#METABOLOMICS WORKBENCH DovileAnderson_20220118_215937 DATATRACK_ID:3042 STUDY_ID:ST002066 ANALYSIS_ID:AN003365 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 POSITIVE 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 4 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 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105555.1875 58574.19141 62313.68359 40351.42969 67156.17969 64805.79688 50464.78906 32727.58008 69916.92188 40127.89453 52828.57422 27619.44727 91092.125 54784.23828 42179.24609 40538.25391 60643.03516 43755.68359 73956.89063 35977.60938 14582.15039 0 0 0 49050.10938 gamma-glutamyl-L-alaninol 0 41305.17188 53875.30469 33513.38672 603818.5625 628763.0625 588170.9375 896466.8125 1451594.75 992495.0625 451529.8125 522290.0625 650047.875 779702.875 733256.0625 840327.75 2573091.75 1332745.5 984540.8125 2795635.5 1344790.75 632825.4375 856957.875 1690085.75 1026152.438 1465361.5 1741639.875 357349.25 962603.75 1035144.313 1084727.125 gamma-thiomethyl glutamate 0 0 0 0 228539.5625 201750.9375 384786.5313 203572.2656 204036.8281 637451.5 439845.125 326642.875 403363.5 592238.1875 356559.1563 132838.1875 178445.125 181798.2031 445851.3125 120047.7109 197845.4375 300549.5625 261490.9375 188546.5313 122011.25 196739.0313 61179.98047 87153.48438 285437.9688 323872.6563 283916.7813 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107638.3438 140383.6875 132397.7344 119821.3203 96671.96875 52976.60547 85229.13281 163359.8281 143820.6406 77997.41406 108822.8594 118902.8281 132945.0625 139631.2813 (S)-AMPA 0 0 0 0 0 75523.21094 59432.76563 67588.52344 233720.4063 32056.35352 0 12124.80078 0 0 18594.32617 46053.85938 25855.41406 13751.64258 144073.5313 35652.11719 45644.76172 105113.5781 56133.25 160572 86850.03906 0 39346.30859 19591.66211 34809.5 42019.13281 57752.84766 (S)-ATPA 0 0 0 0 77475.79688 82397.13281 146806.6406 121504.0625 70155.65625 73757.46094 84467.00781 59562.01953 75875.26563 55801.57422 122079.9766 155791.125 90395.39844 59435.65234 141807.6719 97414.53906 210915.2344 201841.3125 201456.6563 71641.80469 54576.17578 110281.8203 33171.90234 73745.14063 144419.5 113474.8516 111261.9688 (S)-Malate 71379.03125 274400.5 263962.25 304508.1563 164446048 130592856 220064880 140859472 257462288 160799552 208124832 128229960 142806208 123863048 164986304 190115392 167177472 100458424 140726864 130027488 152317536 185347936 175182256 159132048 157210080 83776664 78717480 154560416 195589632 186240672 158519856 (Z)-4-Hydroxyphenylacetaldehyde-oxime 7789.450195 18555.41602 19423.60547 14443.62988 68424.92188 22627.17578 51186.40234 16347.04688 24264.54297 48843.69922 60617.34766 46783.67578 167174.8281 68437.35156 32492.61719 37989.37891 60833.73438 22103.23242 23851.65039 0 26415.54688 0 0 27390.70313 25347.67773 3005614.5 43451.68359 38350.89844 18316.73633 237394.6719 217944.4063 (Z)-But-2-ene-1,2,3-tricarboxylate 0 0 0 0 59753.78125 91150.02344 83521.73438 52830.34766 125442.9141 64471.79297 54216.55469 41338.87891 84666.46875 70880.34375 86296.77344 103790.0156 149609 104605.4453 78254.41406 185501.9844 126515.8516 88671.0625 94628.90625 88287.65625 91325.375 102883.9531 97171.82031 44076.17969 93314.35938 88645.52344 76297.42969 [FA (16:2)] N-hexadecyl-ethanolamine 0 22631.9375 23222.98438 17619.46875 1705519.375 1522277.875 1965395.375 2594932.5 1898118.625 1396530.375 1481508.375 1349627.5 1168872.75 1241120.875 2029572.625 1716802.25 1318204 1225768.75 1613280.625 1667885.5 3039202.75 2295628.5 2715583.25 1626316.5 999405.4375 1637579.375 992020.5 1954323.875 941856.625 1659823.25 1633773.875 [FA (6:0)] O-hexanoyl-R-carnitine 0 22622.94141 14419.69043 20212.50781 3094822 3933382 1375267.5 475244.625 2282701 1243222 1075469.375 786091 1789784.125 1180826.875 1354130.5 1232604.75 1672517.375 1586331.5 1434255.625 1524841.75 4128666.25 1268008.25 1506259.75 943221.4375 1009707.438 2763283 2443777 0 1829008 1947047.875 2141247.5 [FA amino(14:0)] 2-amino-tetradecanoic acid 0 70432.01563 113032.9844 112843.6484 0 0 0 0 126363.5234 109801.3828 0 0 0 0 0 466380.1875 0 0 0 311904.9375 0 0 0 604550.125 276214.2813 150364.875 454227.0938 0 0 0 0 [FA amino(9:0)] 3R-aminononanoic acid 2826.564209 15919.18555 21651.33594 27024.16992 37201.02734 53769.62891 31557.07227 165711.2188 0 0 138805.3594 147237.9375 22779.41992 0 234048.1094 72942.89063 64641.19531 283239.8438 0 0 146344.7656 28747.9082 29434.89453 136255.4375 0 209310.3125 41449.20703 372645.5 295935.4375 234209.7188 242471.1094 [FA hydroxy(10:0)] N-(3S-hydroxydecanoyl)-L-serine 0 0 9622.578125 0 1028364.063 664448.4375 1286029.375 290747.1563 728856 386725.5313 290767.75 405102.8438 340255.9063 317368.8125 406019 335028.6875 369794.1875 317993.5938 340291.7813 431051.6563 648742.0625 415625.1563 504979.3438 365545.9375 334079.0313 520556.7188 176425.0781 582893.125 512017.25 507423.4063 459685.25 [FA hydroxy(20:4)] 5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid 0 17726.70313 46338.36328 20242.76758 365130.4063 1046309.063 667367.5625 705933.5 578956.375 100123.3359 0 244595.7656 388195.3438 194296.8438 546339.1875 109116.2813 589230.875 737505.75 1380061.75 828701.0625 0 595811.6875 993533.5625 543290.25 568874.3125 0 600607.125 147363 548465.75 528649.9375 599931.1875 [FA oxo(8:0)] 3-oxo-octanoic acid 0 0 0 0 0 0 0 0 0 149800.0938 94156.89063 36603.81641 112463.1406 90908.78906 107536.3906 62354.73828 78489.61719 70318.72656 119715.1016 108976.5313 156331.875 141411.7813 165619.8906 41672.94531 0 0 0 48161.50391 52062.57031 104987.5938 38456.49609 [FA trihydroxy(20:4)] 5S,12R,20-trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid 0 22315.59766 35498.57422 0 1427840.375 3658963 3578626 2564794.75 1198941.125 551732.1875 361498.8438 888581.5 1398968.625 774123.25 2688023.75 568832.9375 3367699.75 3213015 4403031 3475913.25 362235.7188 3202361.75 4235661 1394389.25 932259.125 0 2907564.5 823963.6875 1972101.75 1903892 2013016.625 [Fv Trihydroxy,trimethy] 2',4',4''-Trihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']dihydrochalcone 0 0 0 0 162598 48666.83594 122988.7656 0 188300.3906 56947.90625 38903.62109 17047.32031 40510.32813 33000.08594 61733.9375 0 16098.37305 0 123078.6484 106725.8047 102249.3125 0 42223.61719 118486.2422 109442 172896.625 74383.21875 0 73168.35156 68160.20313 69374.60156 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 0 65988.24219 55971.21875 54033.60547 4636894 6807586 10511757 7845330 8138642.5 5548614.5 3430798.75 6595910.5 3499893.5 4095350.75 6030735.5 6512944.5 5096623.5 5465175 10745025 7557422 12271151 7719849 9306199 9483395 6771890 8082517.5 4504679 0 6279908.5 6535276.5 6850927.5 [LysoPC(14:1)] 1-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine 0 0 0 0 208813.4063 218868.375 414626.1563 240534.8281 104477.3359 232335.0625 110663.2891 216283.8281 93326.39063 173024.8281 225229.1719 311271.3438 222522.6875 204788.2813 436599.2188 227076.7031 394583.4063 405564.5938 302688.375 246885.7344 169579.0313 193521.25 94937.26563 0 212737.6719 257758.0781 262682.1875 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 0 34122.24609 37539.46094 39183.4375 4018610.5 2667602.25 4727159 4553312 3587843.25 3225033 2444411.75 2453026.75 2116634.75 2916150.5 2872113.75 1486210.75 3015770 2073523.375 3903869.75 3327601 2857070.25 5524193.5 4941915.5 5053999 2379316.75 2142313.5 2339121.5 0 3187304 3333603 2914451.5 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 0 0 0 0 585963.375 345527.8438 952716.6875 210959.5 295817.25 718568.6875 323197.9375 161863.5156 272536.6875 269301.3438 746269.5 351659.25 350515.4375 247516.3594 663940.875 507312.125 401197.5938 698217.0625 395613.2813 285543.3125 165145.2656 301025.1563 221029.4063 301339.0313 423761.0313 420491.3438 372373.875 [PC(22:6)] 0 0 0 0 492230.25 913740.5 1260828.125 1304403 908606.3125 789334.375 589602.6875 970558.75 717266.5 747757.6875 595834.125 771531.5 703546.375 676841.6875 597669.875 600702.625 1138197 805290.1875 723029.8125 727086.1875 572467.8125 570995.1875 623503.4375 0 769615.125 926511.4375 783197 [SP amino(18:0/2:0)] 2S-aminooctadecane-1,3R-diol 0 0 0 0 1024357.688 1078251 1311675 2848415 762170.0625 1059094.5 1123128.125 1034104.688 869690.5 986772.1875 1651636 1354036 997911.6875 755954.25 1591581.25 1065219.75 1890594 1915489 2154823.75 1597015.75 768943.625 1032619.813 896801.5 1149487.875 1279089.875 1365840.25 1514804.25 [SP] Sphing-4-enine 0 19592.375 21963.61719 15304.99219 651705.0625 606812.5 895683.125 1026653.5 1047746.438 578141.4375 628473 596094.3125 459750.25 469367.125 983049 847783.0625 644384.4375 535138.1875 1512138 759600.8125 1458476.5 1027461.625 1271910.625 695053.4375 438815.375 863389.0625 489685.3125 1402199.25 796206.8125 844046.125 1035525.438 1,6-diaminohexane 0 70512.67188 68370.5 73651.64844 70992.49219 46060.63281 145394.9219 33056.81641 78887.16406 89526.29688 188215.8125 147219.0469 136442.875 83360.86719 106326.4297 88260.85156 49665.21875 55383.05078 371609.2188 57618.51563 55786.55859 135832.3594 54883.83984 65665.90625 49733.38281 71885.96875 131239.1563 126916.9922 107101.6875 103263.3203 125596.8359 12-Hydroxy-12-octadecanoylcarnitine 0 0 0 0 983894.875 991065.625 892760.1875 299609 1382587.375 588215.375 472109.6563 348633.0625 443790.0938 285233.5 433369.3125 522753.0625 470315.3438 357282 322591.4375 358184.625 844157.375 760913.9375 659423.375 740625.0625 368823.75 654283.9375 398731.2813 0 532938.625 426571.4375 467961.75 17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate 0 0 0 0 142663.3125 99945.02344 143928.125 220331.1875 125828.8672 134478.4063 118486.4375 119039.3438 112134.6406 110518.5781 99539.64844 78356.47656 80351.60156 76894.38281 116110.4688 94158.28125 120729.2422 78633.13281 113541.8438 174957.7969 108505.0156 130545.8203 61827.62891 101779.3984 94592.25781 117792.6094 90030.32813 1-butanesulfonate 0 0 0 0 67923.04688 70972.04688 258524.6875 32034.71094 17957.88086 47732.89453 128640.5078 120292.1797 128789.5625 77341.10156 62471.08984 53927.51563 132054.6875 36603.94922 85755.96875 60159.32031 63035.23438 62315.82813 54175.23438 43665.53125 125406.6797 119686.8984 71130.25 77651.25781 89592.35156 91345.96094 83423.51563 1-Deoxy-D-altro-heptulose 7-phosphate 0 0 0 0 475955.0313 709721.875 601527.8125 392224.6563 279653.4063 1189683.125 1157992.75 1130347.625 1249764 1032365.688 627471.5625 663265.375 615931 357307.3438 365784.3438 353470.4375 450101.0313 785222.0625 635588.3125 578367.5 411530 479970.625 434626.625 980976.8125 1020867.063 1039917.375 748447.875 2-(beta-D-Glucosyl)-sn-glycerol 0 0 0 0 282654.0313 220036.2969 350797.0625 181827.0625 255665.0313 159888.1719 173535.5469 124583.125 198370.8906 145990.1875 196578.3125 251782.4375 292508.75 138400.2031 341387.4688 218689.625 357510.3438 266369.1563 262661.0625 250178.9375 452160.3125 218589.9844 158863.8594 154170.5469 239540.7969 230769.3906 240117.4688 2,3-dioctanoylglyceramide 0 0 0 0 2196136.75 2576699.25 1815510.25 666310.3125 1160794.25 1747008.5 653254.625 618412.125 1100357.625 1371279.625 1677198.75 1855743.375 1149835.625 771360.1875 582693.5625 1329903.75 1467150.625 1743432.625 1067354.125 820025.5625 1064009.25 1519801 1127793.125 0 1089047.75 1001082 1189516 2,7-Anhydro-alpha-N-acetylneuraminic acid 0 0 8730.323242 5968.23291 374131.5938 409387.4688 632559.875 356542.5 664968.9375 400069.9688 374179.0625 271430.375 408432.75 347232.1563 376364.0313 376626.0625 415553.125 248576.875 388375.9375 405694.0625 531717.3125 540297.5 461185.4063 437991.0938 696307.5 403080.5625 380181.4375 278556.9375 481203.2813 472546.1563 425393.1563 21:1(7Z) 0 197441.9063 178185.7969 188340.1563 183162.8281 97533.55469 390803 203064.5781 171819.9375 282163.0313 201407.8438 465539.6563 172914.5625 157022.3594 744698.8125 1633340.25 686735.75 266021.75 2348895.5 994356.5625 6623047 1920856.125 2438303.5 307589.4375 184629.7969 1476819.375 122608.6328 454751.3438 768644.4375 781465.125 796426.5 2-Amino-9,10-epoxy-8-oxodecanoic acid 8898.166992 7623.834473 7908.976563 7044.189941 241625.2813 234977.2188 374915.0625 230195.1563 209378.1094 176116.0938 134691.9844 180640 171731.9844 125807.8359 201637.6406 186124.2969 153517.8594 103833.6797 143914.875 110740.2031 177018.375 134251.2813 126203.4297 123060.7188 98357.25 112925.6563 56451.46094 174124.5313 160104.8594 153525.6875 135171.0625 2-Aminobenzenesulfonate 0 0 0 0 26037.62109 66761.00781 282202.375 71472.96094 218611.7656 1244638.5 1463932.75 634736.625 839659.25 755478.375 228573.3125 234588.8594 105119.7813 196246.6406 127317.5547 112346.7891 90782.14063 123440.4453 118624.4844 873321.875 137498.875 100615.1172 38651.97266 257735.8125 395891.4375 399112.9688 423751.7813 2-Hexenoylcarnitine 0 1033617.313 1019576.563 1011605.938 990502 1866100.875 759162.6875 410657.5938 2142561.75 952595.6875 615390.25 632985.5625 1110162.875 634333.125 3047426.25 2879916.25 1372033.875 3444452 1389374 3822209.75 2355434.75 487990.5 1497237.875 2686389.75 1634746.5 1842737.875 5112873 1406305.625 1184431.625 1173678.25 1189760.125 2-Hydroxyethylphosphonate 0 0 0 0 345473.3438 4897814.5 680603.125 1737311.75 937812 100800.75 45123.67969 187178.8281 1253941.125 521825.7813 692395.375 3829864.5 705024.1875 1614296 2005012.875 1966501.125 18435656 595413.4375 3217949.25 261184.4063 9758443 11339597 2785172 1522601.875 2468155 2567061 2435550.5 2-Hydroxylauroylcarnitine 0 39840.42188 103564.9141 75346.61719 3969734.25 4322228 3986027.75 1111585 4358384 3065977.75 2324620.75 1326876.125 1940827.5 2806545.75 2318816 1897659.375 1601238.25 903329.6875 1252563.875 1770176 2613530.5 3085234.75 1826074.125 1644846.25 1363853.875 2179260 1489913.5 0 2114568.25 2464962.75 2204701.75 2-Hydroxymyristoylcarnitine 0 26191.7793 50748.0625 31454.62695 4272342.5 3225864.75 4198439.5 1358332.625 5356709.5 2975288.5 2275068.5 1332724.375 1575950.125 2489332 1736268 890671.5625 1033414 923823.1875 744851.6875 1424427.5 1807006.875 2961381.75 2135358.5 2164098.25 1515617.75 1537664.625 1117632.25 0 1918096.125 1948880 2079526.5 2-Methylbutyroylcarnitine 10584.29004 66772.59375 56821.50781 88894.28125 5020118.5 4475758.5 13435021 5009297.5 5909146 3526519.5 3074965 3874896.5 3088205.5 2205993.25 1707987.125 3351918 4218711 2576182.75 1824169 3660317.25 3424049 2305847.25 3394913.75 6304714.5 5326997.5 3709798.25 1881207.5 5805108 4884794.5 5699976.5 5033788 2-Methylcholine 20181.87109 79216.8125 63718.69922 61181.125 60726.86328 21706.71289 114289.4922 30735.03711 95388.74219 40536.83984 166401.7344 100787.5391 161747.5 80481.13281 250497.2344 40472.40234 62960.38281 25004.32813 331511.875 33389.64453 85110.14844 95854.15625 70595.78125 65872.07031 41793.35156 40886.71094 42555.60547 158124.0781 99364.75781 93308.95313 92881.40625 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinone 0 35201.07031 27588.5957 39766.10156 1435940.125 1729368.875 1061327.625 1673304.375 1561992.375 1423533.75 1454114 1221225.875 1267797.5 1546357.875 1558268.75 1706219.5 1729721.25 1870304.375 1401653.5 1467208.25 1564596.125 1887996.875 2000987.375 1907874.75 2152339.75 1233296.125 1410048.875 2247679.5 1507901.875 1048095.063 1441032.5 2'-O-Methyladenosine 0 0 0 0 453359.4688 389496.5625 457393.5938 365466.1875 543465.6875 285886.125 257125.9063 223383 257426.7656 268928.6563 323444.8438 320592.375 227581.25 188577.125 447975.3125 404787.1563 539160.5625 447917.0938 449682.5625 462824.9063 421325.625 370067.3125 237799.2031 434052.4688 339484.9063 359379.375 355269.5625 3-(2,3-Dihydroxyphenyl)propanoate 0 0 0 0 43545.62109 99708.71875 55032.46094 68733.71875 24918.71875 0 0 0 117157.375 18239.89844 50393.76953 217058.8438 577497.0625 103438.0625 372610.0625 657333.8125 32234.56641 127848.7734 212720.2188 84926.47656 22741.51172 154599.5781 708709.375 304504.625 251913.7344 256109.875 279844.1563 3,4-Dehydrothiomorpholine-3-carboxylate 0 0 0 0 139079.25 61713.02344 161439.1094 65092.69531 112246.7734 139205.3906 309677.0625 220595.2656 115234.5391 152267.0313 105547.0703 48764.14844 44310.73047 77373.91406 122739.2656 66407.73438 96810.60156 26678.75195 107118.9531 29650.16602 26986.63281 129275.4219 20063.25 42070.62109 117038.2578 125666.1016 166901.75 3',5'-Cyclic AMP 0 0 0 0 245556.8281 262071.1563 301290.2188 238621.9063 271458.8125 181039.9063 228702.2031 194375.0156 176136.3906 141094.0625 301322.9063 229156.2031 228748.5781 137752.0938 236266.6563 190400.8438 366968.9688 260490.2813 292084.5 190872.7656 246421.0781 254233.6719 201427.7188 210789.7813 228395.2188 215763.25 254527.0469 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 0 6609.127441 6470.843262 6641.29541 94837 133491.0156 1801140.375 712130.5625 1354195.5 900955.3125 378210.875 810966.375 56755.92578 289380.0625 645534.8125 17642.03711 20236.07422 275348.6563 1597497.75 284429.75 136408.2031 1678823 825048.125 1692029.5 731433.125 91744.42969 78239.82031 342841.0938 604175.125 608174.625 711468 3-acetamidopropanal 14796.7168 55263.14453 50522.51172 66834.4375 66669.25781 90075.83594 135956.1563 85798.71094 117518.3906 81541.48438 92979.42969 121795.9844 149404.375 184410.0313 412772.625 590499.375 1151989.75 241624.1875 543792.4375 324713.625 93636.35938 134343.125 146327.5469 247400.6406 108521.6016 146278.2656 85873.46094 180792.8125 237961.25 219087.5781 224665.6406 3-Aminobenzenesulfonate 0 0 0 0 3214932.75 1812862.875 1708650 2061994.875 1775697.875 552300.25 1002530.188 869470 2221415.25 1074155.125 2125379.75 1726645.625 2765824.5 1248187 1147124.375 1538843.875 1032211.125 1994339.5 1508296.75 452568.6563 548782.125 1424612.875 568411.0625 514952.9063 1418518.625 1296301.875 1432449.375 3-Butynoate 0 0 0 0 1518000.125 1924813.375 2338093 1261325.875 2728787.5 1197190.375 1727622.75 1193106.125 1418909.875 1285680.75 1707530.75 1466257.375 1820440.75 766539.9375 1186211.875 1691698.625 1978187.125 1843815.375 1441477.375 964524.5 1110495.875 1330207.5 1121294 1749896.625 1424320.625 1437016.375 1517813.375 3'-CMP 0 0 0 0 110836.8438 143155.5938 161316.1094 106447.0234 202639.6094 166767.1563 176857.5469 99302.73438 151626.6875 99056.82031 151288.6094 187675.5313 97899.08594 112903.5078 144022.6406 145862.9688 241602.4531 178392.7656 163404.2813 134812.625 213220.3594 149816.9375 78390.54688 213159.75 203706.9531 185767.75 120539.375 3-Dehydroquinate 11884.50391 18939.7207 15347.63477 20258.0293 2079560.5 1868164.125 2696183.25 6177342.5 2999287.5 1575898.125 2165935.75 1765636.375 2185595 1599829.125 2938829 2321528 2397270.5 1936349.75 2701076.75 2779617.5 3528451.5 2900832.75 2932623.75 1752744.5 2584889 1286917 1092376.625 2344230.25 2203934.5 2346942.25 2211385 3-deoxy-D-galactose 0 9123.427734 7844.166504 9300.333008 225075.3594 333625.25 456730.9375 443397.9375 544635.0625 363227.75 379546.0625 587483.75 418790.2188 341547.9375 420539.3125 881268.5 645352.625 426053.125 495616.7813 556011.1875 312333.4688 405357.25 396524.4688 835763.9375 245329.125 200722.3906 136810.2656 265926.8438 407279.1563 460075.1875 425440.9688 3-Hydroxy-11Z-octadecenoylcarnitine 0 20438.15625 17435.82813 15576.13281 3482442 3007794.25 2968404 2383917.75 5841376.5 2291600.75 1610610.375 1138941.375 2023491.125 2157159.5 2842260.75 984519.875 1724418.5 1491178 1187921.5 1295728.75 2683755.75 5372316.5 4587624.5 2918939.75 1857948.625 1291199.125 1416464.125 0 2052035.125 2067834.75 2172577.75 3-Hydroxy-5, 8-tetradecadiencarnitine 0 0 0 0 1140507.25 1698553 741472.25 451784.4375 1160376.25 1544014.875 730238.375 356679.2188 535099.0625 894400.5625 1016182.125 1101576 807307.6875 347535.5625 350890.5 696288.3125 1228338.125 1387150.875 448597.4375 740198.625 650153.625 1009444 726420.8125 0 805293.6875 948970.625 1119235 3-Hydroxy-9-hexadecenoylcarnitine 0 740054.3125 775145.375 803612.5625 2726614 2103604.25 3063410 1722737.875 5160551.5 2398217.25 1461859.75 963609.5 1215237.625 1837955 1875181.375 794547.6875 1112540.875 833493.5 1045476.438 901450.4375 1233151.25 2921919.5 1701926.375 2216201 1243944.25 1180451.125 1103162.625 453065.5938 1927199.125 1782093.625 1628552.875 3-Hydroxy-cis-5-tetradecenoylcarnitine 0 0 0 0 2309865.75 3536028.75 1983123.875 1096471 3205436 2385754 1696206 1084665.75 1229013.375 1975200.5 1793569.875 1240182.75 1240520.875 1071373.5 819867.1875 1004671.125 2659262.25 3753606.5 2160594.25 1373204.125 1332400.375 1639018.25 1392150.875 0 1704899.625 1785232.875 1873175 3-Hydroxyhexadecanoylcarnitine 0 10634.50488 21152.53125 22254.60352 4749525 3316063 5511646 1452698.625 5588941.5 3136574.5 2426942.75 1488407.25 2023640.125 2933528 2009482.25 1205547 1536248.625 1146506 1226494.875 1596183 2435064.75 3248736.75 2713478.5 3200724.5 1833022.25 1632552.125 1555001.375 0 2399532 2339336.5 2279281.25 3-Hydroxyhexobarbital 0 0 15038.11719 19671.34375 113582.7891 1263399.5 6722455 4363134.5 3703586.25 3098029.5 661319.8125 1888576.25 41987.89844 801946.5625 2888785 32003.62305 0 1673672.125 6125357 1606315.75 957862.1875 5605547.5 4198269 5283676.5 3126164.25 161092.3906 1071082.75 6118626 2608306.75 2509149 2846410.75 3-Hydroxykynurenamine 5925.213379 8209.612305 6617.443359 7695.193848 14414.31445 149223.0625 17367.6875 10633.46484 55478.65625 44243.85547 22924.54688 0 70105.47656 63839.80078 0 41825.37891 45177.84375 32289.80469 0 41403.15625 14840.93164 13475.86621 22852.55859 15893.50098 14321.42188 61933.51563 104739.6875 28871.06445 116199.5781 110430.4219 67913.74219 3-Ketosphingosine 0 4182.927246 0 4834.523926 235062.5469 375899.3438 371504.1563 515115.4063 429209.3125 293387.3125 279150.5 162962.7813 232389.75 225911.9375 490280.625 500487.5625 241253.5156 295230.75 489060.8438 439035.1875 750325.0625 528395 652426.5 420482 366101.0625 340479.8125 175456.25 405137 353183.625 369316.875 374910.4375 3-Methylglutarylcarnitine 0 0 0 0 99939.35938 64070.66016 104719.125 32964.66797 41358.65234 57331.87891 47346 38193.03125 33624.89063 35685.13672 47385.14063 33222.96484 44475.55859 25209.80273 44021.57813 28042.49219 49444.08984 84858.40625 45493.42969 30907.05078 18073.54492 54276.75 51958.03906 63373.96484 58979.64844 59667.64453 52092.17188 3-Methylguanine 0 0 0 0 354122 464093.3438 697472.25 434839.6563 372953.375 375476.3125 390540.5313 359735.5313 612692 336561.7188 422882.4375 644142 0 418499.2813 484062.1563 332808.25 1065279.5 407282.3438 433094.5938 577992.875 678427.6875 470026.3438 0 327082.3438 471379.5313 514407.0938 476226.5938 3-nitro-2-butanol 4935.380859 14319.14551 11897.13086 12455.60156 29409.14648 27179.18555 134550.5938 120565.3281 130962.5391 73879.32813 69586.60938 95791.79688 20621.4043 56256.07031 74016.16406 0 49471.41406 19013.04492 88911.54688 55794.80078 34632.39063 81917.39063 30761.75391 139417.8438 78743.96094 20995.53906 12188.21094 40898.76172 66045.36719 29413.67383 48002.01172 3-Phospho-D-glycerate 0 0 0 0 2678568 441523.2188 6730619.5 412390.0625 725340.4375 3322126.25 2020826.375 2365091.5 545600.1875 1053107.25 2325502.75 343393.75 3727649.75 308033.9688 857696.6875 453647.5625 67964.92969 2786359 428596.0938 695879.75 168613.0938 