#METABOLOMICS WORKBENCH DovileAnderson_20221215_144926 DATATRACK_ID:3650 STUDY_ID:ST002412 ANALYSIS_ID:AN003932 PROJECT_ID:PR001552 VERSION 1 CREATED_ON December 19, 2022, 8:20 am #PROJECT PR:PROJECT_TITLE Metabolic effects of the protein kinase R PR:PROJECT_TYPE Untargeted LCMS metabolomics PR:PROJECT_SUMMARY Spleen-derived macrophage from WT or Eif2ak2-/- (gene encoding PKR protein PR:PROJECT_SUMMARY kinase) mice are treated with a synthetic RNA mimetic PR:PROJECT_SUMMARY (polyinosinic:polycytidylic acid) to activate the kinase and metabolites were PR:PROJECT_SUMMARY collected for analysis. The data identified 325 putative metabolites in the cell PR:PROJECT_SUMMARY extracts, with a large number of significant differences between the Eif2ak2- /- PR:PROJECT_SUMMARY and WT sample groups. Metabolite levels are predominantly suppressed in the WT PR:PROJECT_SUMMARY compared to the Eif2ak2-/- cells, with depletion of specific metabolites in PR:PROJECT_SUMMARY amino acid, carbohydrate, lipid and nucleotide pathways, while several amino PR:PROJECT_SUMMARY acid metabolites were significantly elevated in the WT cells compared to the PR:PROJECT_SUMMARY Eif2ak2-/-. The changes appear to delineate a pseudo-starvation response in the PR:PROJECT_SUMMARY WT cells. Phosphate energy metabolism is altered with decreased creatine and PR:PROJECT_SUMMARY phosphocreatine and a compensatory increase in phosphorylated guanidinoacetate PR:PROJECT_SUMMARY in the WT compared to the Eif2ak2- /- cells. There appears to be a constraint in PR:PROJECT_SUMMARY glycolysis in the WT cells, most clearly in the pentose phosphate pathway. PR:INSTITUTE Hudson PR:DEPARTMENT CIIID PR:LABORATORY Molecular Immunology PR:LAST_NAME Sadler PR:FIRST_NAME Anthony PR:ADDRESS 27-31 Wright St, Clayton, VIC 3168, Australia PR:EMAIL Anthony.sadler@hudson.org.au PR:PHONE +61 4 85722722 PR:FUNDING_SOURCE NHMRC grants (1143839, 1043398) and a philanthropic Perpetual Trusties grant PR:FUNDING_SOURCE (CF07/2408) and a philanthropic Perpetual IMPACT grant. PR:PUBLICATIONS Suppression of the nucleic acid precursor ribose 5-phosphate by RNA-mediated PR:PUBLICATIONS antiviral immunity PR:CONTRIBUTORS Pushpack Bhattacharjee, Die Wang, Dovile Anderson, Joshua N. Buckler, Eveline de PR:CONTRIBUTORS Geus, Feng Alex Yan, Galina Polekhina, Ralf Schittenhelm, Darren J. Creek, PR:CONTRIBUTORS Lawrence D. Harris, Anthony J. Sadler #STUDY ST:STUDY_TITLE Metabolic effects of the protein kinase R ST:STUDY_TYPE Biomedical research ST:STUDY_SUMMARY Spleen-derived macrophage from WT or Eif2ak2-/- (gene encoding PKR protein ST:STUDY_SUMMARY kinase) mice are treated with a synthetic RNA mimetic ST:STUDY_SUMMARY (polyinosinic:polycytidylic acid) to activate the kinase and metabolites were ST:STUDY_SUMMARY collected for analysis. The data identified 325 putative metabolites in the cell ST:STUDY_SUMMARY extracts, with a large number of significant differences between the Eif2ak2- /- ST:STUDY_SUMMARY and WT sample groups. Metabolite levels are predominantly suppressed in the WT ST:STUDY_SUMMARY compared to the Eif2ak2-/- cells, with depletion of specific metabolites in ST:STUDY_SUMMARY amino acid, carbohydrate, lipid and nucleotide pathways, while several amino ST:STUDY_SUMMARY acid metabolites were