#METABOLOMICS WORKBENCH J_aldana11_20231023_073929 DATATRACK_ID:4414 STUDY_ID:ST002959 ANALYSIS_ID:AN004859 PROJECT_ID:PR001841 VERSION 1 CREATED_ON November 2, 2023, 5:50 pm #PROJECT PR:PROJECT_TITLE Transcriptional regulation of amino acid metabolism by KDM2B PR:PROJECT_SUMMARY Epigenetic and metabolic alterations in cancer cells are intertwined. The PR:PROJECT_SUMMARY concentration of metabolites can influence the activity of chromatin modifiers, PR:PROJECT_SUMMARY which in turn can act as metabolic sensors that translate changes in cellular PR:PROJECT_SUMMARY metabolism to transcriptional reprogramming. In the present study, we PR:PROJECT_SUMMARY investigated the role of histone demethylase KDM2B in the metabolic PR:PROJECT_SUMMARY reprogramming of the triple-negative breast cancer (TNBC), in which KDM2B is PR:PROJECT_SUMMARY selectively expressed at high levels. Knockdown of KDM2B in TNBC cell lines PR:PROJECT_SUMMARY reduced their proliferation rate and tumor growth in vivo. Transcriptomic, PR:PROJECT_SUMMARY proteomic, and metabolomic profiling demonstrated that the Serine-Glycine PR:PROJECT_SUMMARY pathway and One Carbon metabolism (SGOC) and other amino acid biosynthetic and PR:PROJECT_SUMMARY catabolic processes are downregulated by the knockdown of KDM2B. Additionally, PR:PROJECT_SUMMARY we see reduction of metabolites produced via these pathways (purines, PR:PROJECT_SUMMARY pyrimidines, formate, glutathione and NADPH). Importantly, the expression of the PR:PROJECT_SUMMARY enzymes involved in the SGOC metabolic pathway (e.g. PHGDH, PSAT1, PSPH, SHMT2, PR:PROJECT_SUMMARY MTHFD1L, MTHFD2 and DHFR) depends on c-MYC, NRF2, and ATF4 which our data show PR:PROJECT_SUMMARY that they are under the positive regulatory control of KDM2B. The epistatic PR:PROJECT_SUMMARY relationship between these factors, with the expression of the enzymes of the PR:PROJECT_SUMMARY SGOC pathway and the effects of the KDM2B knockdown on chromatin occupancy and PR:PROJECT_SUMMARY accessibility of the promoters of these factors is in progress and will be PR:PROJECT_SUMMARY presented. Analysis of TCGA data showed positive and statistically significant PR:PROJECT_SUMMARY correlations between KDM2B and the SGOC gene signature in TNBC patients. In PR:PROJECT_SUMMARY addition, the metabolic pathway signature that distinguishes control and PR:PROJECT_SUMMARY shKDM2B-transduced cells corresponds to the metabolic signature of a subset of PR:PROJECT_SUMMARY TNBCs, which have been reported to carry poor prognosis. The present study PR:PROJECT_SUMMARY highlights the role of the epigenetic factor KDM2B as an upstream regulator of PR:PROJECT_SUMMARY the metabolic reprogramming of TNBC. PR:INSTITUTE The Ohio State University PR:LAST_NAME Aldana PR:FIRST_NAME Julian PR:ADDRESS 460 W 12th Ave, Columbus, OH PR:EMAIL aldanaaroca.1@osu.edu PR:PHONE 6142180748 #STUDY ST:STUDY_TITLE Transcriptional regulation of amino acid metabolism by KDM2B ST:STUDY_SUMMARY Epigenetic and metabolic alterations in cancer cells are intertwined. The ST:STUDY_SUMMARY concentration of metabolites can influence the activity of chromatin modifiers, ST:STUDY_SUMMARY which in turn can act as metabolic sensors that translate changes in cellular ST:STUDY_SUMMARY metabolism to transcriptional reprogramming. In the present study, we ST:STUDY_SUMMARY