#METABOLOMICS WORKBENCH eallman_20191118_070756 DATATRACK_ID:1851 STUDY_ID:ST001279 ANALYSIS_ID:AN002120 PROJECT_ID:PR000864 VERSION 1 CREATED_ON November 18, 2019, 3:27 pm #PROJECT PR:PROJECT_TITLE K13 mutations driving artemisinin resistance rewrite Plasmodium falciparum’s PR:PROJECT_TITLE programmed intra-erythrocytic development and transform mitochondrial physiology PR:PROJECT_SUMMARY The emergence of artemisinin resistance in Southeast Asia, dictated by mutations PR:PROJECT_SUMMARY in the Plasmodium falciparum k13 gene, has compromised antimalarial efficacy and PR:PROJECT_SUMMARY created a core vulnerability in the global malaria elimination campaign. PR:PROJECT_SUMMARY Applying quantitative transcriptomics, proteomics, and metabolomics to a panel PR:PROJECT_SUMMARY of isogenic K13 mutant or wild-type P. falciparum lines, we observe that K13 PR:PROJECT_SUMMARY mutations reprogram multiple aspects of intra-erythrocytic parasite biology. PR:PROJECT_SUMMARY These changes impact its cell cycle periodicity, the unfolded protein response PR:PROJECT_SUMMARY and protein degradation, vesicular trafficking and endocytosis, and PR:PROJECT_SUMMARY mitochondrial functions including the TCA cycle, the electron transport chain, PR:PROJECT_SUMMARY and redox regulation. Ring-stage artemisinin resistance mediated by the K13 PR:PROJECT_SUMMARY R539T mutation was neutralized using atovaquone, an electron transport chain PR:PROJECT_SUMMARY inhibitor. Our data suggest that modification of mitochondrial physiology, PR:PROJECT_SUMMARY accompanied by other processes to reduce artemisinin’s proteotoxic effects, PR:PROJECT_SUMMARY help protect parasites against this pro-oxidant drug, allowing resumption of PR:PROJECT_SUMMARY growth once the rapidly-cleared artemisinins have reached sub-therapeutic PR:PROJECT_SUMMARY levels. PR:INSTITUTE Pennsylvania State University PR:LAST_NAME Llinas PR:FIRST_NAME Manuel PR:ADDRESS W126 Millennium Science Complex, University Park, PENNSYLVANIA, 16802, USA PR:EMAIL mul27@psu.edu PR:PHONE (814) 867-3527 #STUDY ST:STUDY_TITLE K13 mutations driving artemisinin resistance rewrite Plasmodium falciparum’s ST:STUDY_TITLE programmed intra-erythrocytic development and transform mitochondrial physiology ST:STUDY_SUMMARY The emergence of artemisinin resistance in Southeast Asia, dictated by mutations ST:STUDY_SUMMARY in the Plasmodium falciparum k13 gene, has compromised antimalarial efficacy and ST:STUDY_SUMMARY created a core vulnerability in the global malaria elimination campaign. ST:STUDY_SUMMARY Applying quantitative transcriptomics, proteomics, and metabolomics to a panel ST:STUDY_SUMMARY of isogenic K13 mutant or wild-type P. falciparum lines, we observe that K13 ST:STUDY_SUMMARY mutations reprogram multiple aspects of intra-erythrocytic parasite biology. ST:STUDY_SUMMARY These changes impact its cell cycle periodicity, the unfolded protein response ST:STUDY_SUMMARY and protein degradation, vesicular trafficking and endocytosis, and ST:STUDY_SUMMARY mitochondrial functions including the TCA cycle, the electron transport chain, ST:STUDY_SUMMARY and redox regulation. Ring-stage artemisinin resistance mediated by the K13 ST:STUDY_SUMMARY R539T mutation was neutralized using atovaquone, an electron transport chain ST:STUDY_SUMMARY inhibitor. Our data suggest that modification of mitochondrial physiology, ST:STUDY_SUMMARY accompanied by other processes to reduce artemisinin’s proteotoxic effects, ST:STUDY_SUMMARY help protect parasites against this pro-oxidant drug, allowing resumption of ST:STUDY_SUMMARY growth once the rapidly-cleared artemisinins have reached sub-therapeutic ST:STUDY_SUMMARY levels. ST:INSTITUTE Pennsylvania