113727.3594 195894.4531 592529.6875 1624758.25 1865557.25 1602530.75 3-Ureidopropionate 0 8232.666016 7385.796875 6867.513672 308128.0313 222567.4219 531773.0625 776874.8125 155135.5156 452523.8438 197852.4844 451570.9063 304289.9688 342394.4063 493772.6563 465812.9375 804006.375 329894.875 348181.125 302818.3125 471127.1563 597411.0625 670210.6875 116796.2031 126789.3359 503094.25 412675.0313 274491.3438 401457.7813 374161.375 396769.7813 4-(Trimethylammonio)but-2-enoate 8391.46875 42635.42578 38632.39844 45226.07031 1618996.125 1234019.875 1546886.125 1155281.125 1511130.375 1468793 1592087.5 822637.5 5483626.5 3290941.75 896888.25 1018321.75 1231811 581231.8125 1014092.875 1217562.125 2077895.25 984866.5 1402188.25 1310554.125 952441.3125 1124208.125 758940.5625 1878071.25 1835678.875 1758703.25 1595816.875 4-Aminobenzenesulfonate 0 0 0 0 2384554.5 996815.6875 988147.0625 1489200.125 1168349.75 360375.0313 465883.5938 748884.4375 1717892.125 582131.8125 1569055.5 1234210.375 2220543.75 877748.4375 1527817.375 1103721.5 1032211.125 1386859.25 1632239.875 362762.9375 274526.3125 1203890.625 544985.5 913587.8125 1398356.5 1496413.875 1652076 4-Aminobutanoate 89558.39063 65173.10547 90110.74219 103985.8906 407314.4688 558650.0625 590484.8125 646206.75 358798.25 309565.7813 739847.0625 490939.5625 501197.2188 437314.7188 572230.875 603082.0625 724389.1875 616668.5625 393576.5625 880713.625 832347.75 642185 705319 409888.3438 278992.0625 660820.0625 633822.375 636181.25 580385.5625 610376.1875 513793.4375 4-coumaroyl-3-hydroxyagmatine 0 0 0 0 971974.3125 1574571.375 3668578.75 3257122.5 4749645.5 895136.1875 1215781.375 1077473.5 1451094 599050.875 1896440.5 3810885.75 2423692.75 2036543.875 2952619.25 4125269.75 5040186 3971639 3969708.5 4245081.5 5657626.5 2088779.625 661746.9375 5178009.5 4683793 5129789 3512292 4-Guanidinobutanoate 9653.004883 44471.59766 46729.70313 37432.44141 93942.30469 231117.4063 134509.7031 155510.4688 75677.28125 52244.61719 59595.98828 52251.47656 123261.8516 87718.08594 123009.625 254133.1563 282652.2813 118667.375 227116.4531 261566.1406 75614.71094 82219.20313 75274.20313 130139.5781 131686.0781 173231.9219 350939.75 206438.0156 159702.3281 142863.9375 123802.5391 4-Imidazolone-5-propanoate 0 0 0 0 457353.8438 662334.5 577679.875 310415.5938 142897.8438 81269.02344 96842.13281 244125.0938 504915.0313 364717.8125 97603.39844 300656.9063 394607.9688 258763.4688 511405.8125 438359.1875 143527.4375 130238.0859 118763.2109 350434.75 422512.5938 294865.8438 59197.24609 100687.4531 362623.4063 314528.125 350927.125 4-Nitroaniline 10561.17383 10765.65918 11217.49121 15783.09863 1001810.438 1468570.125 369509.6563 98102.59375 636018.0625 1340037.375 5623540.5 1263152.375 2105758.5 1406617 684166.75 1101238.25 654000.0625 464133.0313 586707.375 756176.9375 230947.3438 401176.0938 186610.8438 384810.0313 1014229.5 679276.9375 548751.9375 764751.375 1001855.125 998494.125 1160323.125 4-Trimethylammoniobutanoate 16048.00781 87674.92188 96828.20313 92585.86719 30083522 21948766 29896312 18567290 19164268 12432133 12756542 16161735 11004952 11288373 15121595 18472104 12778615 9484390 16432374 16413370 19421966 18691274 17385920 13304614 12883636 18636142 12515970 18365850 18869278 18318106 16605920 5,6-Dihydrothymine 28742.51953 29108.06641 27399.99609 23659.69531 376769.5625 320614.1875 351131.3438 200095.5313 256968.5156 295830.3125 309081.1875 188656.3594 178935.0469 179845.4531 217631.2656 140674.9688 207078.6563 158099.1406 204403.5625 142276.3438 200280.9375 266337.9375 160443.6875 117681.8516 93367.85156 277749.8125 305809.2188 245878.5469 222122.0469 231692.1094 242813.9688 5-Acetamidopentanoate 30670.00391 33761.625 32578.00586 29756.98633 10977137 9075946 9566249 2670498 2195488.75 1969713.25 1717108.5 3778955 3366333.75 2947229 2212718 3963381.25 3182029.25 1722777.125 2657226.5 2548097 2198992.25 1560448.125 1485859.25 1736259.625 2201621 5187888.5 1537331.5 4110251.75 3695858 3558504.75 3361686.25 5-Aminolevulinate 14016.87598 60074.35547 71156.03906 68884.25781 5915130 5323286.5 4419912.5 9013382 3633844.75 2579487.75 2915859.5 2712372.25 3801842.5 3698932.25 3122554 8024426 6164451 3231505 8452279 5242127 3653315.25 4297402 4086819.75 6496527.5 9922467 5991149.5 3394822.75 6961937.5 6202742.5 6244234 6015225.5 5'-Butyrylphosphouridine 0 0 0 0 112117.6641 127261.375 168746.7813 0 119220.3594 137541.4844 97551.64844 88753.45313 100249.7813 93064.65625 83094.44531 111383.5313 131339.8125 70330.07813 162818.6094 135255.0469 188996.0625 123870.8594 184398.3281 117026.3281 0 231648.5156 79434.92188 108786.6172 125574.9453 127257.0703 102493.1641 5'-Dehydroadenosine 0 0 0 0 939943 490815.9688 367522 537653.875 435214.8438 459438.1563 1295342.5 788215.75 1785173 992506.0625 984475.125 1245210.875 1827525.25 664412.75 378368.5313 642974.25 427295.8438 741950.625 654443.25 318910.5313 1151825.5 247715.7344 445228.6875 370659.8125 1018096.813 1103679.25 1031951.188 5'-deoxyuridine 0 0 0 0 0 1116382.875 293639.9375 529719.8125 297715.7188 111984.3359 0 74375.53125 51530.87109 94952.32031 181291.9063 890082.6875 0 1074338.875 674775.1875 813651 2967952.75 464978.7813 1026566.75 631557.25 3030049 270473.0313 455508.0625 259703.7813 601138.125 561351.375 533944.4375 5-hydroxyindole thiazolidine carboxylate 0 0 0 0 87259.41406 51851.30078 71781.99219 0 0 44801.25 42226.27344 92039.3125 178396.2031 74595.96875 44741.34766 14987.71387 51568.21094 48485.45313 64943.28125 30506.21484 14398.49707 60180.75781 102122.6328 10372.46094 13502.74219 25108.79297 0 70177.46094 55497.85938 59225.27344 74121.82813 5-Hydroxyindoleacetate 0 0 0 0 89844.57813 0 26041.9668 0 0 88447.91406 116944 102254.2578 164645.5781 93288.89063 48236.59766 0 127584.2813 48857.30859 0 0 0 32990.19922 45725.07422 0 0 0 23756.35547 61063.97656 72454.90625 45474.06641 40368.3125 5-Methyl-2'-deoxycytidine 0 0 0 0 56607.67578 57793.35547 75172.41406 246649.5313 26349.23438 46958.27734 70538.38281 58608.82813 49532.23438 30623.42969 58922.39844 61183.66016 46846.78906 36235.17969 56907.09375 68427.94531 78406.91406 112743.3672 63229.79688 16058.31543 41080.29688 47564.86719 50642.35156 81723.35156 66612.53125 65364.11719 63726.37891 5'-Methylthioadenosine 0 4059.589355 4641.509277 4356.630859 1108283.625 1366579.75 1637635.125 1521113.75 2611423 1011401.75 918967.6875 1515858.5 1221699.125 1257852.375 1512058.875 1444538.5 1323488.875 902009.625 999496.875 1094884 1553763.875 1662275.375 1470586.375 1644090 2444569.25 1419216.875 982233.375 403060.8438 1186713.125 1160324.625 1049165.875 5-Methylthio-D-ribose 0 0 0 0 175786.8438 202152.7969 216006.2344 111189.4688 78492.46094 125843.5938 190500.5781 206415.8438 173116.7656 158206.4531 177676.2656 125118.6797 234769.9063 108516.6797 112895.6641 83735.53125 134017.8594 176170.9531 117019.7344 50310.40625 140306.2969 162287.375 137330.8281 118631.7188 141172.5469 158882.8438 150204.1719 5'-methylthioformycin 0 0 0 0 4057818.5 5149013.5 5218197 5103723.5 8106142.5 3435611.5 3019180.75 4893230 4063462.75 4605789 4834619.5 5704959 3933898.25 3212415.25 3766385 3382538.75 5549281 6405839 5599603.5 4826196 8220563 4587574.5 3545355.75 4595930 4526224.5 5409705.5 6013433.5 5-Oxo-1,2-campholide 18036.27148 38863.99609 42010.82422 33180.08594 49312.47656 45130.94922 61020.83203 54799.20703 79272.875 41948.48828 34126.56641 62972.57031 63517.72266 57391.0625 131622.4375 93321.98438 55172.07422 56118.81641 44273.51172 104212.9688 72603.86719 25318.13477 62704.01172 65383.24609 66971.30469 69006.13281 105222.5781 30479.00391 47934.375 52729.15234 54058.125 5-Oxoproline 51596.57422 4023773.5 4290737 4332331.5 45130652 22258710 28955738 17600568 28188444 26415314 108921200 53644560 103626264 41668068 44698152 63090400 69866304 20444962 25513174 24958856 27158622 30829264 23459666 16958178 152433088 15282316 21035802 37344396 56328256 55050948 59198024 6-Acetamido-2-oxohexanoate 9297.670898 22024.51563 40288.84375 32387.07617 85114.38281 123912.4922 76653.35938 55510.41016 94982.08594 37170.53906 25093.66406 55316.99219 66413.32813 61547.22266 83378.46875 339161.7188 172273.4531 71654.89063 102117.0313 276825.0625 79284.42969 61549.86719 144286.5781 81296.58594 31636.93945 104707.8906 93994.77344 67884.21094 83858.63281 71680.85156 78815.92969 6-Acetamido-3-aminohexanoate 19161.73047 25753.15625 24750.12109 24585.42969 336080.8438 467089 641290.3125 901671.875 531651.125 437732.375 353959.7188 401681.75 349371.2188 326014 440232.125 466109.5 455968.9688 363345.9375 604919.375 544124.1875 687213.25 454209.1563 637539.9375 434823.8125 371940.5 360438.4375 289914.8125 229746.6719 493207.4063 440552 476326.3438 6-Amino-2-oxohexanoate 23935.75977 19455.72852 13420.03906 20509.66211 246803.5938 295537.1875 693677.5625 144371.8594 386663.6563 281761.4688 176374.3906 165648.0781 237772.8281 157365.0938 367966.8125 170958.9063 350820.7188 164826.5313 639159.125 412866.0313 229610.3438 440152.0625 395766.9063 204416.5781 407554.9063 124166.7813 119211.2734 413231.5625 586053 569331.875 357668.0938 6-Hydroxyl-1,6-dihydropurine ribonucleoside 0 0 0 0 47142.92578 82941.95313 137700.9531 72391.60156 128303.6953 82426.89844 56938.375 90108.97656 26361.83008 82648.8125 103064.5391 17323.72852 18068.04297 45526.46094 132890.1563 70219.26563 60449.69141 139214.8438 130311.875 125086.0391 90944.63281 0 41963.39063 112487.8828 97250.64063 102381.6484 72702.09375 6-methyltetrahydropterin 0 52573.16797 68098.33594 58561.61719 813423.25 834517.875 603282 772726.625 741835.1875 660563.4375 664477.25 608476.4375 813058.3125 972170.25 650273.625 790160.25 998733 975618.625 485463.8438 756619.8125 691639.8125 802617.6875 809022.625 446258.375 749985.125 601303.875 647582.75 586021.6875 783610.625 672174 952732.6875 7-Methylguanine 0 0 0 0 176240.7031 154291.0469 175645.4688 180935.5781 213780.8906 181615.5156 199827.4531 147760.4844 121184.3672 126894.4219 150871.7813 163668.4688 112068 169665.1719 160036.6094 184550 222936.5156 217650.9219 214915.1875 164952.7656 188054.3906 134215.9219 133774.9219 142149.7188 167395.0938 190498.1875 177382.0938 8-Amino-7-oxononanoate 12640.2002 17799.66211 15672.24805 12991.24902 229281.4531 158223.7656 276920.1875 205057.4375 435241.5313 335240.0938 166442 178383.875 323841.4063 274696.125 70153.9375 171293.5156 122534.0703 94283.91406 249364.0625 257663.3125 358338.4063 276213.5 337633.8438 272222.4375 135285.5625 148134.5781 110726.875 239977.0625 135440.25 145050 151661.3125 8-keto-7-aminoperlagonate 4750.174805 146003.2656 160710.0938 157486.5313 170190.4688 346748.625 159883 136092.125 138650.2031 163035.375 71492.42969 0 132118.2188 131923.5313 124368.0938 189553.5469 380780.4063 202684.4375 293497.6563 343809.7188 198115.0156 386944.4063 362741.0313 220932.3438 185357.0313 194472.8281 258576.6406 0 198218.5469 252999.5625 242320.0156 9-mercaptodethiobiotin 0 0 0 0 0 42662.05078 136542.5781 321804.875 89402.5625 59347.10156 51761.38672 78135.28125 0 21201.18164 89034.92969 0 0 0 163105.25 0 35302.16016 172767.5469 230241.0938 105329.0469 124536.6328 0 0 87534.50781 104125.1406 109574.9453 100482.8984 9S,11R,15S-trihydroxy-17-phenyl-18,19,20-trinor-5Z,13E-prostadienamide 0 0 0 0 42868.29688 47401.08203 187960.8438 101925.3125 419583.25 134959.8594 85329.32813 128974.5469 21293.00195 67755.9375 270073.875 0 0 97933.6875 149130.8438 193159.7031 64587.30078 200616.0625 273693.375 394540.3125 167818.3438 0 55372.59375 0 138385.3594 123263.1484 134143.75 a Cysteine adduct 0 0 0 0 301425.0313 75881.60156 932501.0625 272348.0625 205310.0469 1058657 2627696 1269424.125 227206.7969 253895.7031 275972 329196.4063 62004.08594 100875.7813 150923.4531 64531.875 47982.80469 425547.5938 113536.1875 141148.7344 46998.25 178019.1094 14784.61621 757900.1875 729974.25 676457.6875 424198.4063 Adenine 13446.60742 59055.62891 51880.85938 57843.52734 11356112 2679409.25 12059890 2723779.5 8499819 4922032.5 4489544.5 2371602.75 2756565 3372346.75 1555722.5 1219187.375 2262700.75 1387936.875 10583408 3518549.5 5427137 1322286 2583841.75 5931504.5 4910764 6407896.5 1829163.25 5301704.5 4870453 4714050.5 5448315.5 Adenosine 69007.99219 143121.7344 149213.125 147009.2188 9841427 7141285 9066059 6645142 14348525 9020052 24125586 9869481 10355759 10990006 2793177.75 7541223.5 3732225.75 1825366.5 2096138.75 2191085.25 5803789 3518581.25 2707814.5 7557243 13471667 19175808 3814567.5 7906816 8475333 9142367 9024915 ADP 0 0 0 0 1192943.125 2009477 2057859 1569395.375 2073837.875 1219803.25 2190660.25 1120158.375 1584720.375 1267803.625 1338278.75 3259376.25 1149478 780647.9375 1398956.625 934141.625 1478070.625 1442387.25 1993210.5 1121218.5 1146858.125 1197526.875 211883.0313 1854816.75 2173737.5 2150144.5 1469870.75 ADP-D-glycero-D-manno-heptose 0 0 0 0 337040.5938 210997.7031 716629.875 399270.5625 548205.5625 840462 902259.5625 643708.625 329639.8438 637927.125 473292.0313 135816.6875 128751.9531 219214.4219 253924.2344 100205.3203 228926.1719 285698.8125 267032.75 394119.8125 200749.6719 139203.1875 66943.78906 649136.4375 682469.75 648322.1875 464746.6875 ADP-ribose 0 0 0 0 1914065.625 1460303.875 11147382 683251.125 2984772.75 12702164 7380382 5838603 2315216.5 5525610.5 3975944.75 38359.92578 259113.1094 2711295.25 5145825 650546.5 2875944.75 3431980.25 2042493.25 6403865 5290881.5 3823418.75 2616606.5 8472447 8077947.5 8767256 4926285 ADPribose 2'-phosphate 0 0 0 0 445795.3125 232580.8438 1311547.5 179011.375 244221.25 630819.125 537859.5625 552282.9375 360765.9688 422287.25 484014 0 202058.4375 174458.9063 370770.625 85497.09375 210587.1563 276030.4688 251976.75 373912.4688 300359.5625 179034.9219 99218.00781 652505.0625 977671.875 965950.0625 413891.8438 A-Ketoglutaricacidoxime 0 14997.17188 6626.414551 7847.959961 359805.6875 904786.75 219231.0938 341197.125 233642.2813 40400.55859 38664.09766 142653.7656 181950.2656 110659.0625 387780.9688 1079316.25 607026.5 195211.4375 1926131.75 650207.875 159667.0469 712586.1875 478991.125 46510.72266 69470.01563 286490.4375 82982.29688 433305.1875 391834.3438 405158.8438 410407.7813 Ala-Asn-Asp-Cys 0 0 0 0 864285.6875 935802.375 1694561 1051407.875 2134363.75 1103763.25 1598112.5 2137223.25 1879073.5 1240111 1090095.875 1212131.125 471930.1875 1573786.5 1272597.875 1510902.25 1323025 814417.4375 1672640.625 1995082.625 964634.6875 1870027.375 171345.9688 364238.5313 96055.28125 853006.8125 853043.8125 Alliin 0 0 0 0 128658.9375 64621.05078 213722.8906 126700.1484 159926.1094 186481.0938 146355.3438 172645.8906 211750.9063 186312.7969 271489.4688 24595.14258 16195.25 166152.2031 180125.4219 86895.15625 259844.9375 116652.0156 193984.8125 205293.8906 121446.4531 183929.25 19288.24805 110532.1719 146518.6563 149106.8281 166235.3125 Allysine 25922.67383 31416.4375 31281.18164 33473.59766 382094.375 364354.7813 443183.9688 899350.5 1083443 429061.5938 465686.2813 415172.875 445314.0313 507689.125 573421.5625 449254.7813 377660.25 558980.6875 761319.875 993023.25 968128.5 921095.1875 831557.4375 897988.875 1241590 439496.1875 334694.6563 342012.4688 628345.8125 676715.375 608594.625 alpha,alpha'-Trehalose 6-mycolate 0 0 0 0 328604.9688 383101.875 196026.4531 267274.5625 594589.5 365001.5 264713.375 248242.6094 369482.5313 397747.4375 240492.4063 361231.375 468179.4375 512171.1875 175581.5469 297262.4688 287709.7813 280887.125 324473.1875 484291.9063 633992.75 347584.3438 337499.7813 280235.7188 305755.5 373762.0938 304527.25 alpha-Ribazole 0 0 0 0 68945.28125 53182.40234 215248.0156 177684.8438 147237.4375 85895.63281 83310.05469 80013.1875 72363.39063 53991.13672 131089.5156 63119.49609 71376.85938 61131.62891 237388.5469 92504.00781 90303.10156 175323.7969 185347.625 227137.875 95300.03125 32875.48438 66758.09375 219085.3281 103040.9297 105631.3203 115088.3672 AMP 6091.38623 0 17574.45508 0 49035348 38949172 58744216 13193887 17652442 63677268 62585064 45604884 53064316 51737900 21043822 25242762 10884127 5551520 9200386 4810943.5 30565526 6616027 14435724 15315131 12463996 82805928 23386494 25979252 38237232 36030836 34479104 Anhydrotetracycline 0 0 0 0 0 29391.93945 35479.90625 12446.43848 34945.46875 51059.07031 20384.43164 0 36959.39063 17708.41211 13924.12695 41807.875 30648.95117 38559.54297 30206.40625 14447.07031 40252.90625 41146.09766 35932.23047 39709.03125 18051.03906 34596.29297 0 102788.0547 95320.45313 110446.1797 18758.34375 Arecoline 15900.88281 13372.15039 19144.37891 15176.4873 220302.5313 185389.2031 277468.6563 83127.55469 284203.2813 131050.9375 111828.1172 178855.4531 159702.9531 111027.7266 193251.375 226137.4688 105258.1797 97334.97656 232364.2656 137868.8594 245388.1094 135810.2813 174061.3438 130440.0781 97820.46094 177787.3125 142665.1094 139810.7969 161130.9688 147077.1563 161355.1094 Arg-OEt 0 22045.41797 15807.30273 17738.84766 2442290.5 2171540.25 4412035.5 6461963 5991693.5 1989590.625 2342238.5 1970038.25 1032644.375 1348230.5 2061000.25 904938.875 1017416.063 939105.0625 2282876 2555100 2158175.25 2177207 2779006.75 3437272 2236573 1031070.188 1055443.5 2263735.75 2226579.75 1802010.375 2387279.25 Ascorbate 6569.244141 0 0 0 73345744 26481520 137869920 156441296 170592016 99837568 157851216 102546200 90041096 78213328 111222480 75510336 0 53334316 91236776 26828084 137715488 122043224 115405968 71203896 135411920 39234072 0 107290440 114333176 123706576 101117880 Asp-Cys-Cys-Ser 0 0 0 0 5258145.5 2486170.25 583791.625 3658326.25 342966.875 476954.875 1209807.875 218671.8594 2476947.25 324308.2813 1505415.125 1223551.875 1515857.125 9752841 6010773.5 1234045.375 1147035.25 237640.9844 938637.875 1431801.75 163682.8438 612686.125 1003444.5 1060576.25 1934107.875 984669.25 1593645.625 benzenesulfonate 0 0 0 0 1950939.75 55949.65625 1817434.25 2799994.75 607661.75 1924140.625 3273932 1449887.625 3301239.25 1246559.125 2603611.25 87373.92188 74183.875 1462745.125 843013 94311.23438 1023499.375 1015294.188 1483619.125 617718.5625 2441951 529639.125 0 919955.0625 1853465.25 2116880 2396469.5 beta-Alanopine 0 0 0 0 25225.85352 111553.9531 29759.14063 53426.45703 36334.36719 21066.63672 0 0 38011.3125 23040.66016 31878.21094 33865.31641 94547.35938 56823.23047 103167.7266 130695.0547 28955.47266 49005.88281 116447.6953 57967.14844 56432.48828 38711.26172 174369.4688 0 77346.39063 67786.46875 62715.10156 beta-Alanyl-L-arginine 0 0 0 0 57776.18359 149389.7813 994760.5625 392172.5313 1558932.5 587332.25 310987.75 390647.25 46754.08984 120131.2656 281160.4688 27221.32813 23463.69336 190205.4219 957822.375 252594.4219 273837.625 757200 512133.375 2226374.75 785946.3125 86831.46094 100388.7344 655258.3125 262884.0625 263196.4063 501776.2813 beta-Alanyl-L-lysine 0 0 0 0 24836.98828 115728.9609 462020.5938 343043 601873.5 210153.4063 153850.25 154622.375 19779.82617 47635.98438 177494.7969 14169.16504 10906.22363 91341.86719 367370.7188 153995.2031 142232.6094 427342.4063 299407.1875 507722.9375 461133.4375 28777.66406 51414.83594 256157.0625 177493.125 191983.4219 208734.7031 Betaine 168709.3906 2534064.75 2527215.5 2406225.25 280925696 253211632 312067296 205850768 242674816 239454768 200517952 259420080 203161616 222309056 208840240 222503952 209524928 146629600 232808544 224553600 230439552 194713984 237336016 240625424 194169840 264565440 184963152 212428800 233172176 242558000 245692224 Betaine aldehyde 9194.892578 13437.47754 18250.87891 27400.23047 380008.6563 248316.7969 362542.5938 254543.75 396638.75 259201.2188 311350.4375 209061.6563 281500.0313 212514.4219 289328.375 250761.1094 347450.9375 121637.3125 261642.375 304278.0938 367257.5313 328592.8438 276321.75 201184.8281 218262.4844 284811.6563 207131.8125 285347.7188 273336.8125 331573.3125 273862.7813 Boc-Asn 0 0 0 0 74341.45313 71484.77344 446725.875 162295.3281 654442.125 300827.0313 337277.0938 384671.5 274627.6563 407914.9375 423402.25 219842.0156 36411.76953 53900.54297 53264.30078 91325.70313 293526.9063 105645.2891 142528.6406 366725.875 424749.75 111436.0781 30821.65234 466039.5938 191319.1094 232657.0625 255241.3906 Butenylcarnitine 22686.40625 20177.66797 24918.17578 22206.94141 161219.75 126346.2734 226710.4688 48353.33984 396113.9688 234759.2813 343614.5 138021.4531 85678.04688 67736.64844 345658.5625 71114.80469 74912.07031 60568.57031 82797.36719 67548.59375 150078.9063 162116.1563 151145.4375 77087.3125 96437.78906 73707.99219 125351.7422 143149.9688 95130.41406 128151.0859 106390.0547 butyrylcholine 0 630851.5 901509.1875 980282 520197.1563 1032007.875 671651.8125 4417929 0 112921.6328 2139265.5 4061357.25 962099.875 376338.125 3932791.5 389407.1563 1419628.625 1569182.5 8920934 0 71402.86719 3125459 516654.9063 573318.625 1211303.25 307736.75 5680225.5 769952.9375 260897.2344 10791739 9999571 Calophyllolide 0 0 0 0 162187.5781 51407.56641 486710.9688 92136.26563 346052.5 461061.25 325141.1875 373786.5625 607885.1875 548614.8125 341010.9375 262500.1563 0 208953 188692.2813 150038.6563 241257.6563 121312.1172 196566.1875 474999.0938 257053.6406 643888.4375 209679.625 482168.875 502140.2188 561241.625 699138 Caproylcholine 0 17987180 17845726 18025426 57629948 55660092 46091800 20764626 95970496 56603708 42795524 38180124 67739296 45023128 204716752 168447888 93125648 73341992 93005712 214711216 122304432 34164664 89264432 153246976 87616608 93074832 241719440 100941448 69974984 70055512 66114884 Carnosine 0 0 0 0 532319.375 547349.75 664571.75 591226.875 382305 606932.6875 501351.0625 267907.2813 640043.9375 594971.375 642804.5 787768.5 483020.125 354361.2188 355053.25 352630.4063 1011313.375 810438.25 596185.5625 251313.4688 277617.6563 380840.2188 206039.0781 435002.5625 544149.625 619724.875 581694.1875 Cassine 0 0 0 0 187561.6719 216614.2188 189592.0156 354080.2813 291273.0313 160846.7969 177115.9531 159917.9063 156166.2656 158066.6094 353584.8125 361758.5 175892.0469 158655.5781 656156.5 294565.5625 237045.2656 433455.625 556514.875 300161.5625 212104.2188 258100.6875 122746.5703 421271.3125 269833 331508.9063 391916.4063 CDP-choline 0 10456.05371 14963.3877 10416.49316 2506900 2355016.25 3874382 3359547.25 5271279 3623699.5 1444306.375 1097615.625 2273082.75 2214889.75 3081598.5 2208032.5 1441545 1969989.75 4559747.5 2697200.5 5069017.5 3231534.5 3712380.5 3928094 2847249.25 2763029.5 1396734.25 3801811.25 3614323.5 3539063.25 2919510.5 CDP-ethanolamine 0 0 0 0 2534847 2296001.25 3679912.25 2018609.875 3195897.5 2442518.25 2144150 1394926.125 2073192 1682529.5 2967374.25 2617218.75 1432855.25 1281114.5 2921254.75 1762358.25 2898811.25 3434038 2710241.25 2420559.5 3021296.5 2292778.75 1129596.5 3083513.25 3288485.75 3214520.5 2370821.5 Cetraxate benzyl ester 0 0 0 0 0 15199.78223 132862.4531 60665.83984 461629.75 80750.22656 0 41138.88281 0 16396.70898 103800.5156 0 0 39548.89063 105158.1328 133874.5156 58379.70703 156890.6406 143724.4375 355662.5 148304.5 18788.36133 56452.81641 16689.92383 98939.69531 82798.46875 97456.32813 Choline 26607.24414 348530 327152.25 369367.0625 105736976 34937172 75728496 35075724 37271272 43474736 101243320 59409308 111573552 