investigated the role of histone demethylase KDM2B in the metabolic ST:STUDY_SUMMARY reprogramming of the triple-negative breast cancer (TNBC), in which KDM2B is ST:STUDY_SUMMARY selectively expressed at high levels. Knockdown of KDM2B in TNBC cell lines ST:STUDY_SUMMARY reduced their proliferation rate and tumor growth in vivo. Transcriptomic, ST:STUDY_SUMMARY proteomic, and metabolomic profiling demonstrated that the Serine-Glycine ST:STUDY_SUMMARY pathway and One Carbon metabolism (SGOC) and other amino acid biosynthetic and ST:STUDY_SUMMARY catabolic processes are downregulated by the knockdown of KDM2B. Additionally, ST:STUDY_SUMMARY we see reduction of metabolites produced via these pathways (purines, ST:STUDY_SUMMARY pyrimidines, formate, glutathione and NADPH). Importantly, the expression of the ST:STUDY_SUMMARY enzymes involved in the SGOC metabolic pathway (e.g. PHGDH, PSAT1, PSPH, SHMT2, ST:STUDY_SUMMARY MTHFD1L, MTHFD2 and DHFR) depends on c-MYC, NRF2, and ATF4 which our data show ST:STUDY_SUMMARY that they are under the positive regulatory control of KDM2B. The epistatic ST:STUDY_SUMMARY relationship between these factors, with the expression of the enzymes of the ST:STUDY_SUMMARY SGOC pathway and the effects of the KDM2B knockdown on chromatin occupancy and ST:STUDY_SUMMARY accessibility of the promoters of these factors is in progress and will be ST:STUDY_SUMMARY presented. Analysis of TCGA data showed positive and statistically significant ST:STUDY_SUMMARY correlations between KDM2B and the SGOC gene signature in TNBC patients. In ST:STUDY_SUMMARY addition, the metabolic pathway signature that distinguishes control and ST:STUDY_SUMMARY shKDM2B-transduced cells corresponds to the metabolic signature of a subset of ST:STUDY_SUMMARY TNBCs, which have been reported to carry poor prognosis. The present study ST:STUDY_SUMMARY highlights the role of the epigenetic factor KDM2B as an upstream regulator of ST:STUDY_SUMMARY the metabolic reprogramming of TNBC. ST:INSTITUTE The Ohio State University ST:LAST_NAME Aldana ST:FIRST_NAME Julian ST:ADDRESS 460 W 12th Ave, Columbus, OH ST:EMAIL aldanaaroca.1@osu.edu ST:PHONE 6142180748 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER 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 - POS_EV1_1 Genotype:Empty vector RAW_FILE_NAME=POS_EV1_1.mzML SUBJECT_SAMPLE_FACTORS - POS_EV1_2 Genotype:Empty vector RAW_FILE_NAME=POS_EV1_2.mzML SUBJECT_SAMPLE_FACTORS - POS_EV1_3 Genotype:Empty vector RAW_FILE_NAME=POS_EV1_3.mzML SUBJECT_SAMPLE_FACTORS - POS_EV2_1 Genotype:Empty vector RAW_FILE_NAME=POS_EV2_1.mzML SUBJECT_SAMPLE_FACTORS - POS_EV2_2 Genotype:Empty vector RAW_FILE_NAME=POS_EV2_2.mzML SUBJECT_SAMPLE_FACTORS - POS_EV2_3 Genotype:Empty vector RAW_FILE_NAME=POS_EV2_3.mzML SUBJECT_SAMPLE_FACTORS - POS_EV3_1 Genotype:Empty vector RAW_FILE_NAME=POS_EV3_1.mzML SUBJECT_SAMPLE_FACTORS - POS_EV3_2 Genotype:Empty vector RAW_FILE_NAME=POS_EV3_2.mzML SUBJECT_SAMPLE_FACTORS - POS_EV3_3 Genotype:Empty vector RAW_FILE_NAME=POS_EV3_3.mzML SUBJECT_SAMPLE_FACTORS - POS_EV4_1 Genotype:Empty vector RAW_FILE_NAME=POS_EV4_1.mzML SUBJECT_SAMPLE_FACTORS - POS_EV4_2 Genotype:Empty vector RAW_FILE_NAME=POS_EV4_2.mzML SUBJECT_SAMPLE_FACTORS - POS_EV4_3 Genotype:Empty vector RAW_FILE_NAME=POS_EV4_3.mzML SUBJECT_SAMPLE_FACTORS - POS_SH1_1 