State University ST:LAST_NAME Llinas ST:FIRST_NAME Manuel ST:ADDRESS W126 Millennium Science Complex, University Park, PENNSYLVANIA, 16802, USA ST:EMAIL mul27@psu.edu ST:PHONE (814) 867-3527 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Plasmodium falciparum SU:TAXONOMY_ID 5833 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - MTZH4DM.1_t3 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - MTZH4DM.2_t3 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - MTZH4DM.3_t3 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - MTZH470.1_t3 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - MTZH470.2_t3 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - MTZH470.3_t3 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - MTZH4350.1_t3 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - MTZH4350.2_t3 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - MTZH4350.3_t3 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2ND.1_t4 Treatment:None Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2ND.2_t4 Treatment:None Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2ND.3_t4 Treatment:None Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2DM.1_t4 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2DM.2_t4 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2DM.3_t4 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC270.1_t4 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC270.2_t4 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC270.3_t4 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2350.1_t4 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2350.2_t4 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - MTZC2350.3_t4 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - H4ND_t6 Treatment:None Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4DM_t6 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4350_t6 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - C2ND_t6 Treatment:None Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2DM_t6 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2350_t6 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - H4DM.1_t7 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4DM.2_t7 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4DM.3_t7 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H470.1_t7 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H470.2_t7 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H470.3_t7 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4350.1_t7 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4350.2_t7 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4350.3_t7 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - C2DM.1_t7 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2DM.2_t7 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2DM.3_t7 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C270.1_t7 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C270.2_t7 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C270.3_t7 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2350.1_t7 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2350.2_t7 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2350.3_t7 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - H4DM.1_t8 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4DM.2_t8 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4DM.3_t8 Treatment:DMSO Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H470.1_t8 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H470.2_t8 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H470.3_t8 Treatment:70nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4350.1_t8 