52418984 88241896 115860952 105617328 29065846 117091728 63364680 101955872 75625768 105964096 53754536 30352730 72431984 22538866 67348480 74788856 64948152 66055552 Choline phosphate 0 117946.1875 119210.0391 123350.1875 48822852 61629704 92137008 39167836 222610544 40963088 66603540 48939448 62623688 47648240 54535924 80343192 69020800 72816368 86220248 85217792 82649768 95810048 80705096 164020864 270654368 88607192 40669324 101859752 103940120 109132920 97657160 Choline sulfate 0 40614.92188 36328.72266 43983.01953 57822.37109 63075.34375 42985.53516 68983.5 88765.95313 48813.44922 44666.60938 63889.29297 83170.80469 83477.82031 58398.06641 117417.1641 62835.14453 92020.42188 78481.97656 100615.8438 84166.32813 60325.92188 87595.92969 88361.22656 72206.11719 87993.21875 183521.6406 16011.23926 73721.36719 79851.71875 90425.47656 cis-(homo)3aconitate 0 0 0 0 0 59554.29688 347583.5313 117559.5469 338059.3438 209785.7656 250508.125 218655.0625 168369.0781 327111.8125 466341.25 247775.5938 0 39887.02734 0 145037.9063 448275.9063 65594.5625 139610 393312.0938 252639.4219 135229.0625 0 147637.6875 160926.2656 175376.875 189873.3906 cis-4-Hydroxycyclohexylaceticacid 0 0 7036.931152 6459.716309 316972.625 272603.375 198482.9531 82397.54688 310039.25 701667.9375 475700.5 133147.7344 282202.875 184462.5625 222712.6719 121609.3984 199884.5156 97488.45313 89797.05469 73940.33594 158094.4375 147421.6719 141943.625 87274.57031 88881.29688 162344.6094 242269.2656 224592.2031 192518.9219 180959.75 171804.4688 Citrate 52355.60547 31381.94141 48921.49219 59378.63281 10473705 12774822 15335893 7678934 7465925.5 8064085 15474236 8160619.5 10394560 8752298 14873566 17189964 14112363 4207086.5 3710244 8195526.5 4454779 22871784 9123691 3874798 5002533 4533470 6479476 22669898 57475636 58560696 11793980 CMP 0 0 0 0 1865015.625 2293345.5 1656238.875 919393.375 833114.625 1216364.25 3542364.25 2358039.25 3116716.75 1715616.75 1602597.75 2522652.25 2413960.75 751006.9375 685974.8125 940067.625 1441882.25 1084596.375 1541321.375 728062.9375 982682.3125 1385103.375 755164.875 2424263.25 2504165.25 2521094.25 1689427 CMP-N-acetylneuraminate 0 0 0 0 951567.25 988707.1875 1319027.5 968192.5 1990707.25 1531365.75 1468571.875 1022102.375 1244255 1053585.75 1333614.25 1594543.375 924429.4375 845552.5625 1135766.25 1092240.125 1370874.625 1753082.125 1594180.375 1148958.375 1888473.25 1022154.563 687459.1875 1998515.875 1988559.5 1979131.5 1379962.5 CMP-N-glycoloylneuraminate 0 0 0 0 154948.5156 199955.25 228473.9688 112999.2578 146043.3125 165342.2344 191785.7344 151027.9375 245224.75 196814.3125 231769.7656 366673.7188 282246.4688 205586.5 184043.2656 269893.6563 286716.8438 303189.0313 294563.6875 170173.8125 203799.8281 148552.9844 107953.0703 331664.8125 329093.5938 343416.8125 207978 Coformycin 0 0 0 0 118373.0859 124490.1641 273379.5625 149988.9219 207604.7656 181781.9844 121433.7891 211774.0625 78295.89063 137123 200313.9375 67958.42969 63890.3125 106742.375 237285.0781 159012.9219 119029.6016 242151.375 280582.5938 230661.0781 126975.1641 31126.5332 55856.35156 190176.5938 160803.1563 220539.375 174618.4688 Cordycepin 0 0 0 0 200077.2344 894307.125 409210.9375 190436.8125 561012.6875 317060.125 187157.3281 137040.3125 206293.875 157995.2813 166131.2031 215387.3281 193776.4063 130037.8438 294161.0313 295779.375 440427.5 495826.2188 415837.1563 456986.8438 599224.75 275694.9688 154897.5938 152773.7031 367841.7813 380620.3125 283234.0313 CPD0-1656 0 0 0 0 0 4897658.5 0 0 184339.0781 0 0 100237.4063 0 15414.65527 13921.11914 8993.507813 1867008.875 179635.8125 45602.625 224429.7188 1490512 54830.01563 55674.37891 49033.33594 0 0 32191.67188 73113.02344 127541.3203 181213.2969 349985.5 Creatine 22469.35547 1476892 1323694.625 1396681 204596800 201760608 201070944 250230320 96964304 164484144 146734768 136317664 186385184 137335968 204246272 223450848 210927504 189086080 183411552 223970448 240741200 182359456 229037840 131736768 91778616 155517584 129419136 205072144 211998112 218970688 198652016 Creatinine 0 42343.35156 48114.78906 41255.52734 3798181.75 3839555.25 4465782.5 2425618 3043789.75 3729466.5 4297873 3405486.25 2357262.5 2457626.25 3370098.5 3220998.25 3137374.5 3284694.75 4580419.5 4231047.5 4386722.5 3687634.25 3147416 2155117.25 2735279 2551304.25 2779668.5 3944619.25 3133347.75 3339868.75 3366041.25 Cystathionineketimine 0 0 0 0 134667.5625 146226.8125 125756.2891 334713.9688 156811.7656 52880.59766 23332.83594 107330.5547 150648.6875 117972.1953 130487.2188 115702.7344 116741.125 39366.65234 133924.75 72063.24219 77051.625 257496.7344 252096.125 0 27519.33008 153519.3906 0 38301.07031 132260.5625 121288.7813 187611.7344 Cytidine 13823.74023 25838.79297 25237.54102 22251.88477 2511786.25 5854909.5 4968303.5 5849693.5 1097301.125 1853173.875 2382999.25 2722164.5 3857137.75 2250627 2988561.25 8941183 3598223.25 1792015.75 2367808 3639081.5 5359665.5 10771162 4125301.5 1100845.125 6272830 5166861.5 3102159.25 1606643 4084580.25 3838485.75 3739587.75 D-Alanyl-D-alanine 6034.010742 31743.72852 27540.54492 19272.19141 112324.3984 138931.0625 2514665 611262.5625 1038033.125 693254 267032.9063 587782.9375 47838.875 208176.1094 283948.75 39981.12109 28403.02344 128350.1016 974122.625 168233.6094 157266.0781 1006138.5 411828.8438 1708003.125 492048.5938 93113.57031 62248.21875 351780.375 473323.4688 479385.0625 466894.875 Daminozide 0 0 0 0 331510.4375 233050.0938 811990.0625 1331361.375 945513.1875 783695.25 589191.4375 567445.125 144147.2813 308857.3125 619875.8125 138775.2969 85693.84375 164523.7813 517756.75 186473.8125 393746.8438 660245.625 552904.75 1426329.25 1253658 259915.6406 60538.99609 602255.75 654812.375 641860.75 667774.25 D-Aspartate 11614.98242 79098.90625 117210.0078 129581.9766 33047484 43236492 57118268 32764686 33667128 24304374 26611062 20540030 40111876 25710752 46598624 47305068 49998420 21804110 52892328 41270720 43504852 69001680 68051352 24229828 32672686 47925072 28826508 59506060 64143880 64282332 41776532 Deoxycytidine 0 0 0 0 283639.6875 460091.3125 412657.9063 1824563 135520.125 246318.6406 237095.9688 264031.5 341038.2188 201763.0625 252414.5313 305183.1875 213841.8125 184660.5156 271433.4375 256324.8906 488338.1563 670681.375 339453.7188 201432.9219 336099.1875 351103.1563 362511.3438 372755.375 403066.875 366991.375 409662.5938 Deoxyinosine 0 0 0 0 75823 161819.7344 166151.0156 453659.4688 210944.9219 87653.07813 37409.88281 68192.27344 67402.875 87461.03125 128913.2734 90437.45313 148940.1875 139683.6406 185875.4219 265859.5 333259.4375 277889.0313 412798.875 224204.5313 410830 91218.88281 141203.6406 171872.7969 188152.2656 203781.9219 204767.9219 D-Erythrose 4-phosphate 0 0 0 0 977623.6875 189737 902371.4375 758829.0625 640296.1875 716507.4375 1892048.125 1187120.125 1165363.75 994395.1875 540656.75 563927.8125 502371.0625 253499.7813 385900.7188 405628.5 367518.125 703015.1875 493507.5313 876143.25 634072.875 73592.14844 41935.02344 533435.0625 703696.8125 696246.8125 780651.25 Dethiobiotin 0 101706.375 94352.85156 47374.56641 304258.5938 219432.5469 697211.125 333896.2813 684055.25 450895.4063 207995.5938 322246 160378.9688 150247.5781 470911.625 251646.9531 269825.9375 282473.25 868604.9375 378725.75 366922.7813 596938.375 710583.1875 865439.0625 387364.0938 161784.6563 388259.375 467603.5313 446648.125 422965.3438 580273.5 DG(32:0) 0 89082.95313 82066.02344 71459.53906 311502.5313 222361.9844 400757 170455.9688 210842.9531 197636.3438 260773.2813 366453.1875 280020.125 215841.8438 365751.3438 260379.875 317978.1875 207248.1094 483002.3438 272844.3125 422082.9375 305225.625 328341.9375 169388.8594 260831.5625 329485.4688 195340.5625 155266.6875 252178.3125 251088.3438 271425.3125 DG(34:2) 0 119951.3203 114561.7656 97374.49219 1598653.5 1908854.5 1992592.125 1025710.25 1069060.5 1935217.5 1221140.125 1628516.5 1536677.875 1769781.5 1082404.125 1358969.75 1904767 1516657.75 1093085.375 889442.0625 1303966.375 1360650.625 1120253.25 1924213.25 1402123.875 2549787.25 1434683.25 4052396.75 1376940.125 1424176.25 1487506.375 DG(36:2) 0 66891.04688 85175.75781 69536.99219 333748.6875 949922.1875 364169.4688 507171.0313 286292.625 588240.25 612713.9375 519193.6563 519545.9688 674045.875 313833.5938 480308.4688 737782.25 591443.8125 215351.4844 179638.375 434786.6875 607232.1875 407193.9375 820538.5625 554631.3125 957752.75 636198.25 819071.25 497960.6875 467053.7813 519644.5625 DG(38:5) 0 9413.958008 6300.852051 0 380975.8438 709395.0625 603362 643620.875 173581.875 816539.9375 691572.1875 670414.4375 476705.875 851942.6875 326787.4063 612138.6875 424688.5938 411317.9375 289983.5313 184497.0156 367961.1875 411446.0625 278243.5625 514058.375 447962.9688 1044540.938 399989.1563 0 479499.75 499169.3438 476594.5313 D-Glucose 19105.92578 211354.7969 248471.6094 260714.7813 10082591 10726167 12477857 7576523 5881341 9302585 9342391 8589588 12414478 7862351 12923909 12740444 12500547 10237684 11582253 11479127 16008586 12169652 12147448 7744732 8599386 10086697 9358459 7755363 12567236 12181904 9225198 D-Glucose 6-phosphate 0 13665.94727 9842.189453 8561.46582 4211877 8221393.5 6921842 8672565 21315450 4757345.5 3233133.75 3420262.5 6173743.5 4916328 8316739 8271815.5 7440717.5 7416436 7084331 9408731 8516417 8343771 14537965 7837675 27718370 2988872.5 2811509.5 10146600 11125826 11087208 7981485 D-Glutamine 0 30844.70508 30674.24609 36326.64063 48725.34375 171662.9844 647920.1875 648684.5625 1134685.875 358560.5313 114493.7188 170358.7813 33432.24219 105121.1484 282748.5 52523.25391 48032.48828 172778.2188 872538.3125 407311.1563 514906 805444.3125 874653.0625 1260585.625 856210 106254.8594 105793.3672 161191.6875 457594.8125 472021.7813 412348.1563 Diethanolamine 23122.09766 71022.20313 81922.92188 77184.75 291052.0625 314804.875 104227.9297 82359.46094 339814.6875 106660.2109 403538.9375 154645.1719 299905.1875 87655.04688 816147 1307686.375 635146 1874040.875 141397.8125 187876.5313 355100.4688 103105.8516 321359.9375 274880.25 690131.25 1138920.75 1257018.75 487943.9688 475330.75 403504.6563 410398.8438 Dihydrobiopterin 0 11721.92773 21595.75781 22806.30078 683351.875 716875.125 1109304.875 851593.375 756728.875 816367.3125 569076.4375 602799.5625 818207.9375 702751.5 837636.8125 383203.0938 528124.3125 493559.125 661829.875 536596.125 814196.25 893546.75 1055385.5 566053.9375 665063.1875 711472.875 337610.1563 263284.1875 729464.8125 781668 684188.25 Dihydroclavaminic acid 0 0 0 0 57207.57813 311172.1875 217193.8281 261995.7031 122001.0391 105316.8047 107262.0078 91699.15625 165492.7188 115099.9688 192914.3438 144940.5156 186445.2344 180379.9688 270997.7813 264283.5625 104943.0781 283881.7813 318006.5313 167518.1563 174104.2813 145051.9844 199513.4375 193866.6563 229070.8906 251347.5781 248903.0156 dihydrothymidine 0 0 0 0 88627.13281 141452.8594 166548.4688 198620.7813 249307.7969 109846.0156 115241.2344 86454.92188 117472.5547 79967.91406 142659.1875 130078.7734 89248.38281 94283.04688 181947.6719 118756.9063 193201.1719 196017.2813 240954.7031 231509.8281 214999.2656 74433.71875 103889.4922 254478.625 215317.5938 246320.7031 149226.0625 Dihydrozeatin riboside monophosphate 0 0 0 0 0 397615.7813 153968.125 72670.21875 122780.4766 30786.53906 31895.20898 0 96517.67969 26238.91602 29524.57031 140535.7188 139473.8438 25427.02148 70373.79688 193978.1406 26108.50781 96421.84375 97300 0 48172.46484 30984.06055 65546.27344 556259.1875 511675.6563 521972.7813 137673.7813 dimethylsulfonio-2-hydroxybutyrate 0 0 0 0 328737.3438 332393 464271.7813 0 54163.28906 481893.125 308911.5625 264299.3125 152469.875 126420.8281 229535.5 209126.875 197761.2344 176073.4375 178610.875 134880.6094 100907.5469 84033.15625 81238.39844 148089.5625 0 60553.14453 55371.16797 224160.3906 193119.5313 184026.4063 179419.5469 di-n-Undecylamine 0 0 0 0 0 0 0 0 0 0 4508317 9031898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216006.9688 893482.5625 658786.875 709460.125 788794.1875 D-Lysine 10623.15137 12984.83301 15378.22168 13020.82324 112050.5781 110108.7578 206301.8594 162204.375 570294.8125 123909.0547 72919.24219 75039.49219 55761.46094 43418.55859 136100.0625 87508.74219 106029.2266 213406.125 252648.3125 1073618.125 574347.25 170076.7031 194060.5469 554647.8125 346433.7188 177139.5 452056.75 186914.5156 210279.9219 201597.9219 188371.3281 D-Mannose 20047.48242 100670.2031 117025.8203 134225.8438 3879374.5 3482420.75 4554507 1158935.875 2832700.5 1829473.875 880203.5625 1824847.75 3717071.75 2581655.5 2564128.5 1040875.688 4658305.5 2682314.25 2632526.5 2764707 1799612.125 2077005.75 3089109.25 1074250.75 2705710.5 1988827.875 3014244 2931639.75 2999772.25 3058373 2999865.5 D-Mycinose 0 21556.97852 25188.96094 26356.03711 576720.125 77569.39844 44351.54688 378763.0625 117419 26808.89648 45579.07813 13443.9375 41882.82422 0 72829.875 45645.82813 65447.02734 116819.9063 24571.81641 60514.76172 145757.7656 16242.42578 72459.01563 55425.84375 51627.0625 245104.7969 213530.625 117725.375 112866.6641 118156.3672 96222.15625 D-myo-Inositol 1,2-cyclic phosphate 0 0 0 0 166715.7031 305392.7813 236458.125 338383.8125 740506.75 201068.0781 121501.1406 105757.2031 220293.9063 163745.2969 312344.375 335881.9688 244073.0781 225876.5156 283509.9063 319626.2188 316613.5625 389539.6875 526331.4375 292700.8438 943263.5625 131267.3281 121736.4609 498812.5625 500898.3125 535217.4375 285893.4063 Dodecanoylcarnitine 0 0 0 0 860951.5625 545396.5625 495281.4375 312348.3438 1461236.25 595945.3125 576514.5625 365331.875 279201.3125 398341.8438 441108.8125 402037.8125 483532.5313 228892.0625 226423.1094 255326.7188 835821.125 656792.75 356364.0313 461455.25 260253.0781 1382147 430093.9063 0 492598.6875 402895.125 487506.9063 Dopamine 20737.79688 25143.52734 27289.82031 28400.84375 137515.6563 246451.8594 400663.375 266819.7188 223818.2656 170415.3594 107453.2578 143827.8906 84854.23438 119127.8438 161214.4375 89730.01563 152093.3906 134106.4531 396012.2813 156606.4375 239586.7188 265332.0938 157405.8281 139847 284435.25 144504.8906 142593.9219 196718.8906 190481.4375 238238.5938 212170.6406 D-Phenylalanine 0 7338.425781 8790.768555 6592.463867 232501.4219 195678.2656 420397.9063 234769.6406 896944.5625 609758.8125 212834.125 172782.5938 133129.4844 121588.3594 283407.6875 132331.3125 164871.1875 107038.5859 193848.7969 184258.5469 573338.125 377157.9375 451632.1563 177556.8438 167700.625 121897.9297 225039.0938 232921.1094 256099 231877.5781 238582.125 D-Ribose 5-phosphate 0 0 0 0 2369423.25 1780399.375 4540057 2672043.5 3443027.5 2257589.5 2095202.625 1607181.75 2371835 1446085.25 3731661.5 952303.375 2218934.5 2754435.5 5623584.5 3142811 3221978.75 5755955.5 5453572 4364596 6962296 3100275.75 2968102.5 6182096.5 5618246 5847139.5 3052966 D-Sorbitol 4076.841309 47220.03125 64447.61328 64068.53125 610442.8125 520366.375 644874.75 585203.75 1734942.5 611361.125 528436.9375 407405.0938 528765.125 420512.875 1701172.75 1353556.25 1561066 1758737.75 941428.75 3358333.75 1702423.5 1901626.125 1634192 1914841.625 1232950.5 756052.75 786308.625 1198296.125 1165484.25 1221272.625 1133794.5 Ectoine 15182.38867 26977.00977 22221.14648 15951.91113 293583.0313 255297.0938 461441.2813 219519.875 100091.8047 28565.08984 88311.13281 96492.38281 60628.20313 61018.39063 92879.73438 102091.7188 240542.7813 103229.2578 102261.6094 107491.3281 62939.09766 53312.19531 55801.30859 30081.33203 35249.60547 175578.3906 153360.1719 126214.9844 144624.9688 135882.1406 128765.3672 Epsilon-(gamma-Glutamyl)-lysine 0 0 0 0 367814 316197.9375 595798.9375 1019515.313 778245.4375 346665.125 371363.4688 319968.4375 281577.4688 240574.5625 394055 437517.7188 339342.1563 251278.9219 957588.125 567114.25 919420.375 773570.5625 847897.9375 639542.5 648002.4375 296479.8125 201892.4375 476675.7188 669366.1875 598245.0625 610105.3125 Ergothioneine 0 0 0 0 6072859.5 5320829 7763393.5 14061642 19604640 8399489 7944893.5 5549465.5 10130494 7843513.5 5859777.5 6038810.5 3160598.25 6763448 3743324.5 5737760 8164873 5965308.5 6555275.5 11125976 8372588 4322639.5 1360482.75 9626019 9125952 9464149 8134798 Ethanolamine phosphate 0 0 0 0 12926156 12676633 18419226 17326720 24869734 6039017.5 9431022 7056177.5 9496962 5375874.5 11209578 12147857 10962683 8411945 16354846 16993534 22489696 25338740 22608696 15031025 16251940 10512446 4910184 21807252 22425968 21609674 14221293 FA (14:2) tetradecadienal 0 121198.8438 111315.2031 134067.2656 135751.0313 0 0 129872.875 129559.4844 0 0 0 151329.0156 0 0 473056.0938 0 0 0 348242.5938 125501.375 0 364820 509665.0313 356939.75 164700.6719 487853.2813 0 115315.2422 0 265975.0938 FA amino(18:0) 0 22631.9375 23222.98438 17619.46875 1170923.875 1232130.375 1529168.125 1732329.125 1477053.125 1046552.188 1247135.5 1045800.75 1007756.688 957367.375 1419832.75 1328077.25 955745.8125 808926.75 884359.8125 1099188.5 2047778 1492234.75 1887971.75 1239861.375 999405.4375 1260201.5 937777.6875 1233739 1283607.5 1259832 1150821.125 FA hydroxy(6:0) 10429.69629 782641 796438.375 763751.6875 1073386.875 2194777.5 576787.125 394493.1563 1826041.25 607900.8125 307511.5625 351895.8125 8355200 416326.25 3045570.25 768129.125 46046464 6449957 1359691.875 1098701.375 3308740.75 20564778 287851.4063 7978842.5 1004924.438 8067654 12435532 12629790 2251582.25 3120953.75 3190043.75 FA methyl(15:0) tridecanedioic acid 0 34629.29688 42413.375 39732.86328 74780.23438 87945.78125 29739.72852 16954.01563 304539.3438 58256.66406 24589.79492 23117.53125 73670.77344 47929.59375 465160.8438 132162.9688 159208.5781 134560.5781 88600.46875 523874.5 170059.4844 22061.17578 87918.25781 212619.75 99903.85938 140647.9531 286138.4063 134069.7969 73102.47656 78227.21094 85558.5 FA oxo(9:0) oxo-nonanoic acid 0 104973.3516 124677.3828 141978.2969 0 64346.20313 0 330198.5 0 0 66235.34375 298375.3125 48202.92578 0 159763.2969 169174.5781 215564 229915.2188 0 0 187624.9688 172628.3281 0 64285.18359 0 261905.8438 113562.7266 1315976.875 453844.1875 532783.375 466346.5625 FAD 0 0 0 0 2437724.75 2447391.75 3232070.5 1974412.75 2762952 2482340.5 3161174 2670642 2501660 2218488.5 2519217.75 2240040.5 1854174.75 1306451.125 1869478.125 1192286.75 2031547.125 1847876.375 1963934.875 1853995.375 2464917.75 1980120.875 1316790.5 880591.1875 2241949 2160579.25 2164205 formycin A 0 0 0 0 0 65634.625 186108.125 393511.6563 205099.4844 175303.1406 110971.6406 311154.1563 0 175190.0625 236509.4688 0 0 273468.375 147541.1875 182435.125 84753.54688 268254.7188 254600.0938 364094.8438 361058.0938 27686.21875 76340.13281 154945.8438 103816.7266 164287.6094 130786.3594 Fulvine 0 0 0 0 216081.875 252984.5156 331025.5625 149024.8281 114516.3203 155330.1094 251453.7031 164193.6406 195054.8125 165967.2656 185517.875 327267.2813 121064.2031 68544.46875 201318.2344 130905.0156 241526.4531 163234.0469 189680.8438 172915.0938 84744.82031 311542.4063 69871.27344 143165.8125 266229.875 225422.6563 190412.8125 Furfural 0 0 0 0 191607.3906 169822.6719 213301.625 52177.14063 60589.85938 259379.4375 243612.25 169957.125 219768.6719 199200.3594 86193.46094 104668.5391 40612.72266 31704.69727 39131.36719 26804.84375 129013.2344 29411.70898 63293.23047 81559.26563 49473.78125 339010.9688 101694.8203 115473.5313 156115.5625 156492.9844 138088.2656 gamma-Glutamyl-gamma-aminobutyraldehyde 0 0 0 0 123461.4609 156213.6094 373872.7813 637765.875 225313.9063 162890.5 154589.2656 208381.9531 78400.92969 145698.6094 353647.9375 44918.94531 45937.91016 80298.09375 440335.8125 134766.375 159330.875 505851.0313 591885.5 281225 223834 26539.32227 53654.06641 223552.2344 259915.7344 212418.4844 235869.7813 gamma-Glutamyl-Se-methylselenocysteine 0 0 0 0 103502.8984 215253.8438 319226.9688 248116.7344 322639.1875 70919.6875 82093.36719 83912.40625 70950.94531 62138.01172 144254.4844 106709.9063 116550.8828 118188.2656 255292.5 270258.5938 192244.6094 198734.9688 324818.75 194419.4063 279288.75 60802.875 97165.91406 27631.90039 112132.8125 106292.6797 173958.9375 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 0 0 0 0 1306612.625 1292286.875 2263809.75 597837.8125 3736961 2301838.25 1855467.375 1660701 1696854.875 1374994.375 2143429 1572337.75 1175643.5 602299.1875 1524189.375 789572.9375 1795591.25 1143071.125 1220810.875 1622187.875 2492301 1305606.125 824549.75 977504.375 1504047.75 1357001.375 1416017 GDP-L-fucose 0 0 0 0 365894 348133.125 579949 363548.125 764392.25 526469.5625 520175.0938 403787.1875 494211.875 453174.5938 645863.75 539298 337086.125 258968.2188 405324.625 303629.2188 522915.6563 481853.1563 516505.0313 465404.625 692970.125 345694.25 210757.2188 298144.7813 563267.3125 585386.4375 457551.0938 GDP-mannose 0 0 0 0 264989.8438 441516.8438 521474.375 344173.4063 582029.125 360371.8438 171581 266426.3438 383638.4375 315529.9063 302457.0938 144895.8594 116412.875 187171.2344 328018.0938 119270.0234 434456.6875 176013.4688 370574.3438 323931.3438 457505.3438 396896.2188 283136.75 341632.625 512528.4688 551192.625 348966.5938 Gibberellin A20 0 142106.0938 135467.4219 136108.7031 335870.1563 430862.9688 236033.7656 86205.92969 719928.3125 218424.4688 93695.33594 0 289764.0625 147786.1563 769346.5625 662633.5 417362.25 633575.875 265817.5625 650912.625 482691.5313 88989.14844 355755.8125 617809.3125 274856.5625 429944.5313 1048770.5 270687.25 294739.6563 328039.0625 282584.3438 Glu-Glu 0 0 0 0 1415776.375 388774.0625 693531.8125 342420.9375 334914.1875 698573.125 3896129.25 943542.5625 4853817.5 1080890.25 1231715.75 1160963.625 1548343.625 4140595.75 566276.625 283328.625 445964.4063 383328.3438 649855.25 411012 377356.5625 220872.2813 110871.3047 200495.3438 144158.1094 681893.625 1262261.75 glutamyl-beta-ketophosphonate-adenosine 0 0 0 0 71583.39063 602117.75 379295.9375 313796.7188 229694.7813 115308.3125 0 21904.62305 109103.875 60881.94141 148765.3281 147277.875 51996.85156 168149.3281 528871 264791.4063 758546.625 383755.4688 499539.1563 167013.0938 481542.0938 496550.8438 309916.6875 355969.1563 349639.75 350961.9375 239745.8281 Glutarylcarnitine 0 0 0 0 110818.7891 90155.88281 153131.0938 28754.38867 56544.00781 133357.2969 83186.14063 72040.57031 69210.67188 63981.8125 61895.61328 60080.76563 107611.3906 36436.59766 50921.17578 42949.52344 52289.38672 31649.33594 30173.87891 0 29067.56445 102114.3672 71018.1875 58293.68359 60928.32813 75125.25781 65788.97656 Glutathione 0 73738.5625 75911.92969 87498.73438 4081796.25 172287.0156 67694968 12275402 62366136 179268960 266839392 99704160 28463416 53889952 42121468 1875591 3584219 21705.03125 3246881.25 19367958 802537.6875 57692040 6077451 9529263 106217128 169455696 17955376 113659.875 121684.8203 60860600 70673304 Glutathione disulfide 0 52024.18359 58657.66016 52707.62891 49330900 51758384 71539312 52158052 102399384 67489696 56694328 65126292 85470728 70813888 103525992 108691056 52267696 43759144 68519800 61760308 54945212 68518976 70795840 57229336 58756576 46876284 29102836 31061954 63091716 67520176 64134904 Glycerophosphoglycerol 4321.405273 176147.125 