Genotype:shKDM2B RAW_FILE_NAME=POS_SH1_1.mzML SUBJECT_SAMPLE_FACTORS - POS_SH1_2 Genotype:shKDM2B RAW_FILE_NAME=POS_SH1_2.mzML SUBJECT_SAMPLE_FACTORS - POS_SH1_3 Genotype:shKDM2B RAW_FILE_NAME=POS_SH1_3.mzML SUBJECT_SAMPLE_FACTORS - POS_SH2_1 Genotype:shKDM2B RAW_FILE_NAME=POS_SH2_1.mzML SUBJECT_SAMPLE_FACTORS - POS_SH2_2 Genotype:shKDM2B RAW_FILE_NAME=POS_SH2_2.mzML SUBJECT_SAMPLE_FACTORS - POS_SH2_3 Genotype:shKDM2B RAW_FILE_NAME=POS_SH2_3.mzML SUBJECT_SAMPLE_FACTORS - POS_SH3_1 Genotype:shKDM2B RAW_FILE_NAME=POS_SH3_1.mzML SUBJECT_SAMPLE_FACTORS - POS_SH3_2 Genotype:shKDM2B RAW_FILE_NAME=POS_SH3_2.mzML SUBJECT_SAMPLE_FACTORS - POS_SH3_3 Genotype:shKDM2B RAW_FILE_NAME=POS_SH3_3.mzML SUBJECT_SAMPLE_FACTORS - POS_SH4_1 Genotype:shKDM2B RAW_FILE_NAME=POS_SH4_1.mzML SUBJECT_SAMPLE_FACTORS - POS_SH4_2 Genotype:shKDM2B RAW_FILE_NAME=POS_SH4_2.mzML SUBJECT_SAMPLE_FACTORS - POS_SH4_3 Genotype:shKDM2B RAW_FILE_NAME=POS_SH4_3.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV1_1 Genotype:Empty vector RAW_FILE_NAME=NEG_EV1_1.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV1_2 Genotype:Empty vector RAW_FILE_NAME=NEG_EV1_2.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV1_3 Genotype:Empty vector RAW_FILE_NAME=NEG_EV1_3.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV2_1 Genotype:Empty vector RAW_FILE_NAME=NEG_EV2_1.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV2_2 Genotype:Empty vector RAW_FILE_NAME=NEG_EV2_2.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV2_3 Genotype:Empty vector RAW_FILE_NAME=NEG_EV2_3.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV3_1 Genotype:Empty vector RAW_FILE_NAME=NEG_EV3_1.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV3_2 Genotype:Empty vector RAW_FILE_NAME=NEG_EV3_2.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV3_3 Genotype:Empty vector RAW_FILE_NAME=NEG_EV3_3.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV4_1 Genotype:Empty vector RAW_FILE_NAME=NEG_EV4_1.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV4_2 Genotype:Empty vector RAW_FILE_NAME=NEG_EV4_2.mzML SUBJECT_SAMPLE_FACTORS - NEG_EV4_3 Genotype:Empty vector RAW_FILE_NAME=NEG_EV4_3.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH1_1 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH1_1.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH1_2 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH1_2.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH1_3 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH1_3.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH2_1 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH2_1.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH2_2 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH2_2.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH2_3 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH2_3.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH3_1 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH3_1.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH3_2 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH3_2.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH3_3 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH3_3.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH4_1 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH4_1.