significantly elevated in the WT cells compared to the ST:STUDY_SUMMARY Eif2ak2-/-. The changes appear to delineate a pseudo-starvation response in the ST:STUDY_SUMMARY WT cells. Phosphate energy metabolism is altered with decreased creatine and ST:STUDY_SUMMARY phosphocreatine and a compensatory increase in phosphorylated guanidinoacetate ST:STUDY_SUMMARY in the WT compared to the Eif2ak2- /- cells. There appears to be a constraint in ST:STUDY_SUMMARY glycolysis in the WT cells, most clearly in the pentose phosphate pathway. ST:INSTITUTE Hudson ST:DEPARTMENT CIIID ST:LABORATORY Molecular Immunology ST:LAST_NAME Sadler ST:FIRST_NAME Anthony ST:ADDRESS 27-31 Wright st, Clayton, VIC 3168 ST:EMAIL Anthony.sadler@hudson.org.au ST:PHONE +61 4 85722722 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS NA ST:NUM_MALES NA ST:NUM_FEMALES NA ST:STUDY_COMMENTS KO vs WT ST:PUBLICATIONS Suppression of the nucleic acid precursor ribose 5-phosphate by RNA-mediated ST:PUBLICATIONS antiviral immunity #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN Spleen-derived macrophage from WT or Eif2ak2-/- SU:AGE_OR_AGE_RANGE NA SU:WEIGHT_OR_WEIGHT_RANGE NA SU:HEIGHT_OR_HEIGHT_RANGE NA SU:GENDER Not applicable #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 - C220181016_Blank_1 treatment:injection blank RAW_FILE_NAME=C220181016_Blank_1 SUBJECT_SAMPLE_FACTORS - C220181016_Blank_2 treatment:injection blank RAW_FILE_NAME=C220181016_Blank_2 SUBJECT_SAMPLE_FACTORS - C220181016_Blank_3 treatment:injection blank RAW_FILE_NAME=C220181016_Blank_3 SUBJECT_SAMPLE_FACTORS - C220181016_Blank_4 treatment:injection blank RAW_FILE_NAME=C220181016_Blank_4 SUBJECT_SAMPLE_FACTORS - C220181610_Extr_blank_1 treatment:Extraction blank RAW_FILE_NAME=C220181610_Extr_blank_1 SUBJECT_SAMPLE_FACTORS - C220181610_PKR_Null_1 treatment:PKR knockout RAW_FILE_NAME=C220181610_PKR_Null_1 SUBJECT_SAMPLE_FACTORS - C220181610_PKR_Null_2 treatment:PKR knockout RAW_FILE_NAME=C220181610_PKR_Null_2 SUBJECT_SAMPLE_FACTORS - C220181610_PKR_Null_3 treatment:PKR knockout RAW_FILE_NAME=C220181610_PKR_Null_3 SUBJECT_SAMPLE_FACTORS - C220181610_PKR_Null_4 treatment:PKR knockout RAW_FILE_NAME=C220181610_PKR_Null_4 SUBJECT_SAMPLE_FACTORS - C220181610_PKR_Null_5 treatment:PKR knockout RAW_FILE_NAME=C220181610_PKR_Null_5 SUBJECT_SAMPLE_FACTORS - C220181016_QC_1 treatment:pooled QC RAW_FILE_NAME=C220181016_QC_1 SUBJECT_SAMPLE_FACTORS - C220181016_QC_2 treatment:pooled QC RAW_FILE_NAME=C220181016_QC_2 SUBJECT_SAMPLE_FACTORS - C220181016_QC_3 treatment:pooled QC RAW_FILE_NAME=C220181016_QC_3 SUBJECT_SAMPLE_FACTORS - C220181016_QC_4 treatment:pooled QC RAW_FILE_NAME=C220181016_QC_4 SUBJECT_SAMPLE_FACTORS - C220181610_WT_1 treatment:WT RAW_FILE_NAME=C220181610_WT_1 SUBJECT_SAMPLE_FACTORS - C220181610_WT_2 treatment:WT RAW_FILE_NAME=C220181610_WT_2 SUBJECT_SAMPLE_FACTORS - C220181610_WT_3 treatment:WT RAW_FILE_NAME=C220181610_WT_3 SUBJECT_SAMPLE_FACTORS - C220181610_WT_4 treatment:WT RAW_FILE_NAME=C220181610_WT_4 SUBJECT_SAMPLE_FACTORS - C220181610_WT_5 treatment:WT RAW_FILE_NAME=C220181610_WT_5 #COLLECTION CO:COLLECTION_SUMMARY Exogenous genes were stably expressed and endogenous gene expression suppressed CO:COLLECTION_SUMMARY in murine macrophages by transduction with lentiviral