205725.9531 195721.625 46906376 49817844 83651776 31729374 36938320 39438640 38425760 41265196 45795680 40407568 45224924 51144556 46841980 21185394 75479136 40107032 77238072 45458592 71628320 31544176 25200618 73228208 33756032 25414118 47368036 44781328 46225712 GMP 0 0 0 0 11302881 11508565 16062123 6597381 10450801 11090023 16174452 12505948 12913359 9521963 8230524.5 3957427.5 6469987 2509471.75 5265874.5 1823163 10822199 3314468 7562114.5 7341583 7700782.5 10255308 5951410 6866026.5 10756713 10768539 9232841 Guanidinoacetate 0 0 5415.12207 0 1180743 1118015.375 1636135.875 549615.1875 1219688 1318092.625 1395653.5 1372770.875 1559517.25 806980.0625 1799548.75 1829658.875 1487655 1278234 1615209.75 1498937.5 1743002 1330835.75 1800223 1559248.125 1232305 1208324.375 798269.125 1688922.5 1558880.625 1565676.375 1341446.25 Guanosine 10047.14063 36348.55859 29396.47656 30837.26953 1104489.75 3847809.75 2866500.25 6173675.5 6376642 1344026.625 1569710.375 1319096.25 2264910.25 1335332.375 4551187.5 7118656 4011181.75 4106605.5 5996585 6469562 6422227.5 6341630.5 6258323 4300148 9471152 1083396 1793458.875 2395584.75 3914038.25 3963951.25 4011464 Heptanoylcarnitine 0 145362.375 204414.2344 166833.6406 566356.3125 444249.1563 325243.375 158887.5781 623110.8125 274249.1875 157533.875 195830.8125 394213.5 190223.4844 598384.0625 563244.5625 394702.0938 645354.625 281760.0625 649235.1875 482158.3438 152256.7031 340014.0625 591699.3125 286112.125 498981.5313 870704 524143.2813 280547.8438 333261.6875 461908.875 Hercynine 13878.41211 65060.70703 77983.25 74974.17188 54443.04688 70783.82813 49712.76172 148174.6406 77367.92188 61185.49609 27099.3457 30439.14063 66645.66406 48408.09766 98585.76563 81761.94531 79246.21875 120704.0078 62316.19141 118411.6172 83531.29688 91553.5 84951.47656 60120.41797 48729.33203 65827.72656 218126.9531 60172.52344 78832.47656 76983.21875 74727.89063 Hexanoylcarnitine 0 41044.51172 46609.625 35273.80859 6790559 10433630 3858773.5 990968.0625 4564376.5 2707616 2775261.5 1909730.25 4174056.25 2431984 2709332.75 2867460.25 2552085 3014927.5 1768490.5 3554339 7990436 2882691 2897068 1981124 2525728.5 5286777 4306917.5 5079385 3296694.75 3199437.75 3600007 Homoarginine 0 0 0 0 252191.7188 154511.0313 336877.875 358337.75 471632.2188 139771.6875 267212.1875 205706.9219 138598.9219 116625.1641 321227.3125 113535.8672 196913.3594 102507.4922 269860.9375 304089.5625 176269.9375 293008.5938 413995.25 288459.9688 248856.1406 128902.3906 107334.1719 225300.5313 228471.9063 216350.5781 222585.0938 Homocarnosine 0 0 0 0 1072112 825355.5625 1088325.125 600252.875 354509.1563 357818.875 493398.6875 541644.6875 823023.5 674104.5625 348087.0938 775825.3125 689811.6875 518917.375 629276.6875 439505.1563 370342.7813 353744.875 282099.0625 498004.4688 687293 700411.875 187853.2656 578878.6875 721639.875 645912.75 648160.4375 Homogentisate 0 16027.47461 16665.45703 14996.74512 59861.50391 34401.96094 69074.00781 47199.92969 145144.4531 48919.88281 39169.0625 35604.71484 91621.38281 51498.34766 279526.375 199473.0469 77040.80469 55284.57422 97753.16406 105674.7188 106672.0703 33327.01563 113899.9453 102015.5625 86774.36719 78594.125 213110.5 102538.0313 55878.04297 63374.32422 64322.35938 Homostachydrine 9569.27832 7606.577637 8654.90918 14148.11035 410639.9375 370309.4375 626972.0625 369728.7188 1000243.188 477845.125 181205.0625 299941.0625 698543.5625 505252.8125 304625.4375 359368.875 265585.4063 186842.8125 445156.0938 422065.5313 321761.9063 126505.2109 210931.3281 440196.9063 385609.25 336123.8125 136525.125 448858.8438 382170.125 350020.1875 387560.8438 Hydroxybutyrylcarnitine 0 33254.98047 38202.12109 41138.67969 16898352 15178360 10961826 6742230.5 17419794 19075808 17154618 7019852.5 10863235 7840141.5 15581604 7152044 9222415 5652448 7291507 9098440 20618528 25332582 15521568 7176251 4338819 5809782 7353770.5 12102410 11251524 10858840 10379945 Hydroxyhexanoycarnitine 0 12581.47363 11250.99902 0 3214651 2612933.5 3385632.75 1040955.625 1719560 1624321.875 1267852.75 1071917.75 1821612.125 1433308.125 2769094.75 1493099 1673416.125 763276.375 1488335.25 1507251.875 2136164 2308774.25 2057939.625 955580.75 670062.3125 1283810.25 824981 2039557.375 1803801.875 1790046.125 1740462.5 Hypotaurine 0 0 0 0 455309.4375 304612.2188 1582638.5 1498298.125 280198.25 692203.375 711578.125 1167609.125 1337348.5 815553.3125 470358.0313 786490 910715.1875 549081.75 588546.3125 309251.3125 306463.5625 330386.1875 335290.0938 371163.8438 531740.4375 432942.5625 100862.5078 828302.8125 925144.3125 794142.75 715264.5 Hypoxanthine 0 1135778.5 1101965 1102379.5 88626128 87419936 78913600 94110568 89097360 74309648 79925656 75847608 102052888 76640952 115211656 113459000 130793248 101606440 96554416 119280616 79167768 98668552 108858496 75543136 78359064 49915656 62601976 70436056 96805440 91662144 91658728 Ile-Ala-Lys 0 11167.8291 12751.0957 18906.75195 0 0 0 0 0 0 0 0 657931.9375 0 0 0 2594161.5 1137995.125 0 0 0 0 0 0 0 0 143701.4844 58967.94141 19765.23242 55406.0625 115424.1328 IMP 0 0 0 0 16028853 14852850 11112160 5042579 5303491 8981514 38897932 23753104 31897650 14029114 4106959.5 2751915.25 3616998.5 968720 1781793 639065.5 4327548.5 1748589.875 3550040.25 4101091.25 4300827.5 6596815 2569164.75 17551284 17698468 17136836 11686046 Indole 0 0 0 0 108111.6016 77565.79688 138832.0625 149698.3438 157217.1719 73719.5 90009.86719 71867.0625 53321.87891 57069.67578 115401.4766 59664.91406 83375.97656 85460.14844 132531.4063 99783.55469 94294.30469 113754.1328 130205.1094 120317.1406 119136.9766 62907.33984 47144.14453 75706.27344 105372.1016 123492.4219 98762.82813 indole-3-acetyl-glutamine 0 0 0 0 136322 124807.8828 205518.6094 236198.5938 197466.4688 95373.52344 136843 128087.2578 112162.3828 110083.2344 190635.6563 143390.5625 147120.9219 130295.2734 173566.7813 186832.0469 173260.0156 189214.125 200279.1719 210406.1719 173961.1094 72002.78125 73948.53125 0 187136.9063 153324.4531 153244 Indole-3-acetyl-myo-inositol 0 0 0 0 266777.5938 225573.6875 292905.75 316967.5938 354676.9375 108256.3906 89196.35938 129999.8281 61270.08203 124476.3281 145681.375 175343.5469 275788.2188 205800.9375 254168.1875 550340.5625 153591.1563 127170.0625 174302.25 499477.875 465895.3125 255099.7813 225802.1719 0 262915.7813 247990.9219 264673.4063 Indoleamine 0 100616.5703 117458.5625 107049.3125 853535.125 452196.5 333415.7813 181182.25 1669137.75 591506.8125 384765.7813 362952.7813 319450.9688 272584.5 1993661 1152807.25 423700.2188 879812.125 267610.2813 908868.0625 735589 330898.6563 715366.875 893436.5625 840573.25 541848.9375 2144921.75 444804.8125 544044.5625 460639.2188 522743.8125 Inosine 0 829471.5625 809913.3125 779839.625 35329704 108481192 145498784 123993240 162680176 73610952 41536328 49577896 46735624 47049424 113272120 116579024 63283652 79810928 142845216 124832664 184438544 129350584 140067184 124420240 181393024 65297424 72402360 78364840 98672312 96841608 106177448 Isonicotineamide 10746.91504 129009.5781 149916.0625 121148.9766 44499692 53201420 83782272 39044056 35794624 55719780 62551700 67810648 68324992 51353172 39516820 58218408 48640492 31832258 47740900 41438776 58788576 44077552 40549796 44084192 51119660 47667408 26675598 14745791 46986672 36438148 29285156 Isovalerylcarnitine 10904.96875 12050.59961 11178.99121 12019.03613 668905.0625 646538.625 2303238 906918.3125 860464.625 474316.875 442713.2188 623982 589885.8125 349067.3438 214557.1406 481356.4375 763929.3125 407920.0938 164174.6563 470476.125 525141.25 286538.2813 402304.25 940079.1875 757026.875 656956.5 193085.3125 209571.5625 501312.9063 409738.1875 384314.8125 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d42:2) 0 0 0 0 621593.0625 600391 611895.3125 328231.9375 296138.375 462283.1563 498229.5625 465506.2188 301704.5313 280426.2188 381460.1563 362406.875 260426.375 198760.9531 482528.5938 279059.1875 454010.3125 420762.8438 496345.8438 249684.5469 156812.2031 564853.9375 333515.4688 436160.875 446726.3125 326431.7813 508996.9688 L-2-Amino-6-oxoheptanedioate 0 59821.17578 57295.3125 57726.89453 2611176.5 2541408.75 1720274.25 2282433.75 2268024.5 973759.5 798698.75 1223976.375 1514536 1807091.5 1016327.063 2801853.5 3920195.25 1987027 1878691.875 4495525 1480627.75 1011556.625 923455.4375 3428923.75 3983925.75 3437629 2685109.5 1315032 1879726.125 2134415.5 2331944.5 L-2-Aminoadipate 9863.387695 0 11472.1582 14752.99805 841325.5625 842202.6875 844151.75 686016.875 1170441.75 2125215.25 1979598.75 819102.9375 2527261.25 1635211 2212806.75 2015808.75 3162692.25 933052.375 1903609.375 1261750.5 1730884 1995048.625 1764398.625 1425853.625 947048.9375 2105671.5 2238204.25 2062671.875 2352938 2194183.75 1586347.25 L-3-Amino-isobutanoate 165595.9219 141371.4531 159089.125 148450.5469 289212.4063 239484.6875 233721.25 529310.875 443256 566339 441663 226030.0156 269533.1875 291878 246956.1875 327929.2813 299643.1875 200282.0469 195145.7969 201000.1094 309779.2813 425588.9375 326535.875 269063.5938 352139.875 327119.5313 270391.3125 290869.375 341260.3438 353167.2188 312391.4375 LacCer(d18:0/14:0) 0 0 0 0 1058821.875 1280267.375 964771.875 1718309.25 964391 1256451.5 1072955.375 1138843.5 1380937.375 1225810.375 1367454.375 1429053.25 1447129.5 1514908.375 802136.4375 1076309 1370382.875 1149637.75 1450343.75 1503140 1086455 977373.875 1137453.25 1048916.875 1273553.75 1063729.125 1361575.75 Lactose 11702.70898 9975.176758 20078.07227 15122.31348 443893.9063 501972.7813 837253.375 431352.0938 942433.1875 594995.625 915768 1105373.625 1034433 581706.75 571916.625 219960.8594 747598.0625 592379.1875 732777.8125 712669.375 409434.8438 827318.8125 950040.625 476982.6563 923305.25 106187.3359 6826629 275182.2188 697693.625 777528.125 701152.4375 L-Alanine 4386.119141 78504.26563 88241.20313 72405.64844 6422706.5 4464007.5 14048483 10360787 11009563 7306859.5 6949280.5 5318597.5 4784511 4802690 9606094 8633902 6136013 3309460.25 11617124 8471750 7786413.5 8228427.5 11306296 10056287 9599021 5494514 3673541.25 7318152.5 9084109 8168965.5 8650869 L-Arginine 11383.83105 67190.40625 61532.45703 87587.75 5632683 4351993 7718749.5 1783243.5 7820016 4880073.5 4783501.5 5003417.5 2986907.25 3697230.75 5975659 3226296 4715764 3591098.5 7587403.5 5135402.5 2758447.75 6427426.5 7169288 7383068.5 5640801.5 3901321.75 3854332.75 4885585.5 5460979 5014640 4401820 L-Asparagine 3936.97168 0 21445.47656 23672.80469 2417781 2238277 5574006.5 4681001.5 4203981.5 2422767.25 2497770 2600147.25 1883078.25 1710053.25 4138236 2794664.25 2537150.75 1842580.375 4418513.5 3354866.25 3006202.25 4327105 4697052.5 3985261.25 4628799.5 2335944.25 1689169.875 3691494.5 3806413 4070090 3766506.5 L-Aspartate 4-semialdehyde 9165.223633 15382.66016 19949.99805 19748.71289 1149973.875 1221436.5 502290.9063 305347.0313 348524.9375 344101.0625 725640.8125 985537.6875 303587.2813 355200.625 396265.1875 516837.2188 428536.6875 274320.625 533327.8125 590483.75 447706.75 839000.375 425920.625 241809.1406 300940.3125 331712.5625 371094.0625 504425.4375 495246.4375 515812.7813 546860.25 L-Carnitine 8482.542969 3195095.25 3032966.75 3168597 664365504 656044608 633894912 435499360 535081952 506698880 501297024 528975168 515995136 531596768 531930144 591842496 508366592 377665440 528736160 492540128 544808896 494171744 506833792 443561792 449358784 605268864 417467456 515362560 566242368 543164032 517551872 L-Citrulline 0 43110.01953 46668.69922 50214.53516 3526713.25 4160695 8272336 5349933.5 7827948.5 5218311.5 7605262.5 3857408 5295923.5 2857343.75 5023630 10031985 6005960 4523215.5 8115840.5 5183231 5850790.5 9548312 6558162 4379862 8296502 4899152.5 5100601 12840319 11240298 10311698 5707314 L-Glutamine 0 513001.875 534376.5 509331.9063 61907932 66083324 87265360 104118872 91998416 73538376 92642512 67502632 80021208 59162708 68060512 88569992 58545756 59087372 75020032 77107312 68681816 95292808 79683792 69712824 103091312 78180520 57380288 106981160 102341376 103860216 89625736 L-Histidine 5744.522949 58884.58203 54185.99219 62612.03125 1571522.75 1032433.5 1429199 1553280.5 1519092 1600915.75 1481653.625 1069665.875 1251237.625 1013529.375 1667879.375 1699786.125 1356272.5 1187773.375 1140247 1844848.375 1641731.25 1710324.125 1687716 1815012.5 1746025.375 1347757.625 894890.875 727803 962906.6875 1558330.75 1235229.625 L-Homocitrulline 0 0 0 0 265916.8125 288359.5 286634.4688 552987.0625 364048.0938 87049.64063 117204.6328 89671.42188 93423.22656 83136.45313 180400.1406 149463.5938 126707.9766 156630.9375 164056.7969 169228.4844 121136.5781 110987.9609 117662.375 107888.4688 187241.9844 264353.125 198574.8125 284606.5 268180.0938 283053.0313 211881.6875 Linamarin 0 0 0 0 91219.14063 106347.25 126054.4531 215121.4844 166408.5469 354405.5938 539180.25 445520.0313 558021.125 614569.25 289947.0938 468255.25 245504.9375 222436.8906 87308.4375 212146.8125 68684.78906 0 59685.83984 101319.3438 239210.2031 76604.66406 134753 286705.3125 226418.9219 235739.9688 183581.3125 Lipoxin C4 0 0 0 0 99020.32031 21649.56836 1000236.688 284109 4973093 95074.52344 160653.7188 204735.1719 179409.375 245884.3438 777954.4375 231421.6094 28632.85156 45167.51563 618779.75 397368.9063 202614.4688 831667.5 782510.875 1145552.375 252229.5625 0 13623.53418 807547.0625 370836.9063 365791.7813 427211.1875 L-isoleucyl-L-proline 0 48997.33984 52740.34375 40121.92969 2151997 2132630.5 7283529.5 4737316 4107995.75 3467252 2742495.75 2581268.5 2144754.25 1576898.25 4336825.5 1267030.375 2340262 1811515 6717384 2515002.75 2830953.5 5759812.5 6043593.5 5293550.5 2600333 538256.125 1470539.875 4714815 3254653.75 3675448.5 4067414.5 L-Kynurenine 0 0 0 0 509683.2188 446902.1563 296292.25 301517.1563 165202.9688 568876.1875 595702.3125 472239 393506.6563 226038.0156 932129.875 563399.0625 279442.8438 232596.875 446301.625 190021.9844 287824.7188 626884.875 709339.5625 298473.25 521062.8125 569968.9375 215858.3281 222014.2344 433251.7188 436927.7813 385647.7188 L-Leucine 10185.93359 301752.0938 279314.5 304510.125 29860976 23647988 54717744 43201932 53947080 24376968 26476984 27177682 15078826 17735152 38032024 19576180 22250030 19373222 47544524 34136544 35845672 42584688 49265912 40485848 38824080 14333788 16421916 36863212 30460510 32955208 31441226 L-Lysine 0 22530.51563 16082.71875 24775.88477 2669217 1981073.625 7502049 7384974.5 4150472.5 3172117 2544336.5 2503836.75 1576927.625 1358219.25 5170345.5 2949888.25 3166214.25 1564199.5 7015412 3743418 4892025.5 3905678 6345747 5026009 4508275.5 2317652.5 1707359.5 3476656.5 3738185.75 3549955.5 3392537.5 L-Methionine 0 193638.4844 205020.0625 197205.0313 21369034 18187508 33722788 26895674 33482782 20860660 21046796 21564902 13757113 15516223 25896522 14156947 17455006 14894138 32708734 25273814 24186450 30368670 35888924 30391268 30642710 11531119 10502542 14429325 22919264 23249024 22251734 L-Methionine S-oxide 0 0 0 0 871887.3125 4084094 1268738.625 911194.375 1626305.5 521192.4375 563905 414635.375 951014 758023.875 921729.875 2003162.125 4010219.25 760381.875 958813.5 2791797.75 893033.6875 955094.75 1434155.875 806744.375 1366334 2026688.625 2390705.75 667246.8125 1881314.375 1765853.5 1574591.875 L-N2-(2-Carboxyethyl)arginine 0 0 10269.22852 8116.98291 240452.2656 73989.80469 308773.0625 37721.58594 213006.1563 359900.9063 125986.5078 39967.26172 56886.87109 84094.73438 218446 281635.4063 119373.8984 73234.10156 496754.4688 100269.7266 195871.9531 264788.3125 235154.7188 358848.1875 89559.67188 310501.9688 95786.24219 183580.2656 179443.0781 177090.3281 179606.7813 Loganate 0 0 0 0 135740.8281 103131.4844 142401 106436.1875 142643.8125 116205.8203 95077.78125 73185.8125 87104.53125 62698.98828 66280.50781 190639.9844 157713.125 98904 133143.5156 191143.7031 128769.4297 131061.3828 132880.8125 94565.99219 114722.7344 94786.21094 66476.94531 71552.94531 126747.8281 91334.28125 111691.4844 L-Ornithine 0 60642.46094 60485.53125 58842.50781 525217.5625 560280.625 1337137.5 2325519.75 1181216 748965.875 780813.8125 482429.75 835490.3125 665758.875 925807.0625 1203533.5 1201660.75 651294.0625 1292186.5 1493951 1642828.375 967360.3125 1473483.125 1701847.5 1292418.125 948521.1875 681374.5625 1413099.875 1315998.75 1179096.25 1158361.25 Lotaustralin 0 0 9958.494141 8238.306641 1029685.813 1479689.375 2325947.5 589822.9375 926220.3125 3476125.75 2341292 2601816.5 2619496.75 2361356 2069718.5 1986403.25 1101639.75 842389.1875 667438.9375 576404.3125 557295.9375 1020508.063 720361.9375 994451.4375 1474549.875 1063879.625 460264.0938 1251051.25 1449869.25 1563173.25 1588398.5 L-Phenylalanine 0 301726.0938 322941.75 323069.5 25515508 25585764 51700496 49701580 45108072 24944880 25362316 26072104 15068321 17533360 35161444 18204810 19946676 20834370 40266008 34561976 32771230 35042088 40322820 41266264 39839972 16969152 14754791 21104654 30352406 31235970 32858096 L-Pipecolate 22678.65039 31277.36133 33747.31641 35691.82813 1050938.25 1005001.688 1130922.75 1360617 827377.6875 745970.3125 1166401.125 545786.1875 1152245.875 707169.8125 1341480.125 997790.0625 1243695.625 974151.125 1539309 1638591.375 1067857.875 1236022.375 950872.75 974559.5 1121556.375 987487.3125 531154.375 547046.75 1224455.25 1178608.625 1296615.375 L-Proline 16341.78613 968837.125 958615.25 967554.9375 53437760 35395172 72660672 72565408 51795800 45581924 47553140 41471916 35603068 34234644 62328184 54645132 54413144 33611320 64843572 54058760 47892156 71864304 64489552 66054720 56704832 43433236 24299640 42962012 55174312 56952492 51362344 L-Rhamnulose 16793.51563 64371.65234 66581.42188 61289.74609 8955799 8076680 6635128.5 6313350 5929572.5 8111558 10582990 12137971 7863086.5 6978615.5 11657159 10407811 10375796 5303969.5 10709070 11964091 8448073 9667764 7497394.5 5667430.5 6103771 5559179 6309309.5 6846336 7972150 7957135 7578026 L-Serine 0 94005.02344 77243.64063 89580.97656 5270355 4611649.5 8837071 7611415 8480943 5314206 7012953.5 4583705 3978415.25 3442718.75 6752250.5 5602084.5 4141297.75 3187549.25 8281052.5 6241742.5 6001440.5 8200075.5 8413861 6451353.5 8239410.5 3695666.25 2735369 6969352.5 8688378 8810356 6704360 L-Threonine 16155.24512 94095.48438 123470.625 112282.4688 7374952 7270932 13627506 18440094 16458898 8364493 7084113 6886576.5 5333967.5 5245447.5 10634915 9491630 9587454 5668824.5 14161071 10879469 12213094 12228903 16832056 15225812 25194768 7752258 5730367 9922988 10563147 10160719 11211130 L-Tryptophan 0 48107.60938 52591.87891 51080.71094 4244139.5 3500346 8186536.5 7133760.5 6973042 3722755.25 3602073.25 3296187.75 2727832.75 2488612.75 6493039.5 3678077.75 4688932.5 2958373.75 5593675.5 4891802.5 5661974.5 6764339 7099457 5639846.5 5218002.5 3239925.75 3805363.5 4253533 4582332 4701208.5 4978037 L-Tyrosine 0 104655.6484 111045.3047 109962.2891 8553697 6413953 16962242 21630278 14461127 7579787.5 8199524 8224344.5 5560755 5461476 12759273 6983010.5 8525644 5875739.5 13891891 11399781 9284316 11644232 13789989 13720453 12520804 5408809 4738193.5 8948453 10984899 10518117 9862367 L-Valine 150055.3906 329169.9688 355289.3125 361227.9688 14410207 12717094 21842078 16187306 16311469 12139166 11498264 11192333 9128739 10006055 15540144 12520035 13476979 11164160 19040652 16489223 16334983 16105491 20033392 16686351 14240168 12526019 8794868 9249680 14194477 13912226 13877687 LysoPC(16:0) 0 520689.25 537766.75 572420.125 48526976 71688656 74316056 65817748 76913456 60209512 52472548 54555736 51498596 51844776 43617084 47320244 55620200 55449552 44411452 45393044 63797540 52908128 53688872 68852920 68378800 54676664 46993784 0 50368028 49868664 49376396 LysoPC(16:1(9Z)) 0 45773.63672 54210.53125 56443.625 8251400 10938128 12723718 9410574 6353616 8795362 6670460 10214510 7354198.5 7598411.5 8556423 11050190 8141323 7369257 12295773 7171957 12378629 12211038 11187565 8158362.5 7557771.5 10044542 6324561.5 0 8412622 8719651 8400811 LysoPC(18:0) 0 121443.7109 106254.5156 123056.6953 6836369 11226895 6810490 7935394 8521996 9404231 7282341 6151924 9041123 7643357 6185462.5 7743858 9873179 11203680 4201095.5 5566342.5 10052667 8298129.5 9720471 7996563.5 7720890 7283886.5 9839645 702481.125 7427665.5 7360865.5 7057729 LysoPC(18:1) 0 39660.625 41464.42188 44998.21875 1788176.375 3810714.25 2952313 4490714 2902995.5 2617402.5 2372858.75 3048049.25 3498975 3058858.5 2949036.25 3021083.25 3395677.75 3389926.25 2174991.75 2514848.25 3998490 3706872.25 4947093 4098354 4229640 2932803.5 2869266.75 0 3250986.5 3166308 3295632.75 LysoPC(20:4) 0 36261 37070.73047 43099.42188 1204818.375 1967138.25 2472616.5 3484642 3064875.5 3053544.25 1683838.375 2341596.75 2175613 2233751.25 1873893.875 2027750.125 2298871.25 1964100.875 1545584.25 1585487.125 2578232 2161219.75 2399391 2887927 2572026.5 1846425.125 1909097.375 6591435.5 1999724.375 2011189.625 2216691 LysoPC(O-16:1) 0 18642.86328 15839.76953 29721.01758 795173.0625 851063.875 1232532 1521061.375 1720294 1008497 939801.75 868664.1875 750156.3125 915361.625 1140895.25 936571 861712.0625 1009916.688 933579.4375 1626220.75 1439500.625 1357451 1311519.5 2244145 1883386.625 783616.8125 652639 0 1143454.125 1037597.813 1195163.125 LysoPE(16:0) 0 70909 66356.96875 84689.6875 12975261 7258165 18322670 10019625 16261313 8164234 9753642 9013701 8986298 10159104 10222200 9101006 10359401 8165745.5 14624195 7173126.5 8748481 9436804 9723642 10041904 10646830 8056088.5 7345454.5 0 8967757 9208166 8097311 LysoPE(18:0) 0 10621.00977 9783.299805 12428.30762 1352049.625 1162458.5 1333666.5 1360070.375 2403951.25 711415.1875 809040.8125 949221.9375 972114.8125 1245542.125 1132639.125 954910.875 1386755.625 990176.5625 1258973.5 867842.5 1337996.375 1169282.875 1385447.5 1274380.25 1479773.75 1021279.188 972961.75 720926.25 1116173.5 1202853.75 1061104.875 LysoPE(18:1) 0 38411.625 46670.62109 69477.75781 1347152.125 1673757.875 2191858.5 2225402.75 2465752.5 1269047.5 1360076 1482163.375 1628729.375 1575885.125 1922751 1672299.625 1970179 1725603.375 3169951.75 1827024.25 2270976.5 2004410.125 2685538.25 2688523.25 3741472.75 1579183.75 2392005.5 378608.4375 1990212.5 1938510.875 2005058.5 LysoPE(20:0) 0 0 0 0 379097.2188 755711.375 392679.0938 710625.3125 416649.1875 416305.875 420631.7813 430626.2813 638251.0625 563506.9375 295312.25 432420.5 615241.8125 505336.4688 193311.625 382001.875 421232.5625 329639 421976.7813 377118.1875 463119.5938 360486.875 383511.3438 0 453235.4375 414399.5938 367666.4063 LysoPE(20:4) 0 103932.5234 120108.7109 146289.6094 1872643.875 2393502.25 2124151.75 2035499.125 5292160 2382818.5 2142067.25 1942822.125 3505304.75 3538823.75 2622958 2992664.5 2914492.75 1935884.25 1763252.75 2780110.25 2527112.75 1874600.375 2350832.25 5064897 3789529.75 2750592 4273485 8964868 2409037 2417718.25 2930903 Mannitol 89903.5 316119.1875 381638.8125 433738 603951.3125 629491.8125 1135493.125 783394.3125 2797354.25 972401.625 345309.1563 371165.375 535094.0625 525620.125 3264032.75 1776349.75 1739604.875 2384069.75 1667164.25 5453112 3150677 