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH4_2 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH4_2.mzML SUBJECT_SAMPLE_FACTORS - NEG_SH4_3 Genotype:shKDM2B RAW_FILE_NAME=NEG_SH4_3.mzML #COLLECTION CO:COLLECTION_SUMMARY 70% confluent cultures of control and shKDM2B MDA-MB-231 cells (four biological CO:COLLECTION_SUMMARY replicates) were first washed rapidly three times with PBS at room temperature. CO:SAMPLE_TYPE Breast cancer cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY shRNAs in the pLKO-puro lentiviral vector, were packaged in Lenti-X 293T Cells TR:TREATMENT_SUMMARY (Takara Bio, Cat. 632180) by transient transfection, in combination with the TR:TREATMENT_SUMMARY packaging constructs psPax2 (Addgene, Cat. 12260) and pMD2.G (Addgene, Cat. TR:TREATMENT_SUMMARY 12259). Transfections were carried out using the Lipofectamine 3000 Transfection TR:TREATMENT_SUMMARY Reagent (Thermo Fisher Scientific, Cat. L3000015) and the Opti-MEM Reduced Serum TR:TREATMENT_SUMMARY Medium (Fisher Scientific, Cat. 31–985-070), according to the manufacturer’s TR:TREATMENT_SUMMARY protocol. The supernatants were collected 48h and 72h after the transfection. TR:TREATMENT_SUMMARY MDA-MB-231 and MDA-MB-468 cells were infected with the viral supernatants, in TR:TREATMENT_SUMMARY the presence of 8 μg/mL polybrene (Millipore-Sigma, Cat. 107689). Infected TR:TREATMENT_SUMMARY cells were selected with puromycin for 48h (Gibco, Cat. A11138) (10 μg/mL). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1.5–2×106 cells per sample were treated with ice-cold methanol (80% v/v) and SP:SAMPLEPREP_SUMMARY they were snap frozen via submergence into liquid Nitrogen for 30 seconds. SP:SAMPLEPREP_SUMMARY Subsequently, they were placed on dry ice and allowed to thaw. This step was SP:SAMPLEPREP_SUMMARY repeated three times with 10 second vortex-mixing between cycles. At the end, SP:SAMPLEPREP_SUMMARY the samples were centrifuged at 11,500 g for 10 min at 4 °C, and the SP:SAMPLEPREP_SUMMARY supernatants were collected, lyophilized overnight (~14 h) and stored at −80 SP:SAMPLEPREP_SUMMARY °C. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Agilent InfityLab Poroshell 120 SB-C18 (100 x 2.1mm, 2.7um) CH:SOLVENT_A Water with 0.1 % formic acid CH:SOLVENT_B Methanol with 0.1 % formic acid CH:FLOW_GRADIENT 0 min, 5%B; 15 min 95%B; 16 min 95%B; 17 min 5%, 25 min 5%B CH:FLOW_RATE 0.2 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS ESI configuration included a mass range from 100 to 1,200 m/z, full scan mode at MS:MS_COMMENTS a scan rate of 2 scans per second, 3000V of capillary, 10 L/min of nebulizer gas MS:MS_COMMENTS flow and 300 °C of gas temperature. MS/MS data were collected in data dependent MS:MS_COMMENTS acquisition (DDA) mode with a scan rate of 5 spectra/sec and dynamic exclusion MS:MS_COMMENTS of 30 seconds for precursor ion selection and fragmentation, using 10 to 30 V. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative intensity MS_METABOLITE_DATA_START Samples POS_EV1_1 POS_EV1_2 POS_EV1_3 POS_EV2_1 POS_EV2_2 POS_EV2_3 POS_EV3_1 POS_EV3_2 POS_EV3_3 POS_EV4_1 POS_EV4_2 POS_EV4_3 POS_SH1_1 POS_SH1_2 POS_SH1_3 POS_SH2_1 POS_SH2_2 POS_SH2_3 POS_SH3_1 POS_SH3_2 POS_SH3_3 POS_SH4_1 POS_SH4_2 POS_SH4_3 Factors Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:Empty vector Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B Genotype:shKDM2B 2'-Deoxyadenosine 5'-diphosphate 1913584.562 2030906.921 1709488.261 2000358.505 1895304.517 2414984.96 1840464.382 2047144.956 2401643.431 2028208.944 2084612.416 2054221.431 880134.764 820027.2888 906990.3514 889652.1035 874201.1269 1092950.44 939989.3601 760616.3571 760234.7867 626000 683155.1846 971549.1756 3-Hydroxymethylglutarate 3683622.402 3536444.098 3136476.343 4160972.936 4377946.764 3943999.107 6545651.584 5832248.939 4521145.369 4637013.555 5861610.521 3905829.668 8994693.366 7991246.324 6217006.591 18623289.68 16602910.27 14982830.53 14851146.35 14252325.91 10303932.54 7580000 7374709.943 6300989.219 6-Furfurylaminopurine 921259.3259 735517.6417 999616.0168 887746.9896 908550.6091 985999.7767 888224.1147 865383.5707 894594.9741 787784.6021 922459.1527 884261.3965 297895.1834 342900.1975 396602.1446 257215.1074 344837.1746 371313.6262 344532.9345 360422.8827 341839.9241 363259.8871 352900.1975 383691.5223 Creatine 1342245.165 1216201.849 1254477.736 1563319.669 1376191.787 1265538.424 1062083.864 1300143.893 1092659.12 1292809.102 1080029.346 1270941.754 3443190.343 3525236.911 3357889 3179163 3271824.799 3425419.34 2771006.457 3372608.116 2855225.544 3909205.135 3531220.888 3574041.485 Creatinine 3438503.118 2964026.317 3035066.022 2347911.14 2072684.171 2079173.442 3008759.163 2763409.722 3337527.403 2453894.034 2614844.842 2496868.174 5826327.074 5257822.028 5260544.038 7342460.93 5890907.075 6391226.743 7545065.156 5641853.367 6105776.241 6230000 6441396.029 6829005.075 gamma-Glutamylglutamic acid 3743030.126 4311907.032 4147742.714 5344190.557 4560296.715 3817318.263 4130404.544 3353514.01 3619275.699 2886798.305 2408871.065 3672007.867 820328.9844 766906.2509 774859.3125 796259.1793 746748.2481 922498.9926 815382.9241 500213.9052 733367.6431 648996.8062 810091.4331 746031.9406 L-Aspartic acid 641359.6112 823340.6437 804038.9701 821538.2181 905475.8605 1017413.647 984248.3433 1090819.627 977172.9717 813246.8921 870542.6524 805792.708 1656410.342 1961633.906 1673809.467 969326.9627 1222641.091 1129140.852 998611.5647 1005317.344 946847.855 831000 864462.8875 1161634.884 L-L-Homoglutathione 1332538.442 1183759.678 1518279.415 1791826.923 1929032.793 2172057.479 654565.1584 574498.3368 1424396.138 2081579.077 1472688.164 1418141.217 1666040.634 2042028.739 1846962.17 1073303.839 1563035.486 1505521.135 635014.5335 923078.1033 703173.7746 1110000 1124566.765 788503.6788 L-Leucine 2019183.041 2328877.821 1709488.261 2525549.154 1648570.578 2107753.146 2608658.211 1672590.095 2174553.937 2293121.667 2200827.742 2379454.591 6047823.805 5523124.974 5408960.641 5289319.568 3779072.463 3792755.168 5385674.336 4585852.017 4852595.257 5550000 4727770.482 5047831.586 N-Acetyl-L-glutamic acid 2622473.327 2643395.277 2598122.009 2069869.032 2852505.938 2556356.595 2328587.544 2836131.03 2945281.915 2115425.892 2593054.469 2516559.644 837656.0996 694611.3505 877263.6886 699725.3965 777314.1338 784824.3099 764106.1864 819485.4112 772794.9405 780864.613 798594.6545 887066.6386 N-Acetyllactosamine 396801.1617 397638.9504 490557.8233 539309.847 399.1771 390112.9551 542536.8917 417890.2761 450180.041 480358.7842 510827.928 472156.5976 1194156.293 970974.729 1005934.753 1144874.365 910033.9938 948188.792 973006.14 878770.3543 