constructs. Gene open CO:COLLECTION_SUMMARY reading frames were cloned as NheI-BamHI (New England Biolabs) fragments in the CO:COLLECTION_SUMMARY plentiCRISPR v2-Blast (Mohan Babu, Addgene plasmid # 83480; CO:COLLECTION_SUMMARY http://n2t.net/addgene:83480; RRID: Addgene_83480). Knockdown of endogenous CO:COLLECTION_SUMMARY transcripts was achieved with short hairpin RNA cloned into pLKO.1-puro. CO:COLLECTION_SUMMARY Lentiviral particles were packaged using a Lenti-X mix (Takara) by transfection CO:COLLECTION_SUMMARY of the plasmid components into HEK293FT cells with Lipofectamine 2000 CO:COLLECTION_SUMMARY (Invitrogen). The culture supernatant was collected after 48 hours, centrifuged CO:COLLECTION_SUMMARY at 10 000 g, then pipetted onto adherent macrophages. Transduced cells were CO:COLLECTION_SUMMARY isolated over 2-3 month by increasing selection (from 1 to 20 ug/mL) with CO:COLLECTION_SUMMARY puromycin (Thermo Fisher Scientific) and/or blasticidin (InvivoGen), for CO:COLLECTION_SUMMARY pLKO-1-puro-shRNA and plentiCRISPR v2-blast, respectively. Recombinant cells CO:COLLECTION_SUMMARY were maintained with antibiotics in Dulbecco’s modified Eagle’s Medium CO:COLLECTION_SUMMARY (DMEM, GibCo) supplemented with 10% foetal bovine serum (Bovogen) in a CO:COLLECTION_SUMMARY humidified 5% CO 2 incubator at 37 °C. Growth on different carbon sources was CO:COLLECTION_SUMMARY tested by plating 6x10 3 cells per well of a 24 well plate with glucose free CO:COLLECTION_SUMMARY DMEM (ThermoFisher Scientific) supplemented with 10% FBS (not dialysed), 20 CO:COLLECTION_SUMMARY ug/mL puromycin and 20 uM of each sugar. After 72 hours the cells were lifted CO:COLLECTION_SUMMARY with trypsin and counted by automation (Countess, Invitrogen). CO:SAMPLE_TYPE Macrophages #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Adherent macrophages were lifted with trypsin, suspended in PBS and 2x10 6 cells SP:SAMPLEPREP_SUMMARY were collected by centrifugation. The cell pellet was rinsed in 10 mL ice cold SP:SAMPLEPREP_SUMMARY 0.9% NaCl in water at 4 °C pelleted, then resuspended in 200 L of 4 °C SP:SAMPLEPREP_SUMMARY extraction solvent (a 1:3:1 ratio of chloroform, methanol and water). The sample SP:SAMPLEPREP_SUMMARY was subjected to three freeze-thaw cycles then mixed by vortex for 30 minutes at SP:SAMPLEPREP_SUMMARY 4 °C and cell debris was removed by centrifugation at 20,000g for 10 minutes at SP:SAMPLEPREP_SUMMARY 4 °C. The cleared supernatant was transferred (180 uL) and frozen at -80°C SP:SAMPLEPREP_SUMMARY until LCMS analysis. SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY pHILIC chromatography at pH9 using Orbitrap high resolution accurate mass MS CH:CHROMATOGRAPHY_SUMMARY detection with posneg switching CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 4.6mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile 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:COLUMN_PRESSURE 60 bar at starting conditions CH:INJECTION_TEMPERATURE 4 C CH:INTERNAL_STANDARD CAPS, CHAPS, PIPES CH:ANALYTICAL_TIME 32 min CH:CAPILLARY_VOLTAGE 3.5 kV CH:OVEN_TEMPERATURE 25 C CH:WASHING_BUFFER syringe wash 50% IPA CH:SAMPLE_LOOP_SIZE 25 uL CH:SAMPLE_SYRINGE_SIZE 25 uL CH:RANDOMIZATION_ORDER yes #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 