2640485 2675624 4038745.5 1987300.25 1070356 794966.0625 921615.125 1336048.625 1276595.75 1370925.125 Margaroyl-EA 0 0 0 0 0 0 0 0 0 0 0 28550.39258 0 0 27957.75781 63487.46094 27615.77344 0 156124.8281 59873.53516 205783.8281 107984.9688 133617.4375 0 0 60136.88672 0 0 26734.14844 27550.26953 51307.30859 Metalaxyl 0 0 0 0 87639.69531 103176.9766 222709.7813 71779.28125 91478.71094 223544.0625 358048.0625 274371.4375 236116.1875 84460.79688 344238.5625 162977.6094 110926.9063 35787.48047 0 0 110658.8984 88112.53906 179960.0625 0 0 0 28028.19727 125919.7266 122978.3438 119730.9922 100643.5234 Methacholine 0 172598.6094 157941.2344 168430.4531 64273048 76968872 76596400 47482092 159925312 141616656 150590560 65342488 92056920 60324528 120421224 65132544 67746552 37124896 48012588 48433076 88258336 69800120 80208792 35723028 59988004 64795944 92584888 68699640 67776480 69655752 72284880 Methylimidazoleacetic acid 0 0 0 0 791452.875 200036.5313 246786.5 100327.7344 667778.0625 401819.8125 1766161.625 464661.4375 281415.9688 141362.4375 384603.0938 224298.4531 876681.5 147919.8125 209241.2188 261945.2813 356321.9063 457968.4063 332111.9375 401557 191804.3281 122049.3203 232103.3594 427089.2813 376999.375 369235.3125 354110.5938 Muramic acid 0 0 0 0 198054.25 1963668.25 360032.7813 50778.51563 117375.3828 108888.1484 15477.74121 171511.2344 114702.5781 84840.17188 208988.9375 23570.95898 241191.1094 252115.3438 67258.1875 267533 594965.3125 145054.8438 125235.7969 202808.0781 114509.4219 96109.42969 121153.8047 81897.19531 678473 211491.4688 399915.1875 N-(2-hydroxyoctadecanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol) 0 0 0 0 427229.0938 412850.7188 406547.9063 664894.6875 569771.0625 420116 505511.5938 410948.4063 504663.0313 496581.4063 374221.0625 402947.8125 475538.9375 465394.75 330077.8438 398924.7813 444642.625 467521.25 449321.0938 431582.7188 520990.4063 391961.2188 543776.9375 364759.9688 478238.6875 418002.5938 447450.9688 N(alpha)-Benzyloxycarbonyl-L-leucine 0 0 0 0 162989.1719 142628.9844 723389.375 68594.15625 130500.4844 220259.5156 326957 1106386.125 244689.7031 103631.3594 179085.8906 285181.5625 157428.7656 108364.5234 145698.1094 94764.61719 78748.04688 111298.6406 91022.57031 62112.93359 124447.8203 88459.78125 74168.53906 254548.2031 217979.8125 197453.7031 228122.8594 N-(docosanoyl)-4E,6E-pentadecasphingadienine 0 0 0 0 0 38254.00391 159948.3438 206844.2031 252066.125 86725.1875 48265.70703 25616.91406 0 0 206270.4219 0 0 83881.67188 185828.8438 101080.8438 268939.8125 223134.3438 333925.8125 180997.75 257358.0781 62788.67578 0 48778.51563 137874.1875 117647.9141 159307.5469 N(pi)-Methyl-L-histidine 0 9582.243164 8143.583496 12602.49609 1914737.375 1822285.75 1514609 1548510.75 972872.4375 925629.875 1030292.313 1055010.375 1801204.75 1768355.125 1541360.25 1870814 2072574.25 2275929.25 2280386.75 2166437 2142080.75 2153168.25 1574398 1167911.625 968817.6875 1367519.75 950261 1098939 1716334.625 1717745.125 1680672.125 N,N-Dimethylglycine 181513.6563 190696.9375 197827.4844 182944.1563 2412838.25 1956687.375 2712912.75 2653316.5 1126474.625 2797021.25 1088436.375 1295716.125 1301037.375 1199245.375 1910220.625 2331255.25 1823187.625 1426461.75 2048971.25 1852039.875 2207767.5 1668551.75 2068483.5 1181437.75 778202.8125 1334368 1277775.875 1618840 1603007.625 1622386.375 1423278 N1,N8-diacetylspermidine 5862.811035 8820.244141 0 0 75709.36719 69408.49219 171262.1719 34741.26563 58917.84766 102420.3828 107097.8203 116816.1484 187238.2188 79490.32031 121771.5234 269620.7188 74214.22656 41610.45703 110299.8125 72683.0625 90025.40625 75834.42969 95550.86719 48983.64844 60686.32422 90589.29688 53286.53125 73587.76563 60869.32031 69100.46094 80338.45313 N1-Methyl-2-pyridone-5-carboxamide 0 53492.54297 49324.87891 62587.69531 5268813.5 4345473.5 4237231 2244032 4016271.25 6096859 6552457.5 4101197.25 4921808 3884732 1907224.625 6754224 3484630 6259491 3575352 3931598.25 2779446.5 3620470.75 1613407 3254351.75 4534623.5 3227119.75 3045308.25 3129885.75 4223597 4166495.75 4590406 N1-Methyl-4-pyridone-5-carboxamide 0 4359.693848 4212.937988 4936.438965 988320.5 1065591.125 1220500.25 478895.5625 885014.0625 766116.5 1316092.625 1020634.625 1168328 636572.25 358869.5 1310061.125 779538.9375 923907.125 777235.9375 632926 594819.625 691136.875 291458.75 608495.75 912721.5625 657618.25 390402.1875 452760.3125 701722.25 612114.375 538888.375 N2-(D-1-Carboxyethyl)-L-lysine 0 0 0 0 373773.5625 443315.75 596431.375 168617.5938 153483.0156 694831.375 1172245.5 350396.5313 451634.375 238915.9688 178985.75 349404.4375 152116.875 82338.20313 86729.17969 66278.78906 86947.82813 94622.39063 100704.125 67965.03906 82452.65625 185759.4063 106061.1406 147089 611140.625 535956.625 226239.5781 N2-Acetyl-L-lysine 17828.40234 13263.07129 14264.44141 11443.44238 151086.6875 149803 195365.6094 114170.3125 142302.875 123921.9922 147512.1563 91296.97656 162914.3125 101517.4063 110583.4375 135752.2344 153443.2031 85744.84375 141731.2031 161141.3125 142131.5938 123135.3047 97161.61719 122375.25 132817.2031 138919.6563 131467.2656 164248.5 187343.2031 211489.6563 172499.6875 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 0 0 0 0 87468.59375 36777.08594 56184.92188 0 12459.41992 104872.4766 0 0 492566.0938 418411.9375 731846.3125 150146.5938 81657.67188 191311.5156 290270.1875 339048.2188 0 64355.25 39850.03125 34239.85547 26525.40625 52106.26172 0 67041.5 166403.3594 157753.875 146564.2188 N4-Acetylaminobutanal 26246.91211 22814.00977 27166.02539 23288.08594 512943.0938 367456.8125 461743.9375 628901.5625 416908.5313 291178.25 422890.8438 185102.5313 374744.4063 237007.8281 474320.8125 356537.4688 340661.6875 235902.3594 346901.125 315673.9375 270201.9375 317482 319547.0625 304693.8125 408885.6563 458850.0625 286262.7813 346313.6875 352165.9063 355471.75 388356.625 N5-(L-1-Carboxyethyl)-L-ornithine 0 0 0 0 1151864.625 1435115 1463583.125 364713.1875 646512.3125 1033257.375 1115471.5 605325.125 997156.875 826269.5 1187806.75 1019925.125 790981.375 503185.8438 379060.375 288902.0938 497403.75 611104.125 585051.25 241060.6094 379158.8125 694491 707987.0625 109551.1172 941632.25 1080649.375 915254.4375 N5-acetyl-N5-hydroxy-L-ornithine 0 28184.01758 27900.88867 30506.08789 179421.4688 206493.1094 2336403 954909 1670438.625 1012883.563 465531.625 883073.125 98760.92188 343774.1875 547848.3125 105877.5547 121600.6484 340791.0313 1637997.75 440799.1563 314438.2188 1718634.125 794285.375 2136335 814087.5625 182909.1406 125731.5156 594522.6875 732611.0625 793514.125 751861.125 N5-formyl-N5-hydroxy-L-ornithine 0 15952.75098 19376.92578 17447.31055 142381.5156 243386.5938 2318936.75 1355110.25 1744522.875 1190429.5 477427.5625 1040103.75 81839.40625 396022.875 959730.5 62180.82422 55016.00391 466501.2188 2264320.75 708760.6875 460852.2188 2112815 1594021.375 2072977.875 1236283.875 125288.1797 187333.5469 454402.4063 925022.5 992607.8125 900319.9375 N6-(1,2-Dicarboxyethyl)-AMP 0 0 0 0 3101724.5 1196651 6998469.5 2095222 5519598 3742537.75 4797606 2104711 2376658.5 2690778.25 1798467.75 514722.75 490452.9375 218527.375 1231386.375 388023.25 1464225.75 2921371.25 2180521.75 4230991.5 1874047.125 1121447.25 288593.9688 1875984 2286528.75 2264686 2259167.75 N6,N6,N6-Trimethyl-L-lysine 0 13926.33594 10406.58887 10179.04688 2468134.5 2772110.25 3586515 2431036.5 1693870.5 3451630.75 2133389 2187694.75 2799514.75 2963180.75 3278665.5 1636379 2801613.75 1519401.125 2412201.25 1724874.25 1744733.25 2156428.25 2545148.25 1715135.5 1341195.375 3521152.25 4791162 2578607 2803752.25 2327231.5 2717287.5 N6-Acetyl-L-lysine 6335.004883 14632.77344 12345.9248 15905.61621 273563.8438 321686.0938 2182513 1406774.375 2422870.75 1219899.125 1014247.688 1457129.375 195286.7344 639681.125 1410949.625 45159.76953 58123.00781 734952.4375 2055148.875 748333.9375 353616 1788676.25 1946357.875 2069630.5 1276271.875 104586.6172 274212.5938 1163624.25 1065505.75 1010640.563 1073455.375 N6-Acetyl-N6-hydroxy-L-lysine 0 72854.92969 54968.16797 51469.76563 797233.5 832849.1875 1650893.125 1160259 2167523.25 1553260.875 610353.75 831629 848703.9375 929058.6875 1367779.375 1215707.25 2600072 1512750.5 1266993.75 3560221.5 1644465.625 834849.25 1067254.125 2676833.75 1391627.125 2081769.125 2291805 479369.5 1376669 1298613.375 1307242.375 N6-Methyl-L-lysine 0 3424.462158 4310.738281 3358.306885 668544.125 598733 906840.625 440730.6875 858416.0625 389126.5 542020.3125 365039.4375 408664.5 294523.9375 593632 426494.75 329623.625 227656.2656 765235.625 513486.5938 761987 786806.8125 722036.3125 441662.0625 437391.5313 571369.125 461327.1563 570316.0625 533309.0625 448636.3438 442068.4375 N-Acetyl-beta-alanine 15210.07129 33505.52734 34739.16797 33685.59375 1210150.25 939729.9375 2097663.5 2691504.5 2227653.25 1154096.75 1377782.875 1477176.625 1256854.375 1250168.125 2313580.75 959433.4375 1851356.625 2628328.75 2145772.5 3398101.25 1242112.5 2954097 4538161 2087880.875 1187288.25 347969.4063 640496.4375 2721434.25 1923676.5 1997312.125 2083573.5 N-Acetyl-D-glucosaminate 0 0 0 0 370057.1875 4695691 745153.25 95071.05469 163171.6094 269550.7813 124032.2188 526001.8125 332829.2188 228188.1719 350665.125 446141.5625 602898.4375 140493.6563 615752.25 1034953.438 167250.5 222218.4688 309387.2813 145005.9844 146907.9219 173303.1094 179747.4688 872352.9375 849869.75 574400.125 355895.5938 N-Acetyl-D-glucosamine 0 9429.692383 11503.33301 10376.68652 361748.0938 1776555.875 770392.875 505810.8438 646617.75 341266.8438 353001.8438 339467.0625 421045.3125 303285.4688 633319.6875 796085.125 433942.4375 573113 1028537.813 1060908.125 828867.3125 769442.6875 837463.1875 634525.375 602204.9375 403337.2188 469753 196568.25 564243.875 613639.5625 554834.6875 N-Acetyl-D-glucosamine 6-phosphate 0 0 0 0 61279.19141 37297.67969 72203.54688 60228.09766 71868.00781 54228.52734 70792.84375 43344.11328 78802.97656 20245.83398 108281.7734 161575.5938 113126.2656 68408.40625 65735.82031 140664.0156 56851.16016 126674.0625 76068.28125 57256.12891 42748.82422 24830.34961 18378.71875 119967.9609 116338.7656 114641.6484 75874.88281 N-Acetyl-D-mannosamine 0 0 0 7040.916992 350130.375 107144.4219 47026.27734 42306.33203 43712.89063 83004.84375 101281.5469 80852.30469 250715.6875 136867.9688 155864.7031 209606.2188 269344.3438 205998.0938 50038.97266 182267.25 47622.41016 42109.41797 95725.5625 65000.07813 35088.99219 38234.86328 33522.45313 203179.8906 85922.03906 88719.71094 76481.75781 N-Acetylglutamine 0 19033.47266 0 17773.59375 541393.125 738783.25 996923.75 1161048.625 1041666.375 505491.5313 801384.5625 810925.5625 996355.1875 731337.5625 609413.875 1137670.875 934651.1875 500648.7188 1013041.875 707001.25 559961.9375 714714.25 615575.8125 1109161.625 2136272.75 708482.5625 380764.6875 596435.6875 813745.3125 844625.25 842165.4375 N-Acetyllactosamine 0 0 0 0 111558.6953 127607.4531 266337.8125 288728.5625 159630.0469 102293.6797 114190.7031 87145.65625 121781.1484 103164.1641 154366.7188 151574.3281 116800.1094 121921.3906 191175.6094 111909.3359 317806.9688 280047.4375 265696.875 120721.9141 173441.2344 147477.5156 69639.41406 61010.59375 192120.6719 204282.9531 155501.1094 N-Acetyl-L-aspartate 5491.647461 0 0 0 2198120.75 3086073.25 5246442.5 1950081.25 4285931.5 3136922.25 3124809.5 1990824.5 2242992.5 1909908.625 3875951.75 6359544.5 3873866 3592511.25 4901890.5 8328449 8483212 12357047 7277386 1089372.25 1199289.125 2604936.75 1695763 9649260 10396698 11116475 3894276.75 N-Acetyl-L-citrulline 0 8509.780273 8982.151367 8036.956543 70750.32031 122856.7031 1246937.5 526231.3125 1369798 588446.875 224975.625 386126.125 32764.90234 170956.75 361199.7188 20288.30664 12749.1582 219272.7656 934193.4375 252388.4688 284582.5 892643.8125 573183.9375 1774894.375 749920.25 128349.3281 93948.01563 268577.4688 508783.9375 509731.875 504463.1563 N-Acetyl-L-histidine 0 0 0 0 207669.9844 232167.9688 279917.9688 198568.7344 184481.4844 178892.75 191254.8281 173374.5781 216937.625 144866.2188 227564.875 443698.7188 239705.8594 268234.1563 396671.4688 402895.8125 205961.6406 245430.7969 213561.5781 172974.8906 178171.5313 203348.1563 166186.5781 198201.6719 207056.6094 205792.1094 242018.9688 N-Acetylmethionine 0 0 0 0 556842.4375 156317.2969 744688.25 358861.75 426534.2813 641524.5 909616 522038.8438 820115.875 543606.25 523592.9063 94649.90625 106037.3359 445305.9375 488894.5625 237410.125 488660.9063 316680.2188 311153.4688 498254.1875 459238.4688 318123 44997.62109 156794.3281 460612.375 442496.4688 483728.9063 N-Acetylneuraminate 0 40339.28125 33960.53125 36778.08203 6803248.5 6226393 12318518 5801408.5 19062164 8057458 6060277 4122057.5 6585824.5 4997047 9323529 6985449.5 6764655.5 8924117 9420355 9097653 15038430 17439536 14103764 15474131 21180806 8490215 5166986.5 6312307.5 10817514 11301661 9713198 N-Acetylornithine 0 22166.50391 20042.16211 23027.0957 1198061.75 1698239.5 2030418.875 1520298.125 2321923.75 1257903.25 1749004.125 891362.3125 1612714.125 923696.6875 2476000.25 2687231.75 2436181 1164047.625 2336432.25 2233378.75 1685996.625 2467779.75 1567783.25 1916508.5 2039446.375 2047878.875 1481182.375 826438 2142847.5 2112182 1907470.375 N-Acetylputrescine 25289.94727 25647.51172 26862.61328 24337.11914 37490.75781 60159.37891 108076.3281 119930.1406 125723.9922 47427.53906 31464.54492 46561.36328 38593.69141 33170.27734 61696.72656 38354.41406 23444.99219 47910.42969 100284.4844 108106.7031 122403.8125 92566.03906 128115.6016 115496.8438 125858.5391 45416.28516 46373.80078 105227.8359 81743.49219 71205.04688 80871.14844 NAD+ 0 0 0 0 203064.625 144031.0313 339190.0938 66444.96094 273742.0938 236428.7188 274831 147197.6719 196316.125 183714.8438 207181.3438 238566.1563 202587 96406.65625 110923.2656 97893.875 137793.8594 99034.13281 94557.34375 245892.9844 127827.7656 188339.7188 98552.13281 139853.875 212218.875 185537.0313 167577.2813 NADH 0 0 0 0 509324.25 48953.70703 542944.5625 251004.2031 49744.70703 364980.5313 673746.375 566177.5625 541828.75 426065.4688 155617.1406 122869.3125 64104.35938 57700.88672 124597.0781 30076.74805 72145.46094 262567.0938 141846.9063 117660.25 132650.2969 48688.60156 0 205781.625 307279.8438 344857.6875 290882.125 NADP+ 0 0 0 0 882044.75 217891.4844 636115.5625 194059.7969 212774.4688 446891.0938 1176174.625 429086.5625 840685.75 527765.6875 285153.8438 401384.1563 400033.875 114416.625 114431.5703 57079.45703 88228.27344 92362.42188 114510.2656 144421.4219 116133.7656 272985.7813 101113.7109 226158.4844 406407.6875 404416.3438 351316.6563 Nalpha-Methylhistidine 0 7680.457031 8606.382813 12602.49609 910556.6875 773928.75 655113.6875 982832.4375 708907 922150.8125 1029373 945828.625 950360.4375 808883.75 1078889 757598.25 580430.875 1062842.375 1185827.125 1339613.75 1035635.5 943469.6875 788917.3125 862719.75 720615.6875 582276 486733.8438 714680.3125 855441.8125 801750.75 833480.8125 N-Carboxyethyl-g-aminobutyricacid 9042.78125 8207.298828 9536.72168 8086.219727 96777.92969 68034.85938 23153.16211 25887.20508 28055.22461 17242.84961 0 58986.59375 112683.5391 58601.36719 117019.5547 379232.3125 333112.4375 59051.05469 0 165289.9531 233224.6719 27225.85938 208730.5625 27159.27148 0 150806.2344 22513.61719 112739.8359 102458.6016 75840.9375 49420.85156 Ne,Ne dimethyllysine 0 0 0 0 384906.25 424314.9063 539360.75 966409.875 492337.4688 255504.9844 229849.9219 245966.4688 165624.8594 189370.9688 380053.2813 196155.9531 138673.9375 200086.625 369832.3125 363998.875 398072.25 400648.5313 444232.75 377382.875 333362.4063 250355.8281 261579.5938 336630.7813 371681.9375 350519.1563 366181.1563 N-Formimino-L-glutamate 4662.332031 19034.67969 15040.78027 13599.83887 163963.5625 510354.5 443527.4688 360155.4063 524010.7813 163505.4375 176268.6563 268156.5313 156626.0938 128801.4922 233545.4688 390599.0938 332417.125 133162.1406 309922.875 453160 186022.8438 240646.3281 256343.6094 737070.625 683372.125 214938.75 248587.2031 143154.7813 302811.9375 324388.1563 294609.4063 N-Glycoloyl-neuraminate 0 0 0 0 1784864.875 1864110.75 2032544.375 963236 1572783 1344700 974904.1875 754316.0625 1914670.25 1445223.875 1370733.25 2678408.25 2778108 2112299.25 3203060.25 1567954.5 2364299.75 4186559.5 3860656.75 2412443.25 2850156.25 2320230.25 924114.3125 2838762.75 3291316.25 3407885.25 2645252.25 N-Hydroxy-2-acetamidofluorene 0 0 0 0 643507.1875 702349.3125 1465333.125 605591.0625 933139.1875 619617.875 679604.8125 857048.3125 876165.1875 734646.625 727577.875 834088 714521.4375 563386.0625 1247163 947855.5 955272.1875 762333.375 892961.1875 650122.375 666612.4375 524860.8125 225883.8281 1007658.188 793058.1875 777931.25 771219.1875 N-hydroxyisoleucine 13037.09668 21126.82031 21208.81836 20731.44727 405382.7188 437704.75 428618.0625 328513.4688 298475.8438 265480.5938 307821.75 268260.2188 352618.6563 287755 368708.5625 526648.375 567231.75 297404.9688 362711.0938 460963.3125 306934.25 302772.1875 315807.8125 285054.1875 318975.4688 325600.8125 272783.9688 163052.2813 315072.3438 323573.4688 301544 N-hydroxy-N-succinylcadaverine 0 0 0 0 107618.0859 67734.75781 80989.98438 31017.20703 91027.71094 64310.46875 28261.92578 34987.73438 62640.25391 69736.59375 82212.6875 62975.80469 121766.9844 73445.9375 65652.57813 173479.4844 137414.1563 72227.22656 45659.60156 57115.32813 26084.88672 124243.2344 170476.6406 59408.46094 60184.20703 61345.61328 59322.54688 Nicotinamide 23334.13867 125446.3516 118248.5078 121148.9766 25014046 25537648 41942660 20348114 30380744 30907842 34636500 34015972 32889804 31964552 31296188 32634886 23605340 18350908 47740900 25722684 29454626 27309790 33513114 22766252 30818728 19909276 21506160 45048344 34502456 35128844 29362218 NicotinamideN-oxide 7106.238281 477366.5 437245.6563 491991.4063 715613.625 1585635.5 1224491.375 612623.125 1183596.375 1770219.75 1114990.875 714336.8125 588148.8125 891905 1494691.375 442322.9063 568615.6875 391644.1875 772129.4375 946940.375 2321481.5 454362.3438 486739 410649.7813 548314.125 421397.4375 1227339.25 445086.875 685830.5625 742623.375 633027.8125 Nicotinate 9562.120117 87136.75781 95773.50781 109534.7109 69412.5 87159.04688 114472.8125 36792.33594 118839.1563 110961.6406 279130.2813 131840.4531 180327.875 111191.9922 51396.38672 188724.2031 76753.82031 53582.67969 94024.92969 41660.69141 37159.8125 38534.53906 0 86425.65625 111278.7656 243099.2188 109349.8203 0 102237.0313 75577.82813 94470.78125 Nicotinate D-ribonucleoside 0 0 0 0 829065.75 1312943.75 1293371.375 1424882.75 3413757.5 844095.8125 479077.4063 645984.1875 1129672.375 839086.9375 1483190.875 1070750.375 1309041.75 1310226.75 1015278.75 1680429.5 1333966.75 1411581.875 2408300.5 1470927.75 4397946.5 290736.0938 452418.0938 793232.375 1610621.25 1557427.5 1419137.375 N-Methylhistamine 2995.220947 3475.225586 0 0 43533.60156 66538.28125 53350.16406 35729.875 60149.5 36165.07813 74417.17188 42241.21875 108169.8672 18792.76367 79147.125 83926.1875 119278.1406 58543.35938 14120.49902 46516.73438 15857.07031 22605.25977 52158.73438 70831.60156 23537.71875 13969.23047 21598.78516 51071.13281 61306.65625 51811.00781 52321.8125 N-stearoyl tyrosine 0 0 0 0 1173804.75 724709.0625 857881.8125 593292.625 832455.875 846211.6875 539387.0625 379867.625 537365.5 586469.8125 508754.7188 933537.375 568707.8125 293500.0313 339125.0625 402629.875 975500.75 720063.4375 493249.3125 762282.75 408068.4063 513664.4688 626522.8125 0 639719.625 598763.5625 541327 O-Acetylcarnitine 22507.66406 797883.75 837577.4375 830081.25 492223360 337706912 378675712 200960960 459922976 204675040 283775328 191833920 289804576 204725056 282073984 235110432 290787328 123072312 206639328 271543168 345272640 283158624 241328416 152775232 197122784 222736432 189419856 302008672 246772336 239963728 248576880 O-Acetylhomoserine 0 35643.73047 42104.80469 24783.50391 136672.0625 190776.9688 336928.4063 150415.8594 391844.625 597336.875 786934.75 416873.6875 265450.1563 912157 297787.6875 305458.6563 107874.1875 75028.83594 0 84330.13281 205716.0313 0 188487.3594 531871.6875 160015.25 95100.59375 40627.90234 197302.5156 258107.4375 284430.5938 191531.5469 O-Acetyl-L-homoserine 8420.054688 456922.2188 474702.375 519145.25 726962.75 704499.375 886630.75 674479.5625 1123171.75 2062450 3576691 2546479.5 1730807.75 1710268 1329958.625 2106266.75 853450.6875 931823.6875 646904.8125 1358150 1115085.875 534298.875 674189.625 1378965.125 1269600.5 1992631.5 1207656 975576.25 1263340 1196533.375 1134302.25 O-Butanoylcarnitine 9623.697266 123558.5391 93899.49219 99186.94531 26911380 34868568 39931780 11797735 44349160 20218512 9643394 14957026 12285001 12392201 15501054 17959710 17759126 15129086 19184040 17236190 30754866 22319890 19177638 21837048 24694354 28688378 14547534 30047652 22060888 21498746 21772864 O-decanoyl-R-carnitine 0 0 0 0 1172384.25 507658.3438 486422.1563 139707.0781 618813.125 1005165.438 866722 498055.6563 386722.625 565404.25 652732.1875 310257.25 734456.8125 0 0 186916.1094 264379.4063 604714.75 232272.6094 275819.2188 0 731591.4375 412022.9688 0 499481.75 482059.7813 602775.375 Oleoylcarnitine 0 28684.51172 32757.87695 37187.98828 2255939.25 2874945.75 1662087.625 1228343.375 6259658.5 1622688.875 1454135.625 1025332.625 1437428.25 1551441.5 1496291.25 1800138.125 1833881.25 1501899.25 1156564 1116950.25 3925255 4141800.75 2602964.75 3321132.25 2142151.25 2476282.75 2770820 6091078 1838970.5 1977216.625 2001440.875 Ophthalmicacid 0 0 0 0 468709.5 519957.0313 468921.7813 477389.0938 1933930.5 3048739 2638394.25 912386.4375 708305.8125 1086766.625 2011617 1514110.125 994506.5 566457.125 612575 553963.6875 1355164 2268215 1746636.5 624003.125 1105929.125 641279.4375 1351546.25 676874.1875 1272429.125 1185595.375 1231714.375 O-Propanoylcarnitine 8778.141602 33524.58594 32697.05469 29897.11133 18131364 8349296.5 15028142 4442205.5 10569405 7122024.5 9338338 7781065 6264074 5712546 8145488.5 8341325 11644954 2236807.75 6408510.5 9137719 8529675 9724235 5207597 6288875.5 6931853.5 9714462 4353509.5 9372650 8391105 7886061.5 8545993 Orotate(Fragment) 18477.88281 175196.6406 149879.2344 168245.2344 4016891.5 9488811 16616344 11880512 20229250 9252472 5293593 5508819.5 2967509 4940537.5 9995138 11626762 5988459.5 10348136 15076592 17204680 16770421 13750202 14649713 14649895 22542226 8517409 6949549.5 8299671.5 10363045 11505776 10260545 Otonecine 6652.36377 0 0 0 639843.25 614220 923710.9375 768004.125 1007769.563 689975.6875 601995.5625 531680.375 737403.4375 545272.875 976693.125 804708.9375 598273.6875 361888.0625 514222.125 524026.8125 678492.75 671662.125 559333.8125 510626.2188 261709.4844 344330.5 234178.4688 633363.875 682918.875 503935.2813 590089.3125 Pantetheine 4'-phosphate 0 0 0 0 297172.2813 0 2857981 206265.4844 1112208 4531091 10764586 4179087.75 604280.75 1130742.75 974654.75 0 0 0 63151.22656 329652.6563 42482.74219 378145 97754.3125 143532 1815113.375 1329417.75 42683.36328 0 0 507995.8125 960595.8125 Pantothenate 0 44619.08984 53160.50781 43678.75781 10031349 