870264.5726 970974.729 1185767.678 1009002.327 N-Acetylleucine 21594911.76 23210364.81 21078859.49 21393795.59 22231760.91 26150428.86 22085572.58 21670949.92 24704584.29 23862004.06 23412512.76 22342145.38 6808616.927 7492798.364 7874325.324 6708963.781 7224697.356 7744748.148 6981745.811 7096624.458 7101358.912 6780000 7061055.267 7533026.217 N-Acetylmethionine 10768623.11 11727706.47 11720493.8 10769715.43 11606999.61 12444283.79 9167427.811 11164910.53 11399047.62 10526038.27 10651997.16 11563605.29 5086738.726 5615114.46 5904795 5410572.27 5483595.026 5782490.752 4911888.49 5619416.682 5421936.93 6056253.465 6130814.84 5789650.46 N-Acetylputrescine 14500214.32 15447438.74 14357240.77 15215082.06 12107759.02 13789707.02 16084058.29 13889769.92 11148029.68 13961810.89 12202609.26 14578035.43 38521170.73 33283460.54 31085032.95 30796585.67 30010281.32 28807567.88 32860295.08 26880034.37 29870164.73 28794919.49 28993932.25 28583258.35 Nicotinamide hypoxanthine dinucleotide 1307338.11 1407756.87 1817939.631 702109.8355 807618.3912 831410.8098 1080802.386 1290042.189 1226130.668 747159.4589 856895.8579 1032021.179 429295.068 439732.5118 426544.3342 450184.9264 425286.1296 442961.8675 439477.6412 449233.7443 438948.1072 445223.344 427041.8439 447460.1794 O-acetylcarnitine 608443.1392 693174.4086 523711.8697 1088998.259 1115008.316 1221782.332 744987.9737 829022.9165 901476.4739 1286178.942 1779547.184 1072569.855 3274299.512 3497175.202 3611470.672 2869818.409 2896825.767 2707042.811 2680034.456 2953849.931 3286119.026 1690000 1797776.802 2020540.677 Sorbitol 6-phosphate 5968722.393 4210799.292 4730067.094 5777097.148 5533998.331 5837404.475 5073280.079 4196019.498 4156425.88 4417009.262 4176488.29 4486855.887 28024151.71 24922397.99 22839666.12 23737061.84 21396219.09 17660921.01 21679259.61 18683100.81 18519230.1 23300000 23638852.41 17811734.89 Tryptamine 6181891.05 4994933.238 4715579.906 1838167.274 1354427.28 1343246.073 3856973.183 3599704.769 3344408.903 2183119.52 1968397.09 2840432.944 508445.8745 492209.5977 501370.3087 512903.7157 486797.5054 460691.2951 465912.5372 434585.0849 428170.1697 441000 503455.454 437632.232 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Match HMDB PubChem KEGG 2'-Deoxyadenosine 5'-diphosphate NA NA 44150064 NA 3-Hydroxymethylglutarate 3-Hydroxymethylglutaric acid HMDB0000355 1662 C03761 6-Furfurylaminopurine Kinetin HMDB0012245 3830 C08272 Creatine Creatine HMDB0000064 586 C00300 Creatinine Creatinine HMDB0000562 588 C00791 gamma-Glutamylglutamic acid gamma-Glutamylglutamic acid HMDB0011737 92865 C05282 L-Aspartic acid L-Aspartic acid HMDB0000191 5960 C00049 L-L-Homoglutathione L-L-Homoglutathione HMDB0029395 3375152 NA L-Leucine L-Leucine HMDB0000687 6106 C00123 N-Acetyllactosamine N-Acetyllactosamine HMDB0001542 439271 C00611 N-Acetylleucine N-Acetylleucine HMDB0011756 70912 C02710 N-Acetylmethionine N-Acetyl-L-methionine HMDB0011745 6180 C02712 N-Acetylputrescine N-Acetylputrescine HMDB0002064 122356 C02714 Nicotinamide hypoxanthine dinucleotide NA NA 135398705 NA O-acetylcarnitine L-Acetylcarnitine HMDB0000201 7045767 C02571 Sorbitol 6-phosphate Sorbitol-6-phosphate HMDB0005831 618 C02810 Tryptamine Tryptamine HMDB0000303 1150 C00398 N-Acetyl-L-glutamic acid N-Acetylglutamic acid HMDB0001138 185 C00624 METABOLITES_END #END