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4350.2_t8 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - H4350.3_t8 Treatment:350nM DHA Genotype=Cam3.IIC580Y SUBJECT_SAMPLE_FACTORS - C2DM.1_t8 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2DM.2_t8 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2DM.3_t8 Treatment:DMSO Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C270.1_t8 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C270.2_t8 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C270.3_t8 Treatment:70nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2350.1_t8 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2350.2_t8 Treatment:350nM DHA Genotype=Cam3.IIWT SUBJECT_SAMPLE_FACTORS - C2350.3_t8 Treatment:350nM DHA Genotype=Cam3.IIWT #COLLECTION CO:COLLECTION_SUMMARY P. falciparum parasites were cultured at 3% hematocrit in human O+ RBCs CO:COLLECTION_SUMMARY (Interstate blood bank, USA) and P. falciparum culture media comprising of CO:COLLECTION_SUMMARY RPMI1640 (Thermo Fisher Scientific) supplemented with 0.5% (w/v) Albumax II, CO:COLLECTION_SUMMARY 50mg/L hypoxanthine, 0.2% NaHCO3, 25mM HEPES and 10mg/L gentamycin (Fidock et CO:COLLECTION_SUMMARY al., 1998). Parasites were cultured at 37ºC in 5% O2, 5%CO2 and 90% N2. For the CO:COLLECTION_SUMMARY collection of RNA, proteins and metabolite extracts, parasite cultures at 3% CO:COLLECTION_SUMMARY hematocrit and 20 mL or 200 mL volumes were kept in T75 or T225 flasks CO:COLLECTION_SUMMARY respectively, with daily media changes. Parasite lines were genotyped by Sanger CO:COLLECTION_SUMMARY sequencing for the k13 gene to verify their identities before the start of an CO:COLLECTION_SUMMARY experiment. CO:SAMPLE_TYPE Parasite #TREATMENT TR:TREATMENT_SUMMARY Mycoplasma-free Cam3.IIC580Y and Cam3.IIWT parasites were doubly synchronized by TR:TREATMENT_SUMMARY 5% D-Sorbitol in each generation for at least two generations. 0-3 hpi early TR:TREATMENT_SUMMARY rings of each parasite line were treated for 3h at 350 nM or 70 nM DHA along TR:TREATMENT_SUMMARY with vehicle-treated 0.05% DMSO controls in two to three independent TR:TREATMENT_SUMMARY experiments. 24 hpi trophozoites were similarly treated with DHA or DMSO control TR:TREATMENT_SUMMARY in a single experiment for each parasite line and subsequently magnetically TR:TREATMENT_SUMMARY enriched using MACS CS columns on the SuperMACS™ II Separator (Miltenyi TR:TREATMENT_SUMMARY Biotec, Inc.) to remove uninfected RBCs. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The K13 mutant and WT ring-stage parasites were run in parallel for each SP:SAMPLEPREP_SUMMARY metabolomic experiment to allow direct comparisons of their metabolomic states SP:SAMPLEPREP_SUMMARY and the effects of DHA. Metabolites from saponin-lysed parasites were extracted SP:SAMPLEPREP_SUMMARY with cold methanol along with spike-in control [13C4, 15N1]-Aspartate (Cambridge SP:SAMPLEPREP_SUMMARY Isotope) as an internal LC/MS standard to correct for technical variation SP:SAMPLEPREP_SUMMARY arising from sample processing in the data analysis phase, as described SP:SAMPLEPREP_SUMMARY previously (Allman et al., 2016).Samples were injected on a Thermo Exactive Plus SP:SAMPLEPREP_SUMMARY Orbitrap in negative ion mode (Lu, W. et al., Anal. Chem. 2010.). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Phenomenex Synergi Hydro RP 100 A (100 x 2mm, 2.5um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Raw data files from the Thermo Exactive Plus orbitrap (.raw) were converted to a MS:MS_COMMENTS format compatible with our analysis software (.raw¡.mzXML) and spectral data MS:MS_COMMENTS (.mzXML files) were visualized in MAVEN. The labeled [13C4, 15N1]-Aspartate MS:MS_COMMENTS internal standard intensity was assessed for technical reproducibility. Peaks MS:MS_COMMENTS for each metabolite in the targeted library were identified based on proximity MS:MS_COMMENTS to standard retention time, the observed mass falling within 10 ppm of the MS:MS_COMMENTS expected m/z (calculated from the monoisotopic mass), and the signal/blank ratio MS:MS_COMMENTS (minimum, 10,000 ions). Based upon the above criteria, peaks were manually MS:MS_COMMENTS inspected and demarcated as good or bad based on peak shape. Peak areas were MS:MS_COMMENTS exported into an R working environment (http://www.R-project.org) to calculate MS:MS_COMMENTS log2 fold changes for each sample compared to an untreated control. Metabolites MS:MS_COMMENTS that were not reliably detected across 90% of all the trials were removed prior MS:MS_COMMENTS to additional analysis to minimize subsequent imputation bias. The peak areas MS:MS_COMMENTS for any remaining metabolites not detected were imputed to have 10,000 ions, and MS:MS_COMMENTS metabolites detected below background levels (negative after blank subtraction) MS:MS_COMMENTS were maintained as “0” prior to averaging and log2 calculation. Because our MS:MS_COMMENTS extraction method did not include a wash step we excluded metabolites found in MS:MS_COMMENTS the RPMI-based medium. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples MTZH4DM.1_t3 MTZH4DM.2_t3 MTZH4DM.3_t3 MTZH470.1_t3 MTZH470.2_t3 MTZH470.3_t3 MTZH4350.1_t3 MTZH4350.2_t3 MTZH4350.3_t3 MTZC2ND.1_t4 MTZC2ND.2_t4 MTZC2ND.3_t4 MTZC2DM.1_t4 MTZC2DM.2_t4 MTZC2DM.3_t4 MTZC270.1_t4 MTZC270.2_t4 MTZC270.3_t4 MTZC2350.1_t4 MTZC2350.2_t4 MTZC2350.3_t4 H4ND_t6 H4DM_t6 H4350_t6 C2ND_t6 C2DM_t6 C2350_t6 H4DM.1_t7 H4DM.2_t7 H4DM.3_t7 H470.1_t7 H470.2_t7 H470.3_t7 H4350.1_t7 H4350.2_t7 H4350.3_t7 C2DM.1_t7 C2DM.2_t7 C2DM.3_t7 C270.1_t7 C270.2_t7 C270.3_t7 C2350.1_t7 C2350.2_t7 C2350.3_t7 H4DM.1_t8 H4DM.2_t8 H4DM.3_t8 H470.1_t8 H470.2_t8 H470.3_t8 H4350.1_t8 H4350.2_t8 H4350.3_t8 C2DM.1_t8 C2DM.2_t8 C2DM.3_t8 C270.1_t8 C270.2_t8 C270.3_t8 C2350.1_t8 C2350.2_t8 C2350.3_t8 Factors Treatment:DMSO Treatment:DMSO Treatment:DMSO Treatment:70nM 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1780000 1680000 1480000 1790000 2020000 614000 770000 1050000 1370000 1310000 940000 UDP-N-acetyl-glucosamine 167734457.5 97592624.48 158063424 86584358.26 116967848.2 115919700.3 109765054.1 173466201.3 103111971.6 103000000 108000000 113000000 104000000 93700000 118000000 127000000 74900000 110000000 99400000 92100000 125000000 45300000 40200000 28800000 28700000 29900000 35500000 18500000 19600000 16900000 13700000 7800000 18000000 19100000 20900000 18900000 24100000 20200000 20300000 20800000 7760000 23600000 24800000 24800000 23700000 9040000 18200000 18600000 17400000 18600000 21000000 18600000 16200000 16900000 15500000 16700000 14600000 16200000 14000000 18300000 16600000 14700000 13900000 UDP-D-glucose 428173162.2 279095990.7 309164443.3 218578614.1 337470703 328415560.5 283013400.9 356196919.3 196560037.3 240000000 250000000 268000000 245000000 221000000 277000000 306000000 179000000 257000000 243000000 219000000 301000000 232000000 206000000 145000000 184000000 201000000 245000000 116000000 123000000 106000000 88800000 49600000 111000000 120000000 130000000 119000000 139000000 115000000 119000000 121000000 45500000 131000000 139000000 141000000 136000000 37300000 74500000 72600000 71600000 75700000 85800000 75700000 67700000 67600000 66200000 71600000 63900000 70300000 61300000 77500000 69300000 63800000 60900000 N-acetyl-glutamine 5220601.963 2403299.473 9911358.955 7094118.385 5317519.1 6417607.414 8904323.752 12301918.73 