11012185 17167074 21894964 15856317 12160477 18575618 11687993 8555081 6848950.5 23052348 16548570 12340885 8584290 17941490 10404933 19251320 19578884 21475186 10989083 11507594 8870567 9932107 13173163 12510539 13652048 13425800 PC(18:2) 0 0 65854.13281 52281.44922 2778263 6078396 5183240.5 4672890 3931889.25 5449749.5 3145583.25 4785037 4647754 4786842 3735319.75 4976188 5623062 4487813 3151062.25 2988119.25 4224328.5 3886311 3204035.75 4511977.5 5030163.5 5259035 5450039.5 10502916 4137359 4405411 4440366 PC(28:0) 0 0 0 0 1516785.625 1706088.5 1968040.875 1781016.375 2150202.25 997083.25 1025144 1350466.25 1182009.625 996876 1541817.5 1674040.125 1155749.375 1315882.375 2961032.75 3019109.25 2850991.75 2194162.75 2102809.25 2167897.75 1650546.625 1766647.625 855752.25 1757334.5 1977699.125 1710683.625 1520489.5 PC(30:0) 0 1202623.875 1235625.125 1398442.75 25611182 24547584 36080024 22573432 26069222 26229806 23464108 29829990 24458344 20035292 29738878 31329764 24076036 25372740 45730216 40927512 39893076 31660840 28518654 24354518 21318206 30258138 19049362 23705354 27631424 28421344 29427778 PC(30:1) 0 208017.6719 205198.9219 236864.9844 3855914 3740722.5 4531626 3748395.25 3794183.75 2958103 2955133 3859874.25 3515608.5 2568324.75 3969365.75 3734127.25 3344676.25 2979672.5 7166827 5352783 5795199.5 5401838.5 4881714 4044617.5 3069339.75 4076633.5 2842140.25 3831499.75 3955601.25 3893046 4336134.5 PC(32:0) 0 4235004.5 3888027.5 4318235.5 101134520 98122216 129041792 78686880 69911392 121448752 107830088 140782544 110562272 87600232 130965064 125544256 121915824 119000632 142791840 117640144 126159544 120144656 105911200 77759144 62769720 118656904 84263656 86914088 107971888 107350840 110771216 PC(32:1) 0 2454532 2432564 2615465 81226128 78690408 86028008 60157152 55248200 71021384 76291144 94730952 76034560 65039280 85265976 85877112 76755664 70115760 118001872 83614176 81939656 93599336 83068248 55415868 52309752 83041416 56520512 61967188 75393528 79952016 82014184 PC(32:2) 0 251826.2656 212626.4844 214958.5625 7007584.5 6073231 7605213.5 6077560 5345223.5 6805745.5 6022530.5 6597759 5560850 5632722.5 7784679 6701638.5 6089244 5659148.5 11135420 8062444 8284489.5 9008951 8558515 5857917 4943100 6308092 4896980.5 5393386.5 6677438.5 7177988.5 7203784 PC(32:3) 0 31752.49609 57266.41797 32718.98633 864885.75 715549.5625 1091325.5 610612.9375 607599.125 1011499 822297.875 879545.9375 601646.0625 575854.9375 1127624.125 967737.375 535457.625 790443.8125 1683633.75 1051399.75 1505690.25 769157.5625 913578.75 848516.75 513195 807886.625 874086.5 793774.75 667188.6875 883548.4375 825156.125 PC(34:2) 0 267102.25 325199.25 350648.4375 12980428 13145176 14070993 9870279 12960501 19980516 17747660 20961252 15563741 17505786 17098618 18383756 19033822 17172538 22297722 17732104 17750854 17395038 15662066 10961003 12524908 16469419 5881391.5 24643798 17814596 18086430 17933604 PC(34:3) 0 151852.0469 132933.625 138068.3906 4115721.75 3552226.75 4166573.25 3623562 3584292.75 3511617.5 3112447 4171736.25 3127768.25 3260035 4619162 4582354.5 4255512.5 3739045.5 6163973 4127317.75 4590900 4470096.5 3815455.5 3175064.5 2886113.75 3386408 2875972.5 3333169.25 3899825 4016683 4296965 PC(36:4) 0 732620.125 721940.875 746860.6875 21151636 21744728 29369970 28159570 35179100 26913676 26095574 27151620 20153716 19322572 23839978 22544902 19923074 22043208 24435414 22526106 27829326 20728674 21578996 28389252 24635058 20615382 20504036 20145426 22903406 23192868 25085004 PC(38:4) 0 95097.8125 140650 154362.1875 6373232.5 8570360 6033627 9257669 8979916 9094178 7593429.5 6781873.5 8076060.5 6818667.5 8469231 9009791 8803278 9819802 5887031.5 6702820.5 10680487 8173676.5 9508611 8411216 7614147.5 5845618.5 8079657.5 6608028 7282379.5 7476689 7761900.5 PC(38:6) 0 251231.1719 290437.5313 273843.5313 12972582 12859560 21537162 15554744 13023967 12246869 15417868 17077348 9977341 10259882 13513531 12115911 11010991 9544935 15379580 12732952 15110961 12828656 12567879 8326799 7443408 11423912 10155447 11402736 12612033 12459326 13986782 PC(40:6) 0 75654.28125 76475.32031 71504.54688 2671309.25 2931451.5 2659005 3252569.5 2557835 2603489.25 2740593.75 2533026.75 2913814.5 2273229.75 3201531 3469308.25 3343943.5 3679609.25 2365614.25 2551096.25 3699445 3258316.25 3090120.75 2234613.75 2049385.625 1805326.875 2396676.75 2729825.5 2603969.75 2626635.25 2925720.25 PC(40:8) 0 0 0 0 751891.9375 691304.8125 965495.4375 1125541.75 817636.5625 696310.375 844600.9375 870524.1875 557104.75 561257.375 697050.9375 675729.6875 782177.875 693919.9375 654665.4375 806038.125 1028976.375 684523.8125 652151.0625 625625.5 502450.9375 491731.9375 711495.4375 789925.8125 632081.875 783420.8125 876770.875 PC(O-32:0) 0 33710.17578 47858.85156 65576.17969 1553797.5 1071786.125 1393937.375 1001648.688 921419.875 1528716.625 1170764.25 985348.8125 1014777.25 938170.125 1208421 1507340.75 898463.625 760939.875 1895807.75 1887470.25 1402052.25 1459630 1157755.875 1221554.625 888494.5 1067747.375 908479.9375 1062687.375 1082877.25 1095728.75 1212594.75 PC(P-38:4) 0 30640.05078 44073.26563 36918.05859 1384772.625 1483292.625 1225699.25 2590084.25 1633010 1012624.688 1304077.75 1139963.875 1202435.5 1270760 1371990.75 1543571.125 1252410.25 1201563.375 1135174 1523501.5 1881290.625 1647096.25 2130759 2310244.25 1607984.375 1149874.875 1260838.375 1278546.625 920772.4375 1634297.125 1583086.125 PE(36:0) 0 27681.36328 0 15802.94727 842559.4375 821230.1875 1048064.5 648650.375 433176.25 524735.5625 833370.0625 1447519.75 1143464.375 861970.5625 1258816.125 1260659.875 1095279 876004.3125 1572152.75 1159531 1143738.375 1161285 874682.3125 586734.6875 655080.5625 970703.875 766341.125 734261.4375 1060801 975784.8125 874296.5 PE(36:4) 0 0 0 0 1196943.75 635213.0625 1327938.375 1057283.625 1061898.625 1379323.375 1362259.625 1072513.125 1265941.875 1401678.75 946093.75 1211461.25 933919.8125 750883.375 514153.5313 541996.125 1279678.125 818101.8125 804268.125 1342562.75 1443762.125 1166212.625 877227.75 1450510.375 993846.125 698418.875 1042258.375 PE(39:4) 0 82048.10156 83709.74219 105528.8984 6817602 6282220.5 8267030 8701275 9383792 6025764.5 7841285.5 8266535.5 6474907.5 5935764 7053419 6717429 5807811.5 6746542.5 6233362 6458601 8655630 6246671 7326441 7676488.5 7138833 5642662 5260398 8509015 6987153 6990062.5 7003381.5 PE(41:6) 0 0 85000.45313 0 5846430 5509005.5 9335059 7507061 5113778.5 2668179 3995072.75 4415391.5 2164324 2125115.75 5364698 4576835.5 4124597.5 4345074.5 6134290 5418969 6303594.5 5086471 5298893 4050344.25 3105578 4577269 3993311.25 11402736 4172293.75 5064878 5171280 PE(O-38:5) 0 25127.81445 0 0 546858.5 1075211.75 602657.875 737780.1875 712505.875 972476.5 989813.125 893835 1041014.438 958772.1875 711798.625 734538.25 967842.625 968991.1875 397207.5938 436318.3125 653911.25 689057.0625 731995.375 1123060.5 860318.8125 788544.0625 921994.1875 1328222.5 745949.6875 883446.3125 798700.0625 PE(P-36:4) 0 108695.4766 80808.89063 125684.0156 2915481 2815138.25 2305196.25 2518724 4859745.5 3056694.25 2318209.25 2133533.25 2545353.75 3344694.5 1631475.875 2053888.75 1823139 1560185 1184587.375 1528149.125 2059489.25 2051779.25 1959366.5 3185273.25 3960655 2483917.75 2118644.75 3820549.75 2127298.25 2356167.75 2299709.5 Pelargonidin 3-rhamnoside 0 0 0 0 931738.4375 543958.3125 484927.625 345832.125 715405.6875 442038.375 445591.4688 417165.0625 868291.6875 520606.3438 458025.0313 845474.875 1261046.75 1379909.125 0 1600857.25 408190.7813 168817.9219 233023.75 488937.9688 384737.5 838265.125 777628.75 0 579458.75 620424.625 717337.3125 PG(36:2) 0 85595.79688 79960.85938 78955.19531 19170264 19173716 26365542 23727740 10337734 17908658 21295744 24594432 14516866 10532301 41332736 35322724 21439962 14302519 73443520 30461200 46659760 44864156 51270220 11067508 7445664.5 15921865 7665552 52205268 23292272 24431140 28007722 Phosphodimethylethanolamine 0 0 0 0 350049.1563 501948.9063 835719.6875 357961.8438 1338023.25 215790.9844 298587.9063 192621.7813 401634.0625 263646 309704.7188 491752.625 350911.8125 226462.6563 301953.3125 378927.5 393361.0938 280415.0938 276376.2188 724519.3125 1734800.125 570104.75 199304.0313 422184.3438 625159.5625 629572.0625 550962.3125 Phosphonoacetaldehyde 0 15922.40918 18241.35547 15102.82617 744854.6875 1902500.625 2183722.75 1422799.875 2003351.5 1894278.375 1324850.5 1257277.875 1291134 1728445.875 1670509.75 1489681.125 1055698.75 1905552.625 1743436.25 1506715.875 1972318.5 1709401.625 2092854.625 1993477.125 1578601.875 1915702.25 1509606.75 1634321.875 1675627.5 1838655.625 1956638.5 PI(38:4) 0 229712.1563 192985.0156 139150.9531 23221318 23783026 24890442 25653334 39471280 30231446 32415966 28906164 30609696 24129180 33325644 32776950 24168148 23416264 23788190 19906382 28079220 28986780 32445692 22347654 27773892 17277060 14456645 62780268 27148214 26298166 28681806 PI(38:6) 0 35227.12109 24210.45508 44637.72656 7128599.5 5257753.5 11639130 4348374 8957248 9504610 9452267 9068927 7517181.5 6082525.5 13466069 9599644 6972514 6273117.5 16232983 9015257 12922938 12869723 9790437 5904486.5 6462057 5818802 2576142.75 17636336 8551466 8164919.5 8330309 Picolinamide 0 90744.50781 137303.2031 30991.86719 51264144 61805596 104733944 43927540 66617040 62451740 76504256 69201792 60315456 52798480 66256216 68290280 48048216 34300792 59253856 47852616 53446564 46956700 58017436 46216528 62422992 47206904 34918476 92438240 63642672 64573216 72780816 Pimelylcarnitine 0 0 0 0 1022819.313 467939.7188 1571595.125 338514.8438 630933.6875 245588.7031 288252.875 348144.875 219492.7969 178378.0313 262367.7188 119079.2813 179311.1875 61105.53516 247741.9375 271423.5 404581.1875 267533.0938 350379.4688 212763.7813 181633.1719 200117.8594 125732.0859 235978.7031 371466.8438 343437.4375 330951.1563 Piperidine 6310.152344 20666.88867 24938.74609 24132.13086 517509.3438 480332.6563 880257.8125 751834.625 935017.1875 626609.8125 614821.3125 744724.5 430874.5313 505177.4375 869854.625 438208.0938 458823.8438 649534.75 763275.0625 655975.625 722629.875 953518.1875 1033239 747986.875 1007649 440435.7188 390869.625 464453.5313 622432.875 540710.25 491029.125 Proclavaminic acid 0 0 0 0 55498.35547 238888.9063 336254.3125 1008064.563 268019.3125 175732.3125 150679 271807.1563 42255.08594 217876.3438 355881.875 64956.75781 61874.57813 115903.375 555290.6875 249800.9375 284142.9688 626436 817911.5 423393.2188 412290.0625 0 97588.15625 141260.5781 379460.3125 351460.5313 294465.1563 Procollagen 5-(D-galactosyloxy)-L-lysine 0 0 0 0 611894.3125 521340.0625 1092820.875 743770.9375 1170125.5 444809.625 488263.0625 446940.9375 429004.0625 407357.9375 886154.75 577014.5 576572.125 391242.375 1159443.5 859255.125 1109149.625 1139026.25 1280941.375 1052411.375 823286.4375 588208.5 442544.5313 648926.5625 680062.875 644147.625 659058 Propanoyl phosphate 0 39517.12891 40240.16406 48417.72656 2512594 2615325 3776458.75 1431328 2440889.25 2465572.25 2681030 2806062 5230486.5 3066524 2495192.75 3316897.75 4315032.5 2095053.875 1745839.25 2457623 2566198.25 1669597.875 2572678.75 3942165.75 2749750.25 2150392.75 1501754 1167050.375 2819499 2684560.5 2600766.5 PS(32:0) 0 0 0 0 300166.5625 270986.5625 358965.5 248458.3438 216499.4531 284816.3125 245694.4688 247788.9063 264248.125 248763.3125 315235.9688 296189.7813 232638.5 233872.7188 646281.0625 347942.125 409328.125 452925.5 356182.8125 282661.5313 228454.2969 275593.0625 211568.3125 288362.4063 342296.9375 352807.9688 380021.9375 PS(34:0) 0 110764.3125 109430.1328 112283.9766 11287151 11562484 14190760 7480886 6149703 14479094 10167870 12482692 9988188 9640109 12243660 10725972 10116625 10551349 12760283 10097077 11221175 12228147 8878658 8246093.5 7096791 11119881 6759039 8681614 10340510 11836114 10827608 PS(38:3) 0 29297.07617 23053.84766 23592.22852 1077752.375 1286858.5 1260441.625 2324036 1581836 1008816.75 1391052.75 1143848.25 1099335 1244759.375 953100.25 904208.375 880646.8125 927137.0625 1002977.813 827374.375 1252533.625 1309976.75 1076737.75 1458333.25 1344606.5 825981.375 1052932.625 735784.625 1062241.375 1139591.5 1052005.375 PS(38:4) 0 44958.99219 46646.56641 50214.83984 4586440 4689048.5 7648486 4892643.5 3087161.5 4205614.5 5658334.5 5651610.5 3696408.25 4196839 4086325.75 3649688.5 2866517.75 3287665 4876833 3575419 5172805.5 4578596 3908037.25 2776729.75 2671845 3612016.5 3121568.25 2816331 4325694 4949060 4649103.5 PS(44:10) 0 14591.97461 0 20107.37695 387314.5 373548.2188 741626.9375 1327756.875 3364932.75 204599.5938 670364.875 438427.8125 325755.875 379912.1875 478222.4063 411103.75 199901.0625 474646.125 410811.1875 548704.6875 789176.8125 842335.0625 596814.8125 1674625.25 2239905.75 257756.0938 188600.4219 623038.375 565068.4375 583505.625 554594.9375 pseudaminic acid 0 0 0 0 102751.1484 90941.26563 129136.4453 89026.76563 43540.14063 39321.08594 15936.72559 45571.03125 54427.89063 41108.91016 23996.53516 63695.89063 80618.97656 30308.4082 52206.63672 41345.86328 40515.45313 47359.26563 19188.94531 46004.20703 49468.92578 69130.5 23813.84766 0 59052.64063 64706.49609 47976.42969 Psicofuranin 0 0 0 0 127957.5156 114967.7266 139116.2188 118676.9609 143254.0313 107635.7656 97550.79688 76680.15625 81132.80469 81267.53125 94635.67969 95443.75781 73343.58594 80403.07031 128170.9922 134987.3438 148519.6406 147583.2969 132800.625 105345.4531 102904.4766 106989.0469 94231.07031 93128.53125 104599.9844 115025.1172 119365.1484 psicoselysine 0 0 0 0 240184.7969 290466.6875 339610.125 203212.7188 132279.7344 67029.04688 82212.35938 76967.34375 77041.73438 55822.875 164257.8906 228519.5 258795.5469 118945.6484 195116.5 128903.9219 74481.07031 81977.96875 162550.9063 116244.0547 128783.75 156931.6563 201094.4844 403544.4375 527815.6875 515252.5938 195857.7656 Pulvomycin 0 0 0 0 193633.9219 375027.6563 232412.6406 244106.2031 262624.4063 160213.4063 189905.6406 293629.1563 183030.25 174520.625 316981.6563 238943.4219 124430.5625 145289.7813 0 105976.25 254434.0313 296466.0625 297425.6875 165992.3594 275249.875 184319.875 0 0 136726.1406 0 226935.4844 Pyridoxal 0 0 0 0 0 37543.65625 85026 166896.9063 174365.9844 23967.94727 26211.68945 64908.20313 34946.30859 52892.46875 60241.4375 115753.5859 78047.38281 66454.23438 175105.3281 107880.5391 198693.3281 151671.1094 163978.9844 49611.24609 119505.6797 33746.40625 124217.6172 71215.02344 73028.39844 92904.97656 90630.85156 Pyridoxine 6392.67041 8246.291992 12021.41797 10024.98242 60509.96875 89374.5 136468.1719 101120.1016 59160.02344 32488.8125 24403.20703 67591.3125 26212.40039 22867.99609 51999.10547 38280.22656 129898.3203 75657.80469 148726.3438 136235.2031 40871.09375 67344.39844 136690.6406 131066.6641 78990.8125 69511.71094 48945.83203 114246.7266 102997.8438 99237.38281 96606.76563 Retronecine 21104.94336 20875.50977 16284.62793 14539.3584 311340.1563 190159.8281 206339.0156 274652.0625 226333.5625 143644.1094 337799.9688 130825.0234 123714.9766 98430.69531 240324.875 129989.0625 117171.2734 81441.53125 175137.0625 115323.6797 121683.8281 140722.6563 108443.75 118720.0859 93861.77344 169870.5156 126669.2109 174588.4688 168644.9688 137808.625 148076.3125 Riboflavin cyclic-4',5'-phosphate 0 0 0 0 107729.4922 114778.9844 124723.6484 79669.78906 89710.85938 103312.8594 114932.0469 83023.85938 101989.3203 86139.45313 113168.9297 106669.6563 75767.46875 55252.61328 88000.96875 54203.19141 79685.21875 87852.67969 82023.46875 67041.55469 89098.35938 95491.36719 35621.60156 0 75402.3125 95318.375 94223.01563 S-Acetyldihydrolipoamide 0 26983.96289 34649.04688 24461.67969 1495871.75 589196.9375 1560763.875 671509.125 2353028.75 1600218.625 1268948.125 515719.625 917518.5 970276.1875 848726.5 1442666 985726.875 518357.6875 1255968 927423.0625 1041486.438 1179363.875 639425.125 2038013 1709799.375 1065244.125 560271.0625 823315.9375 1195440.25 1141508.5 1239876.375 salicylate-adenylate 0 0 0 0 56496.73828 42623.22266 41422.21484 23823.30664 39562.25391 0 96246.60938 37429.57422 68416.90625 0 0 0 0 0 0 0 13325.48242 0 16961.18164 12654.28613 13562.33496 25427.05078 0 297588.9375 233962.5313 241546.7813 55167.125 Sedoheptulose 0 0 0 0 335624.1563 167349.0469 217059.9531 91872.28125 59796.28516 140859.7188 168046.625 175841.9375 193827.3594 169937.2969 120463.9688 99841.95313 93365.57031 117567.2656 119398.0313 96296.1875 97836.75 78270.04688 88696.33594 112462.9609 92955.57031 139649.7813 95874.82813 101332.8281 87198.07031 50430.09766 99644.67188 Slaframine 31229.8125 43918.45313 40036.12891 43644.24219 815600.375 907285.125 1340122.25 1606864.125 1696518.875 735310.875 829615.4375 652855.6875 1074478.75 663960.125 958387 1191349.875 1181719.875 712504.4375 877498.8125 1344388.75 1014084.25 804930.4375 1058125.25 1105897.875 1284854 514554.7813 457510.625 1180156.75 971681.9375 1033947.063 959887.5625 SM(d18:0/24:1(15Z)) 0 42941.62891 52000.35547 101764.1406 4277592 3546030.75 6936597.5 1566430.625 6314640 2530571.5 3271671.75 2859773 2092180.75 1287511.75 5939204.5 4071400.75 3191113.5 1046064 4401927 2037193 4782856.5 4376101 4793463.5 3909961 5198555 2538374 1031066.688 1669982.125 3375367.75 3362086.5 4003559.5 SM(d18:1/24:1(15Z)) 0 93496.33594 153929.0156 199457.7656 2652069.25 3029546.25 2617165.5 3311827.25 3172349 2153015.5 2890989.75 2407069.75 2606274.5 2426336 2505463 2608879.5 2595585 1878051.75 1770767.125 1984080.375 2534903.25 2759433.75 2992787.5 2538137 3065307.5 2229181.5 2635418.25 376238.0313 2535549.25 2553449.5 2758053.5 SM(d34:1) 0 241654.4844 237495.6406 255938.0781 4750370.5 5261442.5 4212097.5 5645860 5396081.5 3987903.75 4379582 4236717 3989027.25 4245519.5 3644187.5 4284756.5 3993711.5 3915763.75 2642440.25 3192648.25 4556285 4114243.75 4924867 3847417.75 5403031.5 3863014 3985657.25 12893619 4168973 4055517 4145850 SM(d34:2) 0 31852.05078 52838.40234 49678.15625 542602.3125 639407.8125 362410.3125 646557.6875 812812.9375 438712.1875 531628.25 435258.7188 510382.5 411933.9375 596306.5625 525788.4375 397845.125 530658.6875 536525.5 357607.4688 503457.6875 568217.5625 620882.5625 520107.4688 846436.0625 344817.7813 402516.4375 1391754.75 564044.125 523434.5313 631910.0625 SM(d40:1) 0 0 0 0 715950.8125 654721.625 1169613.125 333861 594138.875 399130.5 597164.75 524762.5 472952.7813 277455.125 1891815.75 1201097.875 959141.375 312511.9375 1290029.75 356202.2188 1010552.563 772284.125 1216458.25 475495.5 564126.875 442178.1563 312551.875 357356.5938 686306.75 703243.1875 808371.75 sn-glycero-3-Phospho-1-inositol 0 0 0 0 366682.4375 332740.5938 923952 761568.375 1469782 760743.4375 449363.9063 282344.2813 490123 392211.8438 839319.9375 772460.875 490353.4063 460029.5625 1223826.25 924813.25 1197057.125 1419779 1375256.125 1429742 1058623.25 453067.2188 301957.5 1001975.75 1112819.375 1055884.875 779066.4375 sn-glycero-3-Phosphoethanolamine 0 0 29784.57617 45145.30078 4337644.5 8691631 13099949 6305173 12844459 10101444 8231764.5 6629135 11388723 9987693 9226583 10234263 8678807 8507758 8453436 9337954 13112888 11944944 11750036 10009919 10739460 8961121 6661419.5 12949309 13129314 13076278 9921003 sn-glycerol-1-phosphate 0 0 0 0 2840057 1564104.25 1846030.5 753955.875 1005324.125 1176484.125 3681144.75 1652513.625 7357288.5 1498373.125 1069061.75 12231213 3570016.25 519664.0938 1170042.875 1090302.875 4918720.5 1119652 1224556.625 1178990.75 5573473 4264942.5 799111.125 4127347.5 4126604 4166140 2748960.5 Stachydrine 0 0 0 0 1620422.5 1582895.25 1315936.75 278329.125 758729.0625 802920.125 335475.125 406106.875 451565.0313 434892.75 485492.5 394804.0625 584370.625 257988.2813 240475.6563 247987.8906 290137.4063 361865.4688 275260 206009.875 348466.4688 724852.375 710076.0625 651682.0625 659465.75 600770.1875 646820.8125 Stachyose 0 8885.115234 9666.888672 16507.58789 375379 315141.7188 512311.5 295247.75 1724085 352870.5313 688105.75 750806.875 632275.125 221955.8438 234026.4688 355116.0625 226867.6875 442095.375 213998.3438 760163.0625 797846.625 632636.6875 716147.4375 656938.75 4034704.75 51435.74609 146923.3594 400858.0938 784591.4375 769437.5 669624.375 Stearoylcarnitine 0 22996.03125 21308.90625 18371.75977 953432.875 662769.5625 797609.9375 344100.2813 1749349 897588.875 781635.25 314312.625 605898.75 661874.8125 544137.9375 604142.125 657980.6875 641723.125 513467.0625 540511.9375 1268165.875 981381.6875 806084.625 1288477.375 599057.25 622676.625 868997.0625 0 740964.5625 745864.1875 807668.625 Succinyladenosine 0 0 0 0 294369.7188 174641.1094 820447.125 897594.75 1046748.063 593034.8125 448254.6875 223408.8906 260553.3281 306453.5313 520231.3125 538175.8125 291016.5625 240274.1563 363173.0625 319853.2813 529963.375 924939.9375 452100.375 647714.6875 475376.7188 207822.4531 120492.1484 604561.8125 632624.9375 675487.3125 546127.4375 Sucrose 17153.43555 50152.36328 60355.73047 78594.42188 450208.5 419848.25 718699.9375 369735.7813 810265.5 493817.25 630063.5625 957117.4375 854071.1875 561122.875 478550.6875 153707.9688 661369.375 521030.375 644395.8125 662412.4375 366136.5 695165.3125 794008.625 396980.0313 722643.3125 109954.1641 4132766.5 90821.27344 241115.4375 267579.375 581899.8125 Swainsonine 0 0 0 0 424399.0625 290407.5625 543169.5625 216784.7188 286523.125 108753.5781 242969.5938 168421.3594 158147.1875 166888.0313 256301.3594 268413.5 232340.9531 178866.5 572966.4375 460242.75 373160.9375 383457.6875 367221.3125 189127.1406 300617.8438 407639.9063 253459.2188 322954 313088.0625 258754.2031 291341.6563 Taurine 0 665353.125 814436.75 857528.1875 123090880 116148736 150400880 171857264 146226528 114759240 156095408 115121064 153548784 106488512 132792160 151301536 121831632 121357144 129597216 118326536 128612224 118069976 140571040 114154352 137773792 107423648 76392008 149556864 149912608 157119088 142519056 Tecostanine 23832.44336 31892.33984 36064.69141 33286.13281 71916.83594 50864.82813 53069.53125 35750.67969 137879.7344 67373.95313 46920.94531 35816.68359 64405.11719 49714.03125 155904.4063 153771.6875 87866.6875 72972.32031 90680.55469 151861.1094 76764.875 48325.79297 69597.875 109124.0156 96636.77344 99383.67188 195962.875 62226.41406 62297.8125 60811.5625 67569.86719 Temurin 0 0 0 0 0 34286.67969 125390.1094 84323.36719 263976.7188 86274.32813 27634.39063 75573.07031 0 36156.625 131106.5 0 0 40589.97656 128501.3594 133054.5156 80841.89063 65699.74219 151678.1094 369955.3438 205692.8594 19151.46875 61061.38281 98387.57031 79872.32031 97911.8125 106237.1875 Tetradecanoylcarnitine 0 32798.16016 37524.02734 34074.62109 4026864.75 2738767 3595376.75 1365024.375 9898717 3661861 2615607 1631081.5 1850925.625 2102337.25 1750292.125 2020286.625 2089800 1427039.625 1246307.125 1565953.125 3233321 2996477.25 2240296 4197365 2545372.25 3699362 1802215.75 0 2345012.25 2136501.75 2163715.75 Tetraethylammonium 36051.92578 121076.5078 114417.0391 120315.6016 129472.7734 67285.51563 235173.9375 52503.76953 410077.8438 116161.3047 313997.2188 164005.2969 151717.4688 100117.4688 266653.9063 142294.5781 154152.1719 80993.85938 