171.053227 C03972 0 CXMBCXQHOXUCEO-BYPYZUCNSA-N HMDB12289 2-(Acetamidomethylene)succinate 15.13768887 187.048157 C01215 0 CPBSBMPDIRRVGP-HYXAFXHYSA-N 0 2 -(Butylamido)-4-hydroxybutanoic acid 7.397312681 189.1001269 C11843 0 FWULQXYJOANGSS-UHFFFAOYSA-N 0 1-thio-beta-D-glucose 8.526463756 196.0407316 0 0 0 0 1-O-Methyl-myo-inositol 10.39051927 194.0791848 C03659 0 DSCFFEYYQKSRSV-AGZHHQKVSA-N 0 1-O-Hexadecyl-sn-glycerol 4.093290599 316.2982049 C13859 0 OOWQBDFWEXAXPB-UHFFFAOYSA-N 0 15-Keto-prostaglandinE2 4.246424421 350.2096862 C04707 LMFA03010030 YRTJDWROBKPZNV-KMXMBPPJSA-N HMDB03175 12-Hydroxydihydrochelirubine 7.393247723 425.1109064 C05193 0 LEHAJESKGINQOW-UHFFFAOYSA-N 0 1-18:2-2-18:2-monogalactosyldiacylglycerol 4.168580699 794.5566636 0 0 JHUJPKVBFXKXPT-MAZCIEHSSA-N 0 [ST hydrox] N-(3alpha-hydroxy-5beta-cholan-24-oyl)-glycine 3-sulfate 4.368122748 513.2764987 C11301 LMST05030004 FHXBAFXQVZOILS-OETIFKLTSA-M HMDB02639 [ST (12:0) homo-seco-cholestatrien-tetrol 3.365446989 488.3134638 0 LMST03020315 UKQNCFNXBITWKF-JUOPNIRESA-N 0 [SP (24:0)] N-(tetracosanoyl)-sphing-4-enine 4.693055677 649.6375772 C00195 LMSP02010012 ZJVVOYPTFQEGPH-AUTSUKAISA-N HMDB04956 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 3.984184418 647.6221718 C00195 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N HMDB04953 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 3.908755721 537.513197 C00195 LMSP02010004 YDNKGFDKKRUKPY-TURZORIXSA-N HMDB04949 [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine 4.127661726 523.2915743 0 LMGP03050001 JZWNYZVVZXZRRH-YFKVPUFHSA-N 0 [PR] Tretinoin/All-Trans Retinoic Acid 3.969084572 300.2091924 C00777 LMPR01090019 SHGAZHPCJJPHSC-YCNIQYBTSA-N HMDB01852 [PR] N-tryptophanyl-35-aminobacteriohopane-32,33,34-triol 4.047029024 767.5376948 0 LMPR04000016 XTJANJPNCSBRIB-XYDBGSQQSA-N 0 [PI(20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 4.107601802 620.2969499 0 LMGP06050006 LXUGKKVCSTYZFK-MUOQEERCSA-N 0 [PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 4.140697307 600.32823 0 LMGP06050004 MXAFDFDAIFZFET-HULSJBAWSA-N 0 [PI(16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol) 4.225349984 572.2967841 0 LMGP06050002 UOXRPRZMAROFPH-IOHPDQHLSA-N 0 [PG (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 3.85239021 532.2806937 0 LMGP04050010 GXPOZJZFGYCEMT-VEKMRQFKSA-N 0 [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) 3.864849406 510.2959905 0 LMGP04050003 FQQQKGAFQIIGLQ-XRDMFJJNSA-N 0 [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.865404598 512.3112109 0 LMGP04050009 HFJVKBVEKQHVTO-XZOQPEGZSA-N 0 [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 3.873168972 484.2805216 0 LMGP04050008 BVJSKAUUFXBDOB-LEWJYISDSA-N 0 [PE(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 4.580913978 437.2910029 0 LMGP02070001 QYTPGOPLNFESQC-NUTQULCTSA-N HMDB11152 [PA(16:0/0:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 4.634197871 410.2429288 C00416 LMGP10050006 YNDYKPRNFWPPFU-GOSISDBHSA-N HMDB07853 [PA(14:0/0:0)] 1-tetradecanoyl-2-sn-glycero-3-phosphate 4.713252012 382.2113021 0 LMGP10050007 FAZBDRGXCKPVJU-MRXNPFEDSA-N 0 [Fv] 4-Methoxylonchocarpin 8.744044344 372.1120747 0 LMPK12120079 XEVCTBKORYCFCZ-UXBLZVDNSA-N 0 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.85200405 