6845307.253 1630000 1670000 1070000 1280000 1290000 1510000 323000 153000 131000 238000 28100 188000 130000 162000 123000 110000 178000 79700 140000 36300 273000 90200 182000 94900 149000 111000 309000 227000 194000 217000 205000 151000 201000 243000 200000 289000 196000 237000 213000 193000 285000 214000 NAD+ 57800549.11 14615270.94 53786027.09 47740321.12 17681527.21 46291049.04 37364180.72 43973973.23 22372742.38 1270000 1480000 943000 1030000 212000 973000 1110000 1380000 1260000 1480000 1450000 1450000 1800000 673000 1520000 1760000 1530000 1610000 1670000 2180000 2070000 2110000 2550000 2720000 2580000 1850000 1880000 1890000 2160000 1690000 2110000 1890000 2050000 1730000 1810000 1730000 dihydroorotate 7306551.833 13785347.72 35973629.25 16241272.65 7532094.093 9686029.152 8671676.673 27750648.97 16932921.29 305000 818000 310000 909000 277000 689000 317000 239000 797000 496000 353000 483000 2720000 2430000 1960000 2600000 2420000 2350000 899000 1160000 696000 1340000 8530 1440000 1520000 1270000 1050000 1940000 1730000 1240000 1600000 1550000 2010000 1730000 1790000 1700000 fumarate 198652568 114219603.1 304435002.5 99699869.44 99699203.09 88502463.55 130705664.9 268688145 196057744.4 13700000 13900000 12100000 10300000 8010000 11800000 14700000 13500000 12600000 16500000 14000000 14100000 10500000 7890000 15900000 15200000 16400000 15100000 12700000 21200000 20100000 20200000 20600000 22000000 20400000 19500000 19000000 19500000 20400000 18600000 19800000 18900000 22100000 19100000 19600000 19700000 Acetylcarnitine 3510000 2750000 2890000 1970000 2260000 2580000 1140000 984000 1010000 911000 659000 1050000 1100000 1180000 1150000 1460000 1140000 1130000 454000 766000 1160000 1230000 1370000 995000 751000 1680000 1610000 1490000 969000 1370000 1290000 1480000 1480000 1640000 1330000 2020000 1400000 1380000 1710000 1680000 1520000 1350000 CDP 4884055.176 8865206.069 10130469.15 6106687.907 21899339.38 16332663.68 2585691.121 10688150.46 6016829.19 1150000 854000 1040000 922000 473000 1020000 1020000 1170000 1080000 1150000 845000 856000 970000 503000 1170000 1220000 1270000 1240000 351000 782000 887000 740000 650000 816000 869000 635000 782000 437000 584000 505000 603000 524000 664000 670000 636000 567000 UDP 10818867.65 32816839.57 37916216.27 25781659.28 81421526.78 61494923.44 6947190.138 42729628.05 25403358.13 3370000 2970000 2040000 4630000 4920000 6450000 1380000 1310000 1240000 1220000 555000 1340000 1370000 1440000 1560000 1740000 1200000 1290000 1920000 902000 2270000 1780000 1820000 1890000 624000 1390000 1720000 1260000 1050000 1370000 1430000 1260000 1370000 825000 908000 948000 961000 904000 1120000 1090000 1090000 1020000 orotate 2653333.973 5957775.568 5341583.652 3871584.35 6786432.51 7236551.869 1101842.004 11170614.77 4254149.774 406000 479000 327000 330000 111000 217000 304000 432000 304000 267000 362000 436000 448000 196000 514000 459000 456000 524000 1040000 901000 1010000 1240000 1530000 1520000 1810000 1050000 1030000 1700000 1780000 1160000 1190000 1190000 1350000 1250000 1260000 1100000 xanthosine-5-phosphate 1181405.364 2406993.501 3490439.434 1637003.253 2849495.185 2495952.786 1532946.939 4063257.426 1690100.404 928000 397000 873000 1140000 1290000 267000 660000 676000 246000 604000 300000 519000 342000 200000 237000 67300 109000 201000 251000 129000 314000 182000 201000 11200 8730 317000 288000 342000 333000 8040 151000 344000 272000 137000 165000 288000 202000 113000 188000 268000 285000 88800 76400 330000 351000 212000 148000 pyruvate 287836917 597154469.9 1063985750 411444039.6 654987790.6 820268076 139128341.1 840688323.8 883137635.7 215000000 202000000 138000000 180000000 157000000 210000000 