730864.375 117519.6563 126820.2188 139294.4531 77675.92969 129332.7656 122536.9063 122848.75 330851 194667.4375 190747.7344 185623.4375 165331.9375 tetrahomocitrate 0 0 0 0 41017.87891 58856.07813 68454.67969 81893.4375 45402.02734 42713.91797 50720.60547 23922.77539 51826.90625 31945.70508 58069.96484 71811.28906 65490.05859 59954.48438 54319.15234 80295.94531 93611.28125 70433.00781 50709.67188 53902.05078 27008.48047 40231.80078 150463.625 110165.5234 90598.04688 92506.60156 56977.10156 TG(48:1) 0 55994.56641 71672.66406 53330.37109 383818.3438 348513.6563 403372.6563 140420.875 176746.4375 270926.6563 305492.1563 309512.3125 239456.2813 307247.1875 201325.0625 188628.2969 211484.2031 165424.0625 339000.25 180057.4063 266972.3438 159161.1875 179161.8281 439169 299500.0313 440973.1563 170818.2813 86732.16406 256744.5 216317.3125 170590.2344 TG(52:4) 0 25116.41602 49183.35938 20403.52734 393151.5 526078.0625 411896.0625 0 0 642229.4375 268754.7188 303157.9375 584238.0625 448807.75 101707.7578 0 355178.625 265276.0625 0 0 0 0 0 288252.75 225643.6406 210717.8594 0 0 243661.9063 98813.07031 0 TG(54:4) 0 57402.41016 111818.2578 69703.91406 431369.0938 531446.125 467213.7188 141331.6094 166319.7188 507106.2188 414659.9375 439999.375 546314.6875 389316 297768.875 187727.4688 488947.6563 278646.5313 299407.3438 142969.4063 193836.7344 191989.9531 278145.75 282800.5313 212535.1094 236936.5625 139322.9531 128741.3906 381235.6875 323123.9063 242278.125 Thiamin 0 0 0 0 267987.25 130917.125 859603.1875 434310.8438 512812.2813 284485.4375 229575.5469 197648.0156 129822.9609 234504.0625 470447.4063 160167.8594 161626.6875 125291.0391 523694.25 257865.2813 143027.2969 635725.9375 401439.7813 459066.1875 366188.4688 61510.79688 84218.84375 327988.625 317664.125 286708.2813 304889.25 Thiamin monophosphate 0 0 0 0 975172.125 1033347.563 1383226.625 615396.875 707998.125 607311.75 794045.5625 481933.4688 777796.0625 483865.125 803823.75 1149303.25 712089.9375 420506.8125 1405374 729052.125 1856327.875 919357.3125 1049300.625 390001.2188 994025.75 645220.0625 373913.25 366330.8125 875484.875 866885.0625 815217.4375 Thymine 12197.55762 43611.48438 87383.26563 101054.2969 1676149.125 1617150.75 2706244 5793789 2165690 1047318.813 904261.3125 1269993.875 751170.4375 564239.4375 844339.9375 1197815.25 814366.8125 800489.875 1416651 1166791 3006713 2055214.125 2239389.25 1839484.875 1789543.375 1377793.375 1387974.625 1922758.25 2034390.375 2026772.25 2494493.75 Tigloidine 0 22716.61328 23229.77539 19468.26172 78361.54688 77062.67188 120210.6094 30952.29688 119717.5859 81424.58594 57652.30469 57884.46484 78551.75781 56091.05859 56393.22266 67183.72656 112622.4844 94493.4375 67111.88281 175656.9531 88026.33594 34489.81641 28700.55664 85350.53125 60920.67188 86860.5625 229548.3281 0 70678.72656 64999.09375 78512.76563 Tiglylcarnitine 7996.394531 9142.047852 0 12175.90039 134577.7344 108773.8359 317158.9063 156523.9375 154096.3281 63397.60547 86331.78906 57784.08203 53285.30469 48090.91016 50103.13281 70548.00781 101777.9922 47926.91016 79714.97656 106251.5234 151277.7969 97849.72656 121732.2109 138342.8906 108214.9063 141078.0938 92511.25 124002.7266 121304.3906 94068.48438 90512.61719 trans-4-Hydroxycyclohexylaceticacid 6368.011719 0 0 6431.849609 138577.2656 112008.1328 172524.1719 90094.4375 102677.125 158084.7344 127688.2656 132833.5156 137526.6406 111332.0391 100451.7109 132315.9063 97360.6875 76564.45313 134498.7031 108394.7578 110266.4844 81078.63281 125303.2734 127000.25 62142.47266 79464.16406 45590.97656 109828.5859 118519.9922 117923.125 97925.07813 trans-Cinnamoyl beta-D-glucoside 0 0 0 0 147986.8125 1101413.5 322732.125 59744.02734 157329.4219 56268.91797 16176.53223 132194.3438 57906.47656 67895.125 163970.0938 106822.2422 352153.4375 81763.35938 209559.7969 509794.3438 65049.02734 92577.69531 169583.6875 85422.07031 58743.90625 48684.48047 636663.125 136264.6875 189154.4063 172420.3906 133987.5625 trans-Hexadec-2-enoylcarnitine 0 12968.94434 14726.96094 19932.18164 1485317.125 1136033.75 1476998 606831.4375 2869223.5 1412500.125 825706.8125 701323.1875 839248.75 1065732.25 759020.4375 968658.9375 884917.375 399359.375 560642.4375 376458.2813 975927.125 1375384 987056.3125 1437869.25 694806.75 2309877.25 805746 0 1013841.625 929542.5 1059007.625 Trimethylaminoacetone 4625.473633 17343.79883 18260.18555 18561.20117 36699.76953 16759.22656 35420.78906 17601.31641 143070.6094 28120.99219 47876.5625 23169.27734 66935.46094 31600.5332 114349.4531 78891.54688 63207.58984 25751.42773 83678.23438 77809.625 57795.91406 18537.875 46111.55469 65200.66797 44411.55859 33908.54297 59511.64844 41286.29297 46947.4375 44351.79297 37433.98828 UDP 0 0 0 0 198616.4688 244555.3906 330084.7813 231541.8906 229428.5313 322672.0938 461118.3438 291672.3438 324016.875 260045.3125 257572.2656 163327.3281 110656.8359 123663.8359 184459.6875 159434.7969 285276.2188 170494.2813 194124.1875 241445.5156 175660.3594 186089.5781 128888.9531 193076.2344 299271.8125 287989 212699.4375 UDP-D-galactose 0 0 0 0 6565520 7495845 10607580 7931929.5 8351195.5 9646259 14174056 9766168 10083097 8118846 8771654 5311944.5 3350909.75 3472978.5 5822452.5 4857207.5 8774736 5271390 6333315 7606594.5 5363358.5 4974403 3527049.75 5759623 10438360 10468659 6975682.5 UDP-glucuronate 0 0 0 0 607439.75 703071.875 1181925.5 706686.3125 1247924.375 601738.1875 955865.25 850298 739583.375 649595.4375 1116986.25 508631.0938 311379.8125 506806.0938 782685.8125 568533.75 1201427.5 869554.5625 1233968.625 981679.8125 1121390.5 532014.375 314627.8438 1182406.125 1738129.25 1566237.875 767672.75 UDP-N-acetyl-D-galactosamine 0 0 0 0 4964742.5 6993770.5 10478051 6856769 14695186 10675514 10000037 6605625.5 8074544.5 6798009.5 8223832.5 11032426 4570470.5 7200687 8936626 7773424.5 10295023 11291755 11051711 9139039 10979732 6219198 3778665.25 16545955 15304512 16066883 9415104 UMP 0 0 0 0 3966091.75 6644413 4302960 1857733.375 3865050.5 4010592 7982714 6832341.5 10403821 4847622.5 2051119.375 4043890 3336864 1222897 886191.75 1223571.125 4574144 927817.25 3022735.25 1918574.625 4217526 3777008.5 2848826.25 5537640 5498728 5985528 4392312 Uracil 19412.71875 101605.5703 108324.7188 109643.2813 18425160 8199225 15098562 11542803 11379954 13308357 15441998 9422145 11300846 9821857 20703996 23328746 20389672 12165725 17758892 20482566 12969989 18835368 21491634 10631024 6561643 6188807 5234724 17072280 14475573 13848176 15161622 Uridine 5537.911133 111980.9531 88672.375 104060.5703 3068191.5 9007839 16268700 11238564 22396086 8905958 4993846.5 4015416 1861849.75 3661935 10148142 11083148 4293835 6484590.5 16037560 15374873 15621646 12205823 10509211 13515457 31020666 6937770.5 5407390 8008451.5 9647947 9401729 11823723 Xanthine 0 850619.1875 877088.375 943995.25 42907548 39438560 56936112 55979096 54905680 36276316 35630436 34022472 32262504 29333604 58622132 48999704 54679680 38496828 57651552 55502632 36306020 62322956 58418384 41699544 40702320 20752698 27089648 36698660 43013000 44668524 45181752 Xanthosine 0 17590.25586 18767.23633 18560.43359 1657887.25 686633 2789247.75 1063567.375 2704458 2496796.5 654034.25 428332.125 422094 757668.1875 1962126.25 1146192.125 741820.0625 711956.6875 3062210.25 637307.375 1554824.75 1645971.125 1508712.75 2663700.25 1227708.625 1448511.25 857990.25 921847.9375 1444287 1453867.625 1412344 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID PC(16:0/9:0(CHO)) 4.263849993 649.4310847 0 LMGP20010008 PPTNNIINSOQWCE-WJOKGBTCSA-N 0 alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 16.28181205 272.0296914 0 0 0 0 alpha-oxo-1-carboxy-5,6-dihydrothiopyranpropanoate S-oxide 15.54137927 246.0203338 0 0 0 0 gamma-glutamyl-L-alaninol 12.83546451 204.1107236 0 0 0 0 gamma-thiomethyl glutamate 11.22933855 193.0409187 0 0 0 0 (-)-erythro-(2R,3R)-dihydroxybutylamide 7.403282264 119.058073 C11108 0 LTMJJNPVAMLQGV-UHFFFAOYSA-N 0 (24R,24'R)-Fucosterol epoxide 3.70805417 428.3647816 C03910 LMST01040151 XUBCLKHKJZCPFZ-UMKPQZCOSA-N 0 (3R)-hydroxy-N-acetyl-(L)-arginine 12.52944457 232.1170165 0 0 YBWBVAVHEWQYMK-GDVGLLTNSA-N 0 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 11.70724554 226.106516 C06486 0 0 HMDB12482 (Ac)2-L-Lys-D-Ala 11.00603126 301.1633977 C02487 0 GREPICCJTJBJKO-KCJUWKMLSA-N 0 (R)-2,3-Dihydroxy-3-methylpentanoate 9.549648311 148.0735154 C06007 0 PDGXJDXVGMHUIR-UJURSFKZSA-N HMDB12140 (S)-AMPA 13.08866741 186.0642989 C13672 0 UUDAMDVQRQNNHZ-YFKPBYRVSA-N 0 (S)-ATPA 13.30771961 228.1108906 C13733 0 PIXJURSCCVBKRF-LURJTMIESA-N 0 (S)-Malate 16.48496864 134.0216197 C00149 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB00156 (Z)-4-Hydroxyphenylacetaldehyde-oxime 5.519461178 151.0631899 C04353 0 TVXJJNJGTDWFLD-TWGQIWQCSA-N 0 (Z)-But-2-ene-1,2,3-tricarboxylate 13.16999824 205.0587272 C04225 0 NUZLRKBHOBPTQV-ARJAWSKDSA-N HMDB06357 [FA (16:2)] N-hexadecyl-ethanolamine 5.966019821 299.2820686 C16512 LMFA08040013 HXYVTAGFYLMHSO-UHFFFAOYSA-N HMDB02100 [FA (6:0)] O-hexanoyl-R-carnitine 5.025223123 259.1780825 0 LMFA07070001 VVPRQWTYSNDTEA-LLVKDONJSA-N HMDB00756 [FA amino(14:0)] 2-amino-tetradecanoic acid 4.198493586 243.2194762 0 LMFA01100007 BVXKPGXJOLWHFI-UHFFFAOYSA-N 0 [FA amino(9:0)] 3R-aminononanoic acid 5.736691944 173.1415769 0 LMFA01100019 JSJXIPXCQNHXJA-MRVPVSSYSA-N 0 [FA hydroxy(10:0)] N-(3S-hydroxydecanoyl)-L-serine 9.280845676 275.1731833 0 LMFA00000002 NDDJIMSGSZNACM-QWRGUYRKSA-N 0 [FA hydroxy(20:4)] 5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid 4.578554579 334.2139729 C05949 LMFA03020024 SJVWVCVZWMJXOK-NOJHDUNKSA-N HMDB04234 [FA oxo(8:0)] 3-oxo-octanoic acid 10.86659672 175.1207346 0 LMFA01060017 FWNRRWJFOZIGQZ-UHFFFAOYSA-N HMDB10721 [FA trihydroxy(20:4)] 5S,12R,20-trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid 4.728605525 352.2245076 C04853 LMFA03020018 PTJFJXLGRSTECQ-PSPARDEHSA-N 0 [Fv Trihydroxy,trimethy] 2',4',4''-Trihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']dihydrochalcone 8.968948453 356.1623279 0 LMPK12120497 XEMFSBOBBNFLGA-OAHLLOKOSA-N 0 [LysoPC(14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 4.716882226 467.3007783 C04230 LMGP01050012 VXUOFDJKYGDUJI-OAQYLSRUSA-N HMDB10379 [LysoPC(14:1)] 1-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine 4.745012354 465.2851898 C04230 LMGP01050014 JXGLGTFMAQOJBB-HEDKFQSOSA-N HMDB10380 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.665195129 481.3528218 C13903 LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N 0 [PC acety] 1-acetyl-sn-glycero-3-phosphocholine 10.24378788 299.1132156 0 LMGP01050044 RYCNUMLMNKHWPZ-UHFFFAOYSA-N 0 [PC(22:6)] 4.474034555 567.3318664 0 LMGP01050055 LSOWKZULVQWMLY-BUHCESQUSA-N 0 [SP amino(18:0/2:0)] 2S-aminooctadecane-1,3R-diol 7.441917209 301.2977659 0 LMSP01080055 OTKJDMGTUTTYMP-ROUUACIJSA-N 0 [SP] Sphing-4-enine 7.26867396 299.2820897 C00319 LMSP01010001 WWUZIQQURGPMPG-KRWOKUGFSA-N HMDB00252 1,6-diaminohexane 14.4681469 116.1312782 0 0 NAQMVNRVTILPCV-UHFFFAOYSA-N 0 12-Hydroxy-12-octadecanoylcarnitine 4.670464252 443.3601162 0 0 0 HMDB13154 17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate 3.504411526 360.2656031 C15331 0 OIHORBOMFNFQBP-CMMFVDGISA-N 0 1-butanesulfonate 9.156457193 138.0349257 0 0 QDHFHIQKOVNCNC-UHFFFAOYSA-M 0 1-Deoxy-D-altro-heptulose 7-phosphate 15.22384994 274.0456586 C04359 0 QIIZYFWCULOBMW-UHFFFAOYSA-N 0 2-(beta-D-Glucosyl)-sn-glycerol 12.99201955 254.100506 C11546 0 AQTKXCPRNZDOJU-SYHAXYEDSA-N 0 2,3-dioctanoylglyceramide 4.998242878 357.2509977 0 0 0 0 2,7-Anhydro-alpha-N-acetylneuraminic acid 13.02474086 291.0957156 C04521 0 NCMJSVDTRDLWJE-GSQQXRCOSA-N 0 21:1(7Z) 7.359681765 341.329017 0 LMFA01030909 OCABBSNESRDYKI-PFONDFGASA-N 0 2-Amino-9,10-epoxy-8-oxodecanoic acid 11.77513841 215.1157327 C12027 LMFA01060176 PFDHVDFPTKSEKN-JAVCKPHESA-N 0 2-Aminobenzenesulfonate 8.320698239 190.0413064 C06333 0 ZMCHBSMFKQYNKA-UHFFFAOYSA-N 0 2-Hexenoylcarnitine 9.403334872 257.1624261 0 0 0 HMDB13161 2-Hydroxyethylphosphonate 13.06829487 126.0082955 C06451 0 SEHJHHHUIGULEI-UHFFFAOYSA-N 0 2-Hydroxylauroylcarnitine 4.992247321 359.2666632 0 0 0 HMDB13164 2-Hydroxymyristoylcarnitine 4.922952139 387.2979305 0 0 0 HMDB13166 2-Methylbutyroylcarnitine 7.491019709 245.1625569 0 0 IHCPDBBYTYJYIL-UHFFFAOYSA-N HMDB00378 2-Methylcholine 18.39300506 117.1152244 C02224 0 JPKKMFOXWKNEEN-UHFFFAOYSA-N 0 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinone 4.435441192 786.5941109 0 0 0 0 2'-O-Methyladenosine 14.99473561 281.1121944 C04779 0 FPUGCISOLXNPPC-UHFFFAOYSA-N HMDB04326 3-(2,3-Dihydroxyphenyl)propanoate 8.350269239 199.0844654 C04044 0 QZDSXQJWBGMRLU-UHFFFAOYSA-N 0 3,4-Dehydrothiomorpholine-3-carboxylate 7.575154622 145.0196174 C04445 0 HRXJCQXGAHSUJC-UHFFFAOYSA-N 0 3',5'-Cyclic AMP 9.252329333 329.0528101 C00575 0 IVOMOUWHDPKRLL-KQYNXXCUSA-N HMDB00058 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate 11.14476147 220.1060759 0 0 0 0 3-acetamidopropanal 7.570123245 115.0631812 0 0 ARJPPNFIEQKVBB-UHFFFAOYSA-N HMDB12880 3-Aminobenzenesulfonate 5.838713179 173.0146084 C06334 0 ZAJAQTYSTDTMCU-UHFFFAOYSA-N 0 3-Butynoate 10.31073047 84.0210681 C06144 0 KKAHGSQLSTUDAV-UHFFFAOYSA-N 0 3'-CMP 15.23717771 323.0519995 C05822 0 UOOOPKANIPLQPU-XVFCMESISA-N 0 3-Dehydroquinate 11.03836417 190.0479383 C00944 0 WVMWZWGZRAXUBK-SYTVJDICSA-N HMDB12710 3-deoxy-D-galactose 12.24378958 166.084221 0 0 RUIACMUVCHMOMF-HSUXUTPPSA-N 0 3-Hydroxy-11Z-octadecenoylcarnitine 4.679411825 441.3450939 0 0 0 HMDB13339 3-Hydroxy-5, 8-tetradecadiencarnitine 4.972489312 383.2665598 0 0 0 HMDB13332 3-Hydroxy-9-hexadecenoylcarnitine 4.710198951 413.3136479 0 0 0 HMDB13333 3-Hydroxy-cis-5-tetradecenoylcarnitine 4.950011299 385.2823979 0 0 0 HMDB13330 3-Hydroxyhexadecanoylcarnitine 4.760395715 415.3291404 0 0 0 HMDB13336 3-Hydroxyhexobarbital 7.411103346 252.1113494 C03068 0 CQIGOIONTHSZEA-UHFFFAOYSA-N 0 3-Hydroxykynurenamine 13.39866557 197.1164576 C05636 0 ODOPEICAGBYCFH-UHFFFAOYSA-N 0 3-Ketosphingosine 5.934652694 297.2664435 C06121 LMSP01010002 VWTPJNGTEYZXFV-ZWKQNVPVSA-N 0 3-Methylglutarylcarnitine 11.70603144 289.1523733 0 0 HFCPFJNSBPQJDP-UHFFFAOYSA-N HMDB00552 3-Methylguanine 12.18391473 165.0650251 C02230 0 XHBSBNYEHDQRCP-UHFFFAOYSA-N HMDB01566 3-nitro-2-butanol 6.207919804 119.0580344 0 0 OJVOGABFNZDOOZ-UHFFFAOYSA-N 0 3-Phospho-D-glycerate 17.50628739 185.9930722 C00197 0 OSJPPGNTCRNQQC-UWTATZPHSA-N HMDB00807 3-Ureidopropionate 11.92860842 132.0533884 C02642 0 JSJWCHRYRHKBBW-UHFFFAOYSA-N HMDB00026 4-(Trimethylammonio)but-2-enoate 10.10679808 143.0944787 C04114 0 GUYHPGUANSLONG-SNAWJCMRSA-N 0 4-Aminobenzenesulfonate 5.278552877 173.0146167 C06335 0 HVBSAKJJOYLTQU-UHFFFAOYSA-N 0 4-Aminobutanoate 15.1059586 103.0632492 C00334 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N HMDB00112 4-coumaroyl-3-hydroxyagmatine 14.28274259 314.1350217 0 0 0 0 4-Guanidinobutanoate 14.66378488 145.0851884 C01035 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB03464 4-Imidazolone-5-propanoate 11.05580065 156.0534108 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB01014 4-Nitroaniline 8.957378256 138.0428118 C02126 0 TYMLOMAKGOJONV-UHFFFAOYSA-N 0 4-Trimethylammoniobutanoate 12.69878737 145.1101201 C01181 0 JHPNVNIEXXLNTR-UHFFFAOYSA-O HMDB01161 5,6-Dihydrothymine 14.39277162 128.0583687 C00906 0 NBAKTGXDIBVZOO-UHFFFAOYSA-N HMDB00079 5-Acetamidopentanoate 12.22599151 159.0894882 C03087 0 TZZSWAXSIGWXOS-UHFFFAOYSA-N HMDB12175 5-Aminolevulinate 14.08403379 131.0585969 C00430 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N HMDB01149 5'-Butyrylphosphouridine 14.45496028 411.1050655 C06436 0 LMOXEPLBUSTKOV-FAQVLOEFSA-N 0 5'-Dehydroadenosine 10.02740917 265.0813363 C11500 0 CWNMDMYGRVHXDR-KQYNXXCUSA-N 0 5'-deoxyuridine 10.12732501 245.1011327 0 0 WUBAOANSQGKRHF-UHFFFAOYSA-N 0 5-hydroxyindole thiazolidine carboxylate 8.947918559 278.0727295 0 0 0 0 5-Hydroxyindoleacetate 13.62968428 191.0582996 C05635 0 DUUGKQCEGZLZNO-UHFFFAOYSA-N HMDB00763 5-Methyl-2'-deoxycytidine 8.91484361 241.1059925 C03592 0 LUCHPKXVUGJYGU-XLPZGREQSA-N HMDB02224 5'-Methylthioadenosine 6.110239077 297.0892222 C00170 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N HMDB01173 5-Methylthio-D-ribose 9.457807449 180.0456573 C03089 0 OLVVOVIFTBSBBH-KVTDHHQDSA-N HMDB01087 5'-methylthioformycin 7.385656317 297.0891832 0 0 MKHSXTZLSSHHQZ-KYWMRQPGSA-N 0 5-Oxo-1,2-campholide 7.672634857 182.094128 C02952 LMPR0102120042 UDJVKSCOEHSXBZ-UHFFFAOYSA-N 0 5-Oxoproline 10.15934245 129.0427045 C01879 0 ODHCTXKNWHHXJC-VKHMYHEASA-N HMDB00267 6-Acetamido-2-oxohexanoate 7.754944449 187.084562 C05548 0 NGCXIFFZXAZRAF-UHFFFAOYSA-N HMDB12150 6-Acetamido-3-aminohexanoate 12.23398585 188.1160536 C03846 0 MBZWIPOSTWTKSV-UHFFFAOYSA-N 0 6-Amino-2-oxohexanoate 14.79534702 145.0738248 C03239 0 GWENQMVPLJAMAE-UHFFFAOYSA-N HMDB12151 6-Hydroxyl-1,6-dihydropurine ribonucleoside 15.00814446 270.0963521 C04583 0 WGRXVKRHIMUTPD-AFPKLJJXSA-N 0 6-methyltetrahydropterin 9.877093697 181.0963262 0 0 HWOZEJJVUCALGB-UHFFFAOYSA-N HMDB02249 7-Methylguanine 9.298061467 165.0650309 C02242 0 FZWGECJQACGGTI-UHFFFAOYSA-N HMDB00897 8-Amino-7-oxononanoate 10.96630711 187.120856 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N 0 8-keto-7-aminoperlagonate 4.996887683 185.1052475 0 0 SPEOMSNDOPIARV-UHFFFAOYSA-N 0 9-mercaptodethiobiotin 8.380037486 246.1035864 0 0 ZARFDBYKHCOTRH-SFYZADRCSA-N 0 9S,11R,15S-trihydroxy-17-phenyl-18,19,20-trinor-5Z,13E-prostadienamide 8.759011078 409.2239137 0 LMFA03010123 RAGQWYIPCPFTJC-KDACTHKWSA-N 0 a Cysteine adduct 15.62410636 191.0252731 0 0 0 0 Adenine 9.068562579 135.0543836 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 Adenosine 8.544490899 267.0964648 C00212 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050 ADP 15.17958448 427.0299854 C00008 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N HMDB01341 ADP-D-glycero-D-manno-heptose 15.34276664 619.0933678 C06397 0 KMSFWBYFWSKGGR-RXUBOFIYSA-N 0 ADP-ribose 14.86519819 559.0720882 C00301 0 SRNWOUGRCWSEMX-KEOHHSTQSA-N HMDB01178 ADPribose 2'-phosphate 19.18204918 639.038663 C03246 0 ICNHOLCERMYLRZ-KEOHHSTQSA-N HMDB06336 A-Ketoglutaricacidoxime 8.115053177 161.0325849 0 0 RSXBEVMDACDZRB-ZZXKWVIFSA-N HMDB02467 Ala-Asn-Asp-Cys 15.22911549 467.1311749 0 0 0 0 Alliin 8.718014272 177.0458972 C08265 0 XUHLIQGRKRUKPH-ITZCMCNPSA-N 0 Allysine 12.78665913 145.0735714 C01475 0 GFXYTQPNNXGICT-UHFFFAOYSA-N HMDB01263 alpha,alpha'-Trehalose 6-mycolate 3.493307478 818.577007 C04218 LMFA01160001 DIYJLQPZULMTGY-HNBCZZSGSA-N 0 alpha-Ribazole 7.813871274 278.1269696 C05775 0 HLRUKOJSWOKCPP-SYQHCUMBSA-N HMDB11112 AMP 13.39416232 347.0632795 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 Anhydrotetracycline 15.3060958 426.1432675 C02811 0 CXCVEERYMJZMMM-DOCRCCHOSA-N 0 Arecoline 11.36414755 172.1211775 C10129 0 HJJPJSXJAXAIPN-UHFFFAOYSA-N 0 Arg-OEt 21.42898973 202.1429198 C01404 0 AKGWUHIOEVNNPC-LURJTMIESA-N 0 Ascorbate 14.59794632 176.0321842 C00072 0 CIWBSHSKHKDKBQ-JLAZNSOCSA-N HMDB00044 Asp-Cys-Cys-Ser 16.937931 426.0884264 0 0 0 0 benzenesulfonate 7.4002247 175.0302714 D00759 0 SRSXLGNVWSONIS-UHFFFAOYSA-M 0 beta-Alanopine 11.00513725 159.0531205 C02207 0 OAWHMSFCLIYBHE-SCSAIBSYSA-N 0 beta-Alanyl-L-arginine 16.22514199 245.1487367 C05340 0 DLRGFJGVZXSSTP-LURJTMIESA-N 0 beta-Alanyl-L-lysine 16.23174993 217.1426394 C05341 0 PLDCWKCPEXNWJH-ZETCQYMHSA-N 0 Betaine 10.75867424 117.0788303 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 Betaine aldehyde 10.21133485 101.0839131 C00576 0 SXKNCCSPZDCRFD-UHFFFAOYSA-N HMDB01252 Boc-Asn 7.517356346 232.1057583 C01410 0 FYYSQDHBALBGHX-YFKPBYRVSA-N 0 Butenylcarnitine 8.878425768 229.1315416 0 0 0 HMDB13126 butyrylcholine 7.401065047 173.1415544 0 0 YRIBGSCJIMXMPJ-UHFFFAOYSA-N HMDB13223 Calophyllolide 7.388188887 433.1877979 C09158 LMPK12100001 PMBLOLOJQZPEND-GIDUJCDVSA-N 0 Caproylcholine 7.985283868 201.1727624 0 0 0 HMDB13224 Carnosine 15.28009542 226.1065801 C00386 0 CQOVPNPJLQNMDC-ZETCQYMHSA-N HMDB00033 Cassine 7.301173015 297.2663753 C10136 0 QPRMGHKASRLPJP-FGTMMUONSA-N 0 CDP-choline 14.91987089 488.1070424 C00307 0 RZZPDXZPRHQOCG-OJAKKHQRSA-N HMDB01413 CDP-ethanolamine 16.1095747 446.0608262 C00570 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N HMDB01564 Cetraxate benzyl ester 8.860190189 395.2087 C03256 0 LPWHBGUXJFSETQ-XUTJKUGGSA-N 0 Choline 21.212005 103.0995856 C00114 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N HMDB00097 Choline phosphate 14.34230471 183.0659898 C00588 0 YHHSONZFOIEMCP-UHFFFAOYSA-O HMDB01565 Choline sulfate 11.04659583 183.0566951 C00919 0 WXCQAWGXWVRCGP-UHFFFAOYSA-N 0 cis-(homo)3aconitate 10.29658958 233.0893098 0 0 NGULBISQWGMRGK-WAYWQWQTSA-K 0 cis-4-Hydroxycyclohexylaceticacid 13.38149841 175.1208593 0 0 ALTAAUJNHYWOGS-UHFFFAOYSA-N HMDB00451 Citrate 18.93452531 192.0272094 C00158 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB00094 CMP 15.75843674 323.0521576 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 CMP-N-acetylneuraminate 15.24161773 614.1480131 C00128 0 TXCIAUNLDRJGJZ-BILDWYJOSA-N HMDB01176 CMP-N-glycoloylneuraminate 16.06289027 630.1428149 C03691 0 HOEWKBQADMRCLO-UIUGZIMDSA-N HMDB12206 Coformycin 14.6241816 284.1118944 C01677 0 YOOVTUPUBVHMPG-LODYRLCVSA-N 0 Cordycepin 13.15553221 273.0842329 C08431 0 OFEZSBMBBKLLBJ-BAJZRUMYSA-N 0 CPD0-1656 13.25571744 193.0589306 0 0 0 0 Creatine 14.23984899 131.069318 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064 Creatinine 9.331577555 113.0588232 C00791 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562 Cystathionineketimine 7.777123439 203.0248914 0 0 XJUQJVUYGRTQGI-SCSAIBSYSA-N HMDB02015 Cytidine 11.53882671 243.0852668 C00475 0 UHDGCWIWMRVCDJ-XVFCMESISA-N HMDB00089 D-Alanyl-D-alanine 10.88340507 160.0849083 C00993 0 DEFJQIDDEAULHB-SYPWQXSBSA-N HMDB03459 Daminozide 7.415854022 160.0845621 C10996 0 NOQGZXFMHARMLW-UHFFFAOYSA-N 0 D-Aspartate 14.92051876 133.0376041 C00402 0 CKLJMWTZIZZHCS-UWTATZPHSA-N HMDB06483 Deoxycytidine 9.971033872 227.0903791 C00881 0 CKTSBUTUHBMZGZ-SHYZEUOFSA-N HMDB00014 Deoxyinosine 9.099321878 252.0861784 C05512 0 VGONTNSXDCQUGY-RRKCRQDMSA-N HMDB00071 D-Erythrose 4-phosphate 12.70903865 200.0087393 C00279 0 NGHMDNPXVRFFGS-UHFFFAOYSA-N HMDB01321 Dethiobiotin 7.393832843 214.1315755 C01909 0 AUTOLBMXDDTRRT-UHFFFAOYSA-N HMDB03581 DG(32:0) 5.478429206 585.5326763 0 0 0 0 DG(34:2) 3.697717722 609.5320596 0 LMGL02010021 CNWDFRHWESXPEY-QODZUMENSA-N 0 DG(36:2) 3.70640262 637.5629968 C00165 LMGL02010049 AFSHUZFNMVJNKX-LLWMBOQKSA-N HMDB07218 DG(38:5) 3.667193892 659.5471332 0 0 JUFRUXYUYTWCEP-QISYXKOFSA-N 0 D-Glucose 17.06147483 180.0635806 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 D-Glucose 6-phosphate 16.17223854 260.0299269 C00092 0 NBSCHQHZLSJFNQ-GASJEMHNSA-N HMDB01401 D-Glutamine 11.9745979 146.069005 C00819 0 ZDXPYRJPNDTMRX-GSVOUGTGSA-N HMDB03423 Diethanolamine 19.9959292 105.0789015 C06772 0 ZBCBWPMODOFKDW-UHFFFAOYSA-N HMDB04437 Dihydrobiopterin 12.05551259 239.1015628 C00268 0 ZHQJVZLJDXWFFX-RPDRRWSUSA-N HMDB02215 Dihydroclavaminic acid 10.48304885 200.079625 C06659 0 BONQGFBLZGPXMG-PIYBLCFFSA-N 0 dihydrothymidine 