136.0373324 C01620 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N HMDB00943 [FA oxo,methyl(4:0)] 2-oxo-4-methylthio-butanoic acid 10.30123534 194.0248709 C01180 LMFA01060170 SXFSQZDSUWACKX-UHFFFAOYSA-N HMDB01553 [FA oxo(14:0)] 3-oxo-tetradecanoic acid 3.998727286 242.1886575 0 LMFA01060099 XLKOZYOVXNPWGT-UHFFFAOYSA-N HMDB10730 [FA methyl(4:1)] 2-methyl-2E-butenoic acid 12.73689193 100.052459 0 LMFA01020029 UIERETOOQGIECD-ARJAWSKDSA-N 0 [FA hydroxy(11:1)] undecenoic acid 4.200115165 200.1415677 0 LMFA01050164 NOAFRVYUFCNMLG-UHFFFAOYSA-N 0 [FA hydroxy(11:1)] 2-hydroxy-10-undecenoic acid 4.681377218 200.1414875 0 LMFA01050164 NOAFRVYUFCNMLG-UHFFFAOYSA-N 0 [FA (7:0/2:0)] Heptanedioic acid 13.37437165 160.073675 C02656 LMFA01170051 WLJVNTCWHIRURA-UHFFFAOYSA-N HMDB00857 [FA (24:0)] 15Z-tetracosenoic acid 3.675262507 366.3500239 C08323 LMFA01030092 GWHCXVQVJPWHRF-KTKRTIGZSA-N HMDB02368 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 3.759197386 332.2720483 C16527 LMFA01030178 TWSWSIQAPQLDBP-DOFZRALJSA-N HMDB02226 [FA (11:0/2:0)] Undecanedioic acid 8.603134833 216.1364206 0 LMFA01170007 LWBHHRRTOZQPDM-UHFFFAOYSA-N HMDB00888 [FA (10:0/2:0)] Decanedioic acid 4.71452777 202.1207406 C08277 LMFA01170006 CXMXRPHRNRROMY-UHFFFAOYSA-N HMDB00792 (S)-Lactate 9.704680318 90.03171089 C00186 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190 (S)-F-Willardiine 12.31366261 255.0415978 C13671 0 YIBVSVWKLVBIKS-LRYVRFSDSA-N 0 (S)-Carnitine 10.29868729 161.1053243 C15025 0 PHIQHXFUZVPYII-LURJTMIESA-N 0 (S)-2-Acetolactate 14.81666158 132.0424293 C06010 0 NMDWGEGFJUBKLB-YFKPBYRVSA-N HMDB06855 (S)-2-Aceto-2-hydroxybutanoate 8.784399969 146.0580357 C06006 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N HMDB06900 (S)-1-Pyrroline-5-carboxylate 15.54304057 113.0477644 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 (R)-AMAA 15.37568724 172.0484501 C13739 0 XIHYCWZNHQMZSX-SCSAIBSYSA-N 0 (R)-3-Hydroxy-3-methyl-2-oxopentanoate 7.357804547 146.0580798 C14463 0 YJVOWRAWFXRESP-ZCFIWIBFSA-N 0 (R)-2-Hydroxyglutarate 15.54114546 148.0373338 C01087 0 HWXBTNAVRSUOJR-GSVOUGTGSA-N HMDB00606 (R)-2-Ethylmalate 14.41299241 162.0529934 C02488 0 YVYGHRNLPUMVBU-ZCFIWIBFSA-N 0 (E)-Glutaconate 15.72536267 130.0267747 C02214 LMFA01170109 XVOUMQNXTGKGMA-OWOJBTEDSA-N HMDB00620 (E)-3-(Methoxycarbonyl)pent-2-enedioate 9.338790027 234.0377964 C11514 0 BRYKYSQCLNCYQW-DUXPYHPUSA-N 0 (5-Phenyl-1,2,4-triazol-3-yl)urea 7.478841439 249.0864808 C15383 0 RUQGXFJIPMDCFD-UHFFFAOYSA-N 0 (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate 16.15102009 192.0272295 0 0 GJQWCDSAOUMKSE-SCQFTWEKSA-N HMDB06511 (3S,5S)-carbapenam 14.65225899 201.063841 0 0 RJPDELAUUYAFTQ-WHFBIAKZSA-M 0 (2S)-2-Isopropyl-3-oxosuccinate 8.532031851 174.0529339 C04236 0 HIIZAGQWABAMRR-BYPYZUCNSA-N HMDB12149 (2R,4S)-2,4-Diaminopentanoate 24.21583862 132.0899873 C03943 0 PCEJMSIIDXUDSN-IUYQGCFVSA-N 0 (1-Ribosylimidazole)-4-acetate 13.98349029 258.0854082 C05131 0 AHPWEWASPTZMEK-PEBGCTIMSA-N HMDB02331 (+-)-5-Deoxykievitone 10.1021866 340.1306516 C10418 LMPK12050458 JIJYZALGIIQXKE-UHFFFAOYSA-N 0 (-)-Jasmonic acid 4.536631844 210.125844 C08491 LMFA02020001 ZNJFBWYDHIGLCU-HWKXXFMVSA-N 0 alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphonate 12.16558392 258.0507639 0 0 0 0 METABOLITES_END #END