24700000 27200000 15600000 16500000 9500000 14400000 18900000 20600000 13000000 14400000 27700000 30500000 44300000 7280000 27700000 28000000 26300000 41900000 32200000 21000000 25900000 31700000 48400000 32400000 47000000 20600000 22200000 32900000 46000000 27200000 28700000 34300000 34600000 31000000 38900000 34800000 uridine 643326.6972 1199437.11 1849695.7 1029026.48 1297430.09 2043585.209 282835.1022 1321395.431 1441867.546 219000 201000 326000 274000 440000 116000 322000 284000 308000 346000 112000 365000 10600 102000 112000 87100 98700 86900 80000 84700 92900 120000 114000 127000 135000 118000 147000 95300 66900 101000 lactate 2508389844 7170919224 12553898808 8598308072 8989705221 11648293062 1733752616 12588390131 7764856593 152000000 172000000 65400000 116000000 99100000 69600000 134000000 93500000 179000000 208000000 207000000 368000000 207000000 224000000 224000000 205000000 257000000 256000000 73500000 63100000 106000000 424000000 254000000 278000000 91600000 67700000 277000000 363000000 101000000 276000000 263000000 252000000 207000000 220000000 216000000 Acetyllysine 2674070.038 21219627.75 28125956.26 6011751.891 2236518.361 1850364.33 2126804.854 2186005.965 16231353.7 1320000 1060000 498000 523000 515000 500000 429000 461000 408000 316000 92700 354000 489000 487000 418000 560000 550000 518000 322000 79500 448000 505000 574000 535000 111000 428000 477000 380000 394000 403000 358000 358000 399000 386000 385000 461000 406000 323000 378000 337000 340000 324000 N-acetyl-L-ornithine 6738780.245 37572697.83 41389006.68 11329279.13 3241513.085 4421527.167 5951221.766 4430527.907 20967970.88 6100000 5130000 4910000 5850000 5180000 5190000 1710000 1910000 1260000 755000 1360000 1000000 3250000 3100000 2350000 1290000 1410000 1750000 1450000 1460000 1170000 783000 572000 941000 1050000 1010000 1000000 1500000 1480000 1360000 598000 539000 1150000 1080000 1250000 1120000 641000 1240000 1280000 952000 785000 958000 805000 814000 901000 962000 950000 1100000 621000 485000 842000 683000 690000 727000 DLH 15758978.45 93299343.64 90548840.46 24963685.59 7187660.504 8752576.689 15507123.22 857471.6991 46198408.54 16600000 18000000 16300000 15400000 16200000 14700000 5780000 4160000 4350000 3380000 3390000 3580000 37600 18700 59300 96500 8940 186000 151000 165000 72600 23000 74500 73200 58300 75700 289000 232000 258000 22400 149000 51900 70400 89500 109000 312000 272000 140000 146000 57000 49300 94400 73900 49100 85700 82300 6120 4310 4260 4900 18100 PVNF 2996323.453 22622791.8 18331472.12 4284429.302 724497.4335 770250.0391 2205129.346 70923.25323 11870751.89 2910000 3250000 2010000 2540000 2380000 1840000 110000 62600 128000 38400 22100 13600 181000 231000 7260 113000 174000 15100 112000 155000 196000 27300 14000 35800 34600 23000 47600 274000 185000 208000 15800 29300 30900 24600 33900 56700 147000 149000 14800 19000 19000 10000 62800 93700 68500 4810 5580 PEE 48175822.04 111757753.8 149083450.4 28254919.28 17619432.14 17842781.67 31880871.01 14149175.24 92259869.39 32500000 30600000 32800000 26100000 24200000 29600000 15800000 8740000 11200000 11500000 11300000 9760000 1470000 1450000 567000 1040000 1140000 533000 1130000 1240000 1140000 523000 383000 774000 727000 714000 674000 1820000 1430000 1410000 901000 344000 953000 866000 715000 790000 1330000 2620000 2430000 1640000 1120000 1570000 1660000 1590000 1650000 935000 823000 813000 429000 373000 475000 569000 527000 564000 PE 64253943.68 324875603.5 241716518.7 137232626.7 98809772.97 135216775.8 58496646.51 39433831.17 106465208.5 156000000 172000000 163000000 157000000 145000000 84000000 69300000 104000000 63800000 63600000 128000000 87300000 6520000 5730000 513000 3760000 