15.06806613 244.1058377 0 0 FEYHMSUYKIMUAL-UHFFFAOYSA-N 0 Dihydrozeatin riboside monophosphate 14.75869071 433.1362806 C16445 0 PHZVBJISZSHIRV-YXYADJKSSA-N 0 dimethylsulfonio-2-hydroxybutyrate 13.14347399 164.0509689 0 0 BEBZGOSIJCIAKQ-UHFFFAOYSA-N 0 di-n-Undecylamine 7.407169088 325.3703849 0 0 0 0 D-Lysine 20.89441424 146.105386 C00739 0 KDXKERNSBIXSRK-RXMQYKEDSA-N HMDB03405 D-Mannose 14.22226821 180.0635503 C00159 0 WQZGKKKJIJFFOK-QTVWNMPRSA-N HMDB00169 D-Mycinose 9.259412901 209.1262539 C11913 0 SXWBIRCAXZNEGK-RTRLPJTCSA-N 0 D-myo-Inositol 1,2-cyclic phosphate 16.0849535 242.0190175 C04299 0 SXHMVNXROAUURW-FTYOSCRSSA-N HMDB01125 Dodecanoylcarnitine 4.785781515 343.2718516 0 0 FUJLYHJROOYKRA-QGZVFWFLSA-N HMDB02250 Dopamine 7.475564144 153.0788417 C03758 0 VYFYYTLLBUKUHU-UHFFFAOYSA-N HMDB00073 D-Phenylalanine 11.1756828 165.0789968 C02265 0 COLNVLDHVKWLRT-MRVPVSSYSA-N 0 D-Ribose 5-phosphate 15.68925799 230.0193304 C00117 0 KTVPXOYAKDPRHY-SOOFDHNKSA-N HMDB01548 D-Sorbitol 13.73269388 218.0557831 C00794 0 FBPFZTCFMRRESA-JGWLITMVSA-N HMDB00247 Ectoine 12.48143989 142.0741566 C06231 0 WQXNXVUDBPYKBA-YFKPBYRVSA-N 0 Epsilon-(gamma-Glutamyl)-lysine 16.54682761 275.1484895 0 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N HMDB03869 Ergothioneine 14.56553503 229.0882997 C05570 0 SSISHJJTAXXQAX-ZETCQYMHSA-O HMDB03045 Ethanolamine phosphate 15.48629368 141.0192369 C00346 0 SUHOOTKUPISOBE-UHFFFAOYSA-N HMDB00224 FA (14:2) tetradecadienal 4.208135076 208.1825565 0 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N 0 FA amino(18:0) 5.50435942 299.2820916 0 LMFA01100008 YUQFYQHUZOPVPH-UHFFFAOYSA-N 0 FA hydroxy(6:0) 9.047266735 149.1051052 0 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N HMDB01624 FA methyl(15:0) tridecanedioic acid 8.362745301 275.2091451 0 LMFA01170015 BNDKRNYIWRVFJZ-UHFFFAOYSA-N 0 FA oxo(9:0) oxo-nonanoic acid 7.667810169 189.1364637 0 LMFA01060022 SHDOPXQMNJDYDK-UHFFFAOYSA-N 0 FAD 11.06213852 785.1578805 C00016 0 VWWQXMAJTJZDQX-UYBVJOGSSA-N HMDB01248 formycin A 12.55608325 269.1122587 0 0 SIVHFRZJFCASNV-JPWDWCJRSA-N 0 Fulvine 13.49728046 331.1389761 C10304 0 PSUFRPOAICRSTC-ZLGRWFNRSA-N 0 Furfural 13.40116321 96.021394 C14279 0 HYBBIBNJHNGZAN-UHFFFAOYSA-N 0 gamma-Glutamyl-gamma-aminobutyraldehyde 11.34944079 216.1109087 C15700 0 JZNLEPLZUABCSQ-ZETCQYMHSA-N 0 gamma-Glutamyl-Se-methylselenocysteine 16.26783107 312.0218626 C05695 0 IEFQLTYCECVOLL-UHFFFAOYSA-N HMDB10716 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.58469431 321.0997348 C04544 0 HKBNQXMLSMKLJV-BQBZGAKWSA-N 0 GDP-L-fucose 17.90279885 589.0828854 C00325 0 LQEBEXMHBLQMDB-JGQUBWHWSA-N HMDB01095 GDP-mannose 18.53930468 605.0776863 C00096 0 MVMSCBBUIHUTGJ-GDJBGNAASA-N HMDB01163 Gibberellin A20 4.855562928 349.188502 C02035 LMPR0104170004 OXFPYCSNYOFUCH-KQBHUUJHSA-N 0 Glu-Glu 16.95138508 276.0962265 C01425 0 KOSRFJWDECSPRO-WDSKDSINSA-N 0 glutamyl-beta-ketophosphonate-adenosine 14.66450738 496.1085139 0 0 0 0 Glutarylcarnitine 12.29075683 275.136691 0 0 0 HMDB13130 Glutathione 14.12124535 307.0840417 C00051 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125 Glutathione disulfide 17.3942084 612.1524588 C00127 0 YPZRWBKMTBYPTK-BJDJZHNGSA-N HMDB03337 Glycerophosphoglycerol 12.59524548 246.050522 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0 GMP 16.75789083 363.0583317 C00144 0 RQFCJASXJCIDSX-UUOKFMHZSA-N HMDB01397 Guanidinoacetate 15.54086436 117.0537659 C00581 0 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128 Guanosine 12.27476511 283.0919673 C00387 0 NYHBQMYGNKIUIF-UUOKFMHZSA-N HMDB00133 Heptanoylcarnitine 7.392395306 273.1938038 0 0 0 HMDB13238 Hercynine 11.60042225 197.1164849 C05575 0 GPPYTCRVKHULJH-QMMMGPOBSA-O 0 Hexanoylcarnitine 7.407905722 259.1780543 0 0 VVPRQWTYSNDTEA-UHFFFAOYSA-N HMDB00705 Homoarginine 22.66288501 188.1273128 C01924 0 QUOGESRFPZDMMT-YFKPBYRVSA-N HMDB00670 Homocarnosine 13.66416138 240.1220742 C00884 0 CCLQKVKJOGVQLU-QMMMGPOBSA-N HMDB00745 Homogentisate 9.107605203 168.0423877 C00544 0 IGMNYECMUMZDDF-UHFFFAOYSA-N HMDB00130 Homostachydrine 9.342190922 157.1101968 C08283 0 XULZWQRXYTVUTE-ZETCQYMHSA-N 0 Hydroxybutyrylcarnitine 10.59204175 247.1416889 0 0 0 HMDB13127 Hydroxyhexanoycarnitine 8.372873138 275.1730923 0 0 0 HMDB13131 Hypotaurine 14.74713608 109.0197807 C00519 0 VVIUBCNYACGLLV-UHFFFAOYSA-N HMDB00965 Hypoxanthine 9.864293257 136.0383465 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157 Ile-Ala-Lys 12.20287311 330.2268219 0 0 0 0 IMP 15.36591611 348.0473316 C00130 0 GRSZFWQUAKGDAV-KQYNXXCUSA-N HMDB00175 Indole 9.652918954 117.0576907 C00463 0 SIKJAQJRHWYJAI-UHFFFAOYSA-N HMDB00738 indole-3-acetyl-glutamine 9.75487086 303.1228131 0 0 DVJIJAYHBZALOJ-UHFFFAOYSA-M HMDB13240 Indole-3-acetyl-myo-inositol 9.536639368 354.1422915 C03868 0 XUACNUJFOIKYPQ-HUSLANRSSA-N 0 Indoleamine 5.996760941 132.0686379 C01819 0 TXQAZWIBPGKHOX-UHFFFAOYSA-N 0 Inosine 10.53737179 268.0808445 C00294 0 UGQMRVRMYYASKQ-KQYNXXCUSA-N HMDB00195 Isonicotineamide 6.139558041 122.0478699 C02421 0 VFQXVTODMYMSMJ-UHFFFAOYSA-N 0 Isovalerylcarnitine 6.203192956 245.1625404 0 0 IGQBPDJNUXPEMT-UHFFFAOYSA-N HMDB00688 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d42:2) 7.396203726 1243.775321 0 LMSP0601DH07 QWCSDQFLGUUBGR-JGBAUEEBSA-N 0 L-2-Amino-6-oxoheptanedioate 9.45849994 189.063727 C03871 0 UKCSFKLWNHUBDY-BYPYZUCNSA-N 0 L-2-Aminoadipate 14.74530935 161.0689305 C00956 LMFA01170098 OYIFNHCXNCRBQI-BYPYZUCNSA-N HMDB00510 L-3-Amino-isobutanoate 13.21889439 103.0632356 C03284 LMFA01100050 QCHPKSFMDHPSNR-VKHMYHEASA-N HMDB02166 LacCer(d18:0/14:0) 3.781827001 835.6041742 0 LMSP0501AB13 GZAFGNYWSXADAF-RQKHNWCTSA-N 0 Lactose 15.74179798 364.0977472 C00243 0 GUBGYTABKSRVRQ-XLOQQCSPSA-N HMDB00186 L-Alanine 14.48295701 89.04769117 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 L-Arginine 24.35434336 174.1116044 C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB00517 L-Asparagine 15.09214843 132.0535971 C00152 0 DCXYFEDJOCDNAF-REOHCLBHSA-N HMDB00168 L-Aspartate 4-semialdehyde 9.970247057 117.0427085 C00441 0 HOSWPDPVFBCLSY-VKHMYHEASA-N HMDB12249 L-Carnitine 12.68982775 161.1050085 C00487 0 PHIQHXFUZVPYII-UHFFFAOYSA-O HMDB00062 L-Citrulline 15.59843073 175.0956878 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 L-Glutamine 14.76980063 146.069006 C00064 0 ZDXPYRJPNDTMRX-VKHMYHEASA-N HMDB00641 L-Histidine 14.33333232 155.069408 C00135 0 HNDVDQJCIGZPNO-YFKPBYRVSA-N HMDB00177 L-Homocitrulline 14.7399547 189.1113679 C02427 0 XIGSAGMEBXLVJJ-YFKPBYRVSA-N HMDB00679 Linamarin 12.80619467 247.1055346 C01594 0 QLTCHMYAEJEXBT-ZEBDFXRSSA-N 0 Lipoxin C4 7.990222243 320.649481 0 LMFA03040004 CYCIJLWHNZKKBC-MTFYIJSJSA-N 0 L-isoleucyl-L-proline 7.380905771 228.1474753 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB11174 L-Kynurenine 10.30914317 208.0846164 C00328 0 YGPSJZOEDVAXAB-QMMMGPOBSA-N HMDB00684 L-Leucine 10.26703639 131.0946891 C00123 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687 L-Lysine 22.85188529 146.1056713 C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB00182 L-Methionine 11.11284218 149.0509589 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 L-Methionine S-oxide 13.04582351 165.0460263 C02989 0 QEFRNWWLZKMPFJ-YGVKFDHGSA-N HMDB02005 L-N2-(2-Carboxyethyl)arginine 13.55201994 246.1327682 C06655 0 OHWCFZJEIHZWMN-UHFFFAOYSA-N 0 Loganate 8.026912645 376.1376044 C01512 0 JNNGEAWILNVFFD-CDJYTOATSA-N 0 L-Ornithine 22.03651555 132.0897654 C00077 0 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB00214 Lotaustralin 12.45176497 261.1209292 C08334 0 WEWBWVMTOYUPHH-QHAQEBJBSA-N 0 L-Phenylalanine 9.642624537 165.0788892 C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159 L-Pipecolate 11.87225915 129.0788948 C00408 0 HXEACLLIILLPRG-YFKPBYRVSA-N HMDB00716 L-Proline 12.33206414 115.0632165 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 L-Rhamnulose 11.73386761 164.0686698 C00861 0 QZNPNKJXABGCRC-FUTKDDECSA-N HMDB10207 L-Serine 15.62283583 105.0426534 C00065 0 MTCFGRXMJLQNBG-REOHCLBHSA-N HMDB00187 L-Threonine 14.25924393 119.0583399 C00188 0 AYFVYJQAPQTCCC-GBXIJSLDSA-N HMDB00167 L-Tryptophan 11.22638388 204.0901463 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 L-Tyrosine 12.73445155 181.0740694 C00082 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158 L-Valine 12.04368234 117.0788732 C00183 0 KZSNJWFQEVHDMF-BYPYZUCNSA-N HMDB00883 LysoPC(16:0) 4.633763418 495.3321541 C04230 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N HMDB10382 LysoPC(16:1(9Z)) 4.657867169 493.3165886 C04230 LMGP01050022 LFUDDCMNKWEORN-ZXEGGCGDSA-N HMDB10383 LysoPC(18:0) 4.559874455 523.3634324 C04230 LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N HMDB10384 LysoPC(18:1) 4.554711307 521.3476147 0 LMGP01050106 HEEMBWYZIJABCR-ZXAYODBVSA-N 0 LysoPC(20:4) 4.555423419 543.3322521 C04230 LMGP01050048 LAXQYRRMGGEGOH-JXRLJXCWSA-N HMDB10395 LysoPC(O-16:1) 4.573575223 479.3372949 0 LMGP01060029 PLQWZMJRHVARFU-NFPSEPLVSA-N 0 LysoPE(16:0) 4.634339757 453.286206 0 0 CKPBBEOJHAPPBT-HXUWFJFHSA-N HMDB11473 LysoPE(18:0) 4.630805731 481.3164315 0 0 KIHAGWUUUHJRMS-JOCHJYFZSA-N HMDB11129 LysoPE(18:1) 4.58780419 479.3016639 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N 0 LysoPE(20:0) 4.601573145 509.3476412 0 LMGP02050012 HEQMDGOBDIGJOC-XMMPIXPASA-N HMDB11511 LysoPE(20:4) 4.512219334 501.2860823 0 0 YWOCITMXHHTBAW-XSQXPFHXSA-N HMDB11487 Mannitol 13.62001414 182.0792079 C00392 0 FBPFZTCFMRRESA-UHFFFAOYSA-N HMDB00765 Margaroyl-EA 7.483371832 313.2976976 0 LMFA08040049 GCCFMSAXQJECNH-UHFFFAOYSA-N 0 Metalaxyl 7.476512886 279.1465307 C10947 0 ZQEIXNIJLIKNTD-UHFFFAOYSA-N 0 Methacholine 12.65072854 159.1259014 C07471 0 NZWOPGCLSHLLPA-UHFFFAOYSA-N 0 Methylimidazoleacetic acid 9.060760884 140.0584491 C05828 0 ZHCKPJGJQOPTLB-UHFFFAOYSA-N HMDB02820 Muramic acid 12.97452421 251.1003199 C06470 0 MSFSPUZXLOGKHJ-PGYHGBPZSA-N HMDB03254 N-(2-hydroxyoctadecanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol) 3.49328565 841.5700885 0 LMSP03030037 0 0 N(alpha)-Benzyloxycarbonyl-L-leucine 7.67508559 265.1308568 C04335 0 USPFMEKVPDBMCG-LBPRGKRZSA-N 0 N-(docosanoyl)-4E,6E-pentadecasphingadienine 17.35579369 577.5447847 0 LMSP02010061 0 0 N(pi)-Methyl-L-histidine 11.87921356 169.0850992 C01152 0 JDHILDINMRGULE-LURJTMIESA-N HMDB00001 N,N-Dimethylglycine 11.75806669 103.063239 C01026 0 FFDGPVCHZBVARC-UHFFFAOYSA-N HMDB00092 N1,N8-diacetylspermidine 16.98212681 229.1787303 0 0 0 0 N1-Methyl-2-pyridone-5-carboxamide 7.412187513 152.0584596 C05842 0 JLQSXXWTCJPCBC-UHFFFAOYSA-N HMDB04193 N1-Methyl-4-pyridone-5-carboxamide 6.307915084 152.058446 C05843 0 KTLRWTOPTKGYQY-UHFFFAOYSA-N HMDB04194 N2-(D-1-Carboxyethyl)-L-lysine 16.71621497 218.126553 C04020 0 ZZYYVZYAZCMNPG-RQJHMYQMSA-N 0 N2-Acetyl-L-lysine 14.38921922 188.1160086 C12989 0 VEYYWZRYIYDQJM-ZETCQYMHSA-N HMDB00446 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 13.28886884 216.0744805 0 0 IXTGTEFAVXEHRV-HRJJCQLASA-N 0 N4-Acetylaminobutanal 10.56162883 129.0788682 C05936 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N HMDB04226 N5-(L-1-Carboxyethyl)-L-ornithine 17.54905732 204.1110259 C04210 0 DEGCDQUOHKYOQM-WDSKDSINSA-N 0 N5-acetyl-N5-hydroxy-L-ornithine 11.02517659 190.0955431 0 0 0 0 N5-formyl-N5-hydroxy-L-ornithine 11.74432863 176.0798068 0 0 0 0 N6-(1,2-Dicarboxyethyl)-AMP 18.9875 231.537325 C03794 0 OFBHPPMPBOJXRT-VWJPMABRSA-N HMDB00536 N6,N6,N6-Trimethyl-L-lysine 21.48323434 188.1524605 C03793 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N HMDB01325 N6-Acetyl-L-lysine 8.770850026 188.1162516 C02727 0 DTERQYGMUDWYAZ-ZETCQYMHSA-N HMDB00206 N6-Acetyl-N6-hydroxy-L-lysine 10.19419057 204.1111833 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 N6-Methyl-L-lysine 22.26874485 160.1210937 C02728 0 PQNASZJZHFPQLE-LURJTMIESA-N HMDB02038 N-Acetyl-beta-alanine 8.814716686 131.0583385 C01073 0 LJLLAWRMBZNPMO-UHFFFAOYSA-N 0 N-Acetyl-D-glucosaminate 14.05062754 237.0850532 C01133 0 LZKNVSNNPRQZJB-UHFFFAOYSA-N 0 N-Acetyl-D-glucosamine 11.43424568 221.0898875 C00140 0 OVRNDRQMDRJTHS-RTRLPJTCSA-N HMDB00215 N-Acetyl-D-glucosamine 6-phosphate 15.0026191 301.0559632 C00357 0 BRGMHAYQAZFZDJ-RTRLPJTCSA-N HMDB01062 N-Acetyl-D-mannosamine 11.78076664 243.0718638 C00645 0 OVRNDRQMDRJTHS-ZTVVOAFPSA-N HMDB11744 N-Acetylglutamine 10.40572956 188.079823 0 0 KSMRODHGGIIXDV-UHFFFAOYSA-N HMDB06029 N-Acetyllactosamine 13.13997982 383.1423062 C00611 0 KFEUJDWYNGMDBV-LODBTCKLSA-N HMDB01542 N-Acetyl-L-aspartate 14.90614614 175.0481901 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB00812 N-Acetyl-L-citrulline 12.15662966 217.1062555 C15532 0 WMQMIOYQXNRROC-LURJTMIESA-N HMDB00856 N-Acetyl-L-histidine 9.958746022 197.0800717 C02997 0 KBOJOGQFRVVWBH-ZETCQYMHSA-N 0 N-Acetylmethionine 9.454533859 191.0615136 C02712 0 XUYPXLNMDZIRQH-UHFFFAOYSA-N HMDB11745 N-Acetylneuraminate 13.21431408 309.1063591 C00270 0 SQVRNKJHWKZAKO-LUWBGTNYSA-N HMDB00230 N-Acetylornithine 12.96100791 174.1003379 C00437 0 JRLGPAXAGHMNOL-LURJTMIESA-N HMDB03357 N-Acetylputrescine 21.48640414 130.1104926 C02714 0 KLZGKIDSEJWEDW-UHFFFAOYSA-N HMDB02064 NAD+ 13.5179771 663.10977 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902 NADH 13.26970188 665.1252525 C00004 0 BOPGDPNILDQYTO-NNYOXOHSSA-N HMDB01487 NADP+ 16.86060917 743.0770575 C00006 0 XJLXINKUBYWONI-NNYOXOHSSA-O HMDB00217 Nalpha-Methylhistidine 12.50515995 169.0849964 C03298 0 CYZKJBZEIFWZSR-LURJTMIESA-N 0 N-Carboxyethyl-g-aminobutyricacid 12.34815887 175.0844329 0 0 SRGQUICKDUQCKO-UHFFFAOYSA-N HMDB02201 Ne,Ne dimethyllysine 21.20541382 174.1367179 C05545 0 0 HMDB13287 N-Formimino-L-glutamate 11.30325912 174.0641061 C00439 0 NRXIKWMTVXPVEF-BYPYZUCNSA-N HMDB00854 N-Glycoloyl-neuraminate 14.38616256 325.1012295 C03410 0 FDJKUWYYUZCUJX-PGIATKPXSA-N HMDB00833 N-Hydroxy-2-acetamidofluorene 8.067644825 239.0945045 C03954 0 SOKUIEGXJHVFDV-UHFFFAOYSA-N 0 N-hydroxyisoleucine 11.70199345 147.0894188 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-M 0 N-hydroxy-N-succinylcadaverine 11.45102872 218.1265191 0 0 VUXMGAKZQBQIAH-UHFFFAOYSA-N 0 Nicotinamide 6.620788405 122.0478712 C00153 0 DFPAKSUCGFBDDF-UHFFFAOYSA-N HMDB01406 NicotinamideN-oxide 7.622958081 138.0427948 0 0 USSFUVKEHXDAPM-UHFFFAOYSA-N HMDB02730 Nicotinate 7.741351089 123.0318364 C00253 0 PVNIIMVLHYAWGP-UHFFFAOYSA-N HMDB01488 Nicotinate D-ribonucleoside 16.94857472 277.0560627 C05841 0 PUEDDPCUCPRQNY-ZYUZMQFOSA-O HMDB06809 N-Methylhistamine 23.1942474 125.0951962 C05127 0 FHQDWPCFSJMNCT-UHFFFAOYSA-N HMDB00898 N-stearoyl tyrosine 4.443627348 447.3345207 0 LMFA08020100 YKWCFTGLODSOSB-VWLOTQADSA-N 0 O-Acetylcarnitine 10.29112672 203.1155936 C02571 0 RDHQFKQIGNGIED-MRVPVSSYSA-O HMDB00201 O-Acetylhomoserine 7.400699463 161.0687294 C05700 0 FCXZBWSIAGGPCB-UHFFFAOYSA-N 0 O-Acetyl-L-homoserine 10.47166566 161.068748 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 O-Butanoylcarnitine 8.085745994 231.1467822 C02862 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N HMDB02013 O-decanoyl-R-carnitine 4.966813985 315.2409469 C03299 LMFA07070006 LZOSYCMHQXPBFU-OAHLLOKOSA-N HMDB00651 Oleoylcarnitine 4.488457314 425.3498713 0 0 0 HMDB05065 Ophthalmicacid 13.04005351 289.1277133 0 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N HMDB05765 O-Propanoylcarnitine 9.073777355 217.1312751 C03017 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB00824 Orotate(Fragment) 9.580752995 112.0273122 C00295 0 PXQPEWDEAKTCGB-UHFFFAOYSA-N HMDB00226 Otonecine 10.47189056 185.1051119 C10356 0 GRAGROPQORVALZ-VKWJFSHESA-N 0 Pantetheine 4'-phosphate 9.673241922 358.0966252 C01134 0 JDMUPRLRUUMCTL-VIFPVBQESA-N HMDB01416 Pantothenate 8.456289053 219.1108717 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 PC(18:2) 4.618840847 519.3320683 0 LMGP01050034 CLDXAAPENVNFAW-JRMAHNDFSA-N 0 PC(28:0) 4.078417223 677.4996177 0 0 0 0 PC(30:0) 3.998180715 705.5294693 0 LMGP01010702 RFVFQQWKPSOBED-PSXMRANNSA-N 0 PC(30:1) 4.020440634 703.5133356 0 0 0 0 PC(32:0) 3.972157288 733.5603586 0 0 NRPOMZRRLOEOKX-KXQOOQHDSA-N 0 PC(32:1) 3.936714061 731.5452795 C00157 LMGP01010490 GMJKBBMXRYZKEP-WYRBGLKBSA-N HMDB07872 PC(32:2) 3.946918233 729.5294507 0 0 GPWHCUUIQMGELX-VHQDNGOZSA-N 0 PC(32:3) 4.001459885 727.5135454 0 0 VZQRMZUULSWEHB-XCFXQIAYSA-N 0 PC(34:2) 4.439492178 757.5600647 0 LMGP01020033 PXPSGTINXJQLBR-VQJSHJPSSA-N 0 PC(34:3) 3.866006231 755.5443146 0 LMGP01040029 WXRABUNLUJQPKF-BZZOAKBMSA-N 0 PC(36:4) 3.828096342 781.5604115 0 LMGP01040051 HVVJCLFLKMGEIY-SJARJILFSA-N 0 PC(38:4) 3.803511969 809.5914891 0 0 0 0 PC(38:6) 3.805013522 805.560347 0 0 0 0 PC(40:6) 3.785575525 833.5917234 0 0 FAUYAENFVCNTAL-PFFNLMTBSA-N 0 PC(40:8) 3.796960353 829.5602542 C00157 LMGP01010947 FCTKCFNDGVBOBD-YZXVGOFNSA-N HMDB08156 PC(O-32:0) 4.270302073 719.5835527 0 LMGP01020195 PEBKRUKXUJTZIZ-LDLOPFEMSA-N 0 PC(P-38:4) 3.807371346 793.5980941 0 LMGP01030045 DQZNSYOOQMCBDC-PZVMGWTJSA-N HMDB11226 PE(36:0) 4.01363655 747.5763498 0 0 LVNGJLRDBYCPGB-LDLOPFEMSA-N 0 PE(36:4) 3.857943103 739.5133528 0 0 KUPNWZACJRZMJD-SIOSMUJOSA-N 0 PE(39:4) 4.634741608 781.5603894 0 LMGP02010618 AXIBOTRCHXDYPU-DSXPIDCCSA-N 0 PE(41:6) 4.296071667 805.5606934 0 LMGP02010792 PITVJCPCBXGCHJ-JEYZBBLHSA-N 0 PE(O-38:5) 3.847749998 751.5496313 C00350 LMGP02030003 URPXXNCTXCOATD-FXMFQVEGSA-N HMDB05779 PE(P-36:4) 3.815830708 723.5188637 C00350 0 XLBRCASDZDRYLA-FWMGDSTOSA-N HMDB09150 Pelargonidin 3-rhamnoside 7.392196279 417.1192209 0 LMPK12010091 RFOBAKWGJRIIMU-NXNGTVNRSA-O 0 PG(36:2) 3.585766133 774.5411103 0 0 CZVJBYZXTBYGJR-XAODMQRJSA-N 0 Phosphodimethylethanolamine 13.40002013 169.050358 C13482 0 BLHVJAAEHMLMOI-UHFFFAOYSA-N 0 Phosphonoacetaldehyde 13.85577129 123.9924277 C03167 0 YEMKIGUKNDOZEG-UHFFFAOYSA-N 0 PI(38:4) 3.649303643 886.5581003 0 0 KRTOMQDUKGRFDJ-MWZLTEOLSA-N 0 PI(38:6) 3.644673959 882.5271973 0 0 FPHAZHKZJQOPBU-IHPOBSRVSA-N 0 Picolinamide 7.394828685 122.048087 C01950 0 IBBMAWULFFBRKK-UHFFFAOYSA-N 0 Pimelylcarnitine 10.62303102 320.1943149 0 0 0 HMDB13328 Piperidine 10.75039041 85.08906429 C01746 0 NQRYJNQNLNOLGT-UHFFFAOYSA-N 0 Proclavaminic acid 12.86469079 202.0954988 C06658 0 NMCINKPVAOXDJH-VDTYLAMSSA-N 0 Procollagen 5-(D-galactosyloxy)-L-lysine 21.86106897 324.1536487 C05547 0 RCPOVANIIKXVTB-YPPRVYOWSA-N HMDB00600 Propanoyl phosphate 11.58702765 154.0031911 C02876 0 FMNMEQSRDWIBFO-UHFFFAOYSA-N 0 PS(32:0) 3.574274725 735.503542 0 0 0 0 PS(34:0) 3.535453669 763.5346969 0 0 WZFUPCSEUKNOBF-AARKOHAPSA-N 0 PS(38:3) 3.536601583 835.5334723 0 0 HSHHRUKTYXRZMP-FXYHNKMMSA-N 0 PS(38:4) 3.52194066 811.5347133 0 0 IULWELDCBXQXED-DWOSIAKHSA-N 0 PS(44:10) 3.489577976 883.5340184 0 0 0 0 pseudaminic acid 12.0485451 351.1642335 0 0 0 0 Psicofuranin 9.484115495 297.1069201 C05342 0 BNZYRKVSCLSXSJ-IOSLPCCCSA-N 0 psicoselysine 20.97520128 308.1579698 0 0 BFSYFTQDGRDJNV-ONJAQYSBSA-O 0 Pulvomycin 7.415383275 838.4526113 C12070 0 FXSFWUNCIOIMAC-YHQXOMPPSA-N 0 Pyridoxal 7.888909512 167.0579217 C00250 0 RADKZDMFGJYCBB-UHFFFAOYSA-N HMDB01545 Pyridoxine 8.003981311 169.0735997 C00314 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB00239 Retronecine 12.98744803 155.0944453 C06177 0 HJSJELVDQOXCHO-HTQZYQBOSA-N 0 Riboflavin cyclic-4',5'-phosphate 11.07218028 438.0935298 C16071 0 CVZKYDYRJQYYDJ-SCRDCRAPSA-N 0 S-Acetyldihydrolipoamide 7.497543748 249.0859851 C01136 0 ARGXEXVCHMNAQU-UHFFFAOYSA-N HMDB01526 salicylate-adenylate 15.42649321 489.065654 0 0 0 0 Sedoheptulose 13.00832646 232.0558299 C02076 0 HAIWUXASLYEWLM-QTSLKERKSA-N HMDB03219 Slaframine 9.202664678 240.1472241 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0 SM(d18:0/24:1(15Z)) 7.447874482 814.6909958 C00550 0 XZBDYCJQWJNNJB-CFLZVKAOSA-O HMDB12095 SM(d18:1/24:1(15Z)) 4.273734403 812.6753072 C00550 LMSP03010007 WKZHECFHXLTOLJ-QYKFWSDSSA-O HMDB12107 SM(d34:1) 4.259110904 702.5665824 0 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N 0 SM(d34:2) 4.305966171 700.5510182 0 LMSP03010040 QQFVICUNTBNUKN-QQRIYSRRSA-N 0 SM(d40:1) 7.433339647 786.6595583 C00550 LMSP03010006 FJJANLYCZUNFSE-TWKUQIQBSA-O HMDB12103 sn-glycero-3-Phospho-1-inositol 16.01809194 334.0668966 C01225 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N HMDB11649 sn-glycero-3-Phosphoethanolamine 15.3172742 215.0561385 C01233 0 JZNWSCPGTDBMEW-RXMQYKEDSA-N HMDB00114 sn-glycerol-1-phosphate 14.93112586 172.0138173 C00623 0 AWUCVROLDVIAJX-VKHMYHEASA-N 0 Stachydrine 12.85548566 143.0944124 C10172 0 CMUNUTVVOOHQPW-LURJTMIESA-N HMDB04827 Stachyose 17.11325509 666.222533 C01613 0 UQZIYBXSHAGNOE-XNSRJBNMSA-N HMDB03553 Stearoylcarnitine 4.421726366 427.3653061 0 LMFA07070008 FNPHNLNTJNMAEE-UHFFFAOYSA-N HMDB00848 Succinyladenosine 14.57592072 383.1081902 0 0 VKGZCEJTCKHMRL-VWJPMABRSA-N HMDB00912 Sucrose 15.20643329 364.0977658 C00089 0 CZMRCDWAGMRECN-UGDNZRGBSA-N HMDB00258 Swainsonine 21.86140214 190.1317151 C10173 0 FXUAIOOAOAVCGD-WCTZXXKLSA-N 0 Taurine 15.12491875 125.0147015 C00245 0 XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB00251 Tecostanine 11.6758515 183.162304 C09989 0 CRVXJVHSLVEDRI-UHFFFAOYSA-N 0 Temurin 9.426668825 224.0908782 0 0 QGDOQULISIQFHQ-UHFFFAOYSA-N HMDB04328 Tetradecanoylcarnitine 4.649405334 371.3028876 0 0 PSHXNVGSVNEJBD-LJQANCHMSA-N HMDB05066 Tetraethylammonium 16.2766773 129.1516877 C07512 0 CBXCPBUEXACCNR-UHFFFAOYSA-N 0 tetrahomocitrate 15.09512238 265.1160137 0 0 0 0 TG(48:1) 6.140144285 821.7452646 C00422 LMGL03010017 FEKLSEFRUGWUOS-DLOIZKPKSA-N HMDB05359 TG(52:4) 3.704738324 871.7605551 0 LMGL03010117 XOBOLFFFYYMSMH-VTUNEXNMSA-N 0 TG(54:4) 6.184653123 899.7923067 0 LMGL03010266 GNSANEQBAPLJRZ-WYYVYMMGSA-N 0 Thiamin 21.77258616 264.104194 C00378 0 JZRWCGZRTZMZEH-UHFFFAOYSA-N HMDB00235 Thiamin monophosphate 13.08633451 344.0703147 C01081 0 HZSAJDVWZRBGIF-UHFFFAOYSA-O HMDB02666 Thymine 7.387285899 126.0429797 C00178 0 RWQNBRDOKXIBIV-UHFFFAOYSA-N HMDB00262 Tigloidine 11.18158596 240.1835752 C10868 0 UVHGSMZRSVGWDJ-RUDMXATFSA-N 0 Tiglylcarnitine 7.765030241 243.1469497 0 0 WURBQCVBQNMUQT-RMKNXTFCSA-N HMDB02366 trans-4-Hydroxycyclohexylaceticacid 11.89140438 175.1208939 0 0 ALTAAUJNHYWOGS-LJGSYFOKSA-N HMDB00909 trans-Cinnamoyl beta-D-glucoside 8.861396526 327.1312395 C04164 0 CJGRGYBLAHPYOM-HOLMNUNMSA-N 0 trans-Hexadec-2-enoylcarnitine 4.5597398 397.3185932 0 0 SOYNLLDADLOGAM-ISLYRVAYSA-N HMDB06317 Trimethylaminoacetone 17.51199501 115.0995208 0 0 LFWNPKYGVKNNAB-UHFFFAOYSA-N HMDB12296 UDP 16.6315201 404.0015367 C00015 0 XCCTYIAWTASOJW-XVFCMESISA-N HMDB00295 UDP-D-galactose 16.61684146 566.0554285 C00052 0 HSCJRCZFDFQWRP-WBRQRZOHSA-N HMDB00302 UDP-glucuronate 19.94266673 580.0348658 C00167 0 HDYANYHVCAPMJV-LXQIFKJMSA-N HMDB00935 UDP-N-acetyl-D-galactosamine 15.21785503 607.082079 C00203 LMSL01010002 LFTYTUAZOPRMMI-UHFFFAOYSA-N HMDB00304 UMP 15.11258682 324.0360652 C00105 0 DJJCXFVJDGTHFX-XVFCMESISA-N HMDB00288 Uracil 8.403524734 112.0273375 C00106 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB00300 Uridine 9.579904082 244.0697363 C00299 0 DRTQHJPVMGBUCF-XVFCMESISA-N HMDB00296 Xanthine 11.31311874 152.0335282 C00385 0 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB00292 Xanthosine 12.17563175 284.0759211 C01762 0 UBORTCNDUKBEOP-UUOKFMHZSA-N HMDB00299 METABOLITES_END #END