4330000 3850000 3300000 3200000 759000 1560000 801000 683000 1940000 1780000 1900000 4980000 2580000 3820000 874000 2500000 2160000 2290000 1610000 3210000 13300000 13000000 8760000 2250000 5370000 5280000 8670000 10400000 2700000 1970000 5650000 1250000 1180000 2080000 2500000 2990000 2080000 PD 79523432.95 508386315.2 560892879.6 193204315.1 159919225.3 137456636.3 90007618.76 130525207.8 346298199.7 224000000 117000000 122000000 230000000 213000000 124000000 100000000 129000000 72600000 87700000 163000000 130000000 11500000 9120000 4550000 13300000 13200000 9270000 5380000 5050000 2270000 2370000 477000 1460000 1660000 1420000 1350000 5720000 4610000 6170000 2210000 1250000 2830000 3100000 2420000 1880000 4020000 18900000 17200000 12100000 6460000 7130000 7560000 10500000 11300000 5920000 6420000 9150000 3630000 2550000 3540000 3810000 4460000 2970000 SD 17049210.66 74273532.05 85923902.1 31901250.68 18082543.43 13148463.04 31161693.46 19600113.93 26224650.06 24900000 28400000 26800000 25500000 23700000 26800000 8340000 13700000 8110000 8610000 6630000 7350000 1550000 1390000 1100000 1700000 2200000 2320000 1010000 1310000 1150000 667000 423000 751000 1240000 1520000 1030000 1620000 1830000 1530000 138000 404000 1170000 1460000 1640000 1170000 472000 1680000 1680000 1360000 393000 877000 903000 1150000 1120000 633000 366000 1210000 446000 327000 831000 785000 882000 617000 DLS 24375383.9 119822668.2 111158964.7 23208121.35 11277894.49 11105375.95 16638794.57 1480529.293 69295013.01 64100000 65600000 69400000 54300000 46800000 73100000 20400000 10700000 15100000 11300000 9920000 13300000 2630000 2600000 421000 2250000 1940000 640000 183000 203000 90600 32800 11500 89400 35800 46800 46500 264000 172000 264000 101000 4290 73000 54300 70700 10200 1210000 2590000 2370000 1260000 1200000 1270000 1060000 1070000 1170000 1390000 1420000 1270000 406000 376000 412000 418000 375000 415000 taurine 315332.8489 3535056.587 4400093.836 17682.60906 5818226.123 8394012.652 519933.9789 552000 1690000 1090000 1800000 1740000 391000 1110000 2030000 1570000 721000 760000 431000 5300000 2890000 4990000 4190000 5200000 5240000 5760000 4980000 5980000 7070000 3720000 3110000 193000 8000000 5740000 3290000 5320000 2100000 376000 2070000 2360000 1210000 126000 914000 592000 947000 1980000 602000 422000 2740000 410000 396000 1080000 817000 947000 691000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 2-dehydro-D-gluconate IDP 2-oxo-4-methylthiobutanoate phenylpyruvate ADP-D-glucose fructose-1,6-bisphosphate Sedoheptoluse bisphosphate aconitate glucosamine tyrosine 2-Hydroxy-2-methylbutanedioic acid GDP 4-hydroxyphenyllactate malate acetylphosphate UDP-D-glucuronate 3-phosphoglycerate acetyl-CoA phosphoenolpyruvate glutathione disulfide xylose/ribose 6-phospho-D-gluconate 2,3-Diphosphoglyceric acid Pyrophosphate 4-Pyridoxic acid dGDP dGTP IMP acetyl-aspartate Kynurenic acid indole methionine Guanidoacetic acid valine pantothenate proline citrate/isocitrate biotin leucine/isoleucine pyridoxine glycodeoxycholic acid D-sedoheptulose-1/7-phosphate Phenyllactic acid tryptophan riboflavin xanthine folate Citraconic acid hypoxanthine guanine ornithine N-carbamoyl-L-aspartate LD arginine glutamine asparagine serine histidine threonine hydroxyproline DL-Pipecolic Acid a-ketoglutarate N-acetyl-glutamate 4-phosphopantothenate cyclic-AMP aspartate Inositol phenylalanine FAD NADP+ Pyroglutamic acid Octoluse Bisphosphate UDP-N-acetyl-glucosamine UDP-D-glucose N-acetyl-glutamine NAD+ dihydroorotate fumarate Acetylcarnitine CDP UDP orotate xanthosine-5-phosphate pyruvate uridine lactate Acetyllysine N-acetyl-L-ornithine DLH PVNF PEE PE PD SD DLS taurine METABOLITES_END #END