17/10/2018 AN:ANALYSIS_PROTOCOL_FILE PQMS3-MBPF-WIN-0501_analysis.pdf AN:ACQUISITION_PARAMETERS_FILE Metabolomics_pHILIC_Parkville_v1.pdf AN:DATA_FORMAT .RAW #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS .raw files containing both pos and neg data (produced by using polarity MS:MS_COMMENTS switching) were converted to a readable format .mzxml, these files were combined MS:MS_COMMENTS and features aligned. Compiled data matrix was imported to IDEOM for metabolite MS:MS_COMMENTS ID and filtering. MS:CAPILLARY_VOLTAGE 3.5 kV MS:COLLISION_GAS NA MS:ION_SOURCE_TEMPERATURE 120 C MS:MASS_ACCURACY 1-2 ppm #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples C220181016_Blank_1 C220181016_Blank_2 C220181016_Blank_3 C220181016_Blank_4 C220181610_Extr_blank_1 C220181610_PKR_Null_1 C220181610_PKR_Null_2 C220181610_PKR_Null_3 C220181610_PKR_Null_4 C220181610_PKR_Null_5 C220181016_QC_1 C220181016_QC_2 C220181016_QC_3 C220181016_QC_4 C220181610_WT_1 C220181610_WT_2 C220181610_WT_3 C220181610_WT_4 C220181610_WT_5 Factors treatment:injection blank treatment:injection blank treatment:injection blank treatment:injection blank treatment:Extraction blank treatment:PKR knockout treatment:PKR knockout treatment:PKR knockout treatment:PKR knockout treatment:PKR knockout treatment:pooled QC treatment:pooled QC treatment:pooled QC treatment:pooled QC treatment:WT treatment:WT treatment:WT treatment:WT treatment:WT (R)-2-Hydroxyglutarate 58580 35405 40585 35505 55080 2826787 3198475 4566972 1864725 2661820 3936661 4024397 3031512 3740026 847565 844402 810489 337327 882146 (S)-2-Acetolactate 25320 23838 24867 25764 25150 70090 67466 113034 77595 147843 68871 61672 56394 78246 37300 35163 48321 43350 45677 (S)-Lactate 29786 32220 28630 0 114603 432117 537857 883588 225594 418525 327398 235518 211407 251059 266941 208485 380240 49534 293204 (S)-Malate 88080 82166 83297 73815 94800 45904124 41073364 38346972 24781594 25842358 26495118 25987750 20471230 26104038 26319662 32468070 16424074 10735779 17848764 [FA (24:0)] 15Z-tetracosenoic acid 0 0 0 0 0 886359 1033543 1108225 905945 901761 2050945 828927 675546 956331 807347 648879 671811 529580 754343 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 34220 39982 31497 32561 34454 2736035 4282617 6088661 1658601 2562410 2369027 3513825 2583939 2490110 2009431 1872431 3033398 450403 1558490 [PE(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 0 0 0 0 0 351990 298007 387896 283090 460003 0 764706 678093 841764 654218 708067 717308 431236 315780 [PR] Farnesyl pyrophosphate 0 0 0 0 0 0 51077 91727 0 0 176562 107422 71400 99371 0 0 57177 0 0 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 0 0 0 0 0 1096665 1137684 1070332 1391512 656678 1159254 1084501 910673 1115715 1052228 1201063 1257003 582852 906379 [SP (24:0)] N-(tetracosanoyl)-sphing-4-enine-1-phosphate 0 0 0 0 0 675363 553070 430255 651208 686276 0 883477 625614 963372 605176 668029 433689 772514 794074 [SP] Sphinganine-1-phosphate 0 0 0 0 0 91161 265357 450144 128089 241060 20833 84659 106368 127870 0 0 0 0 0 [ST (12:0) homo-seco-cholestatrien-tetrol 324564 111043 259925 191755 1803368 1044865 1285148 1283964 1613173 1591464 483055 1477702 1713907 1738808 1234672 1417165 1377385 1833910 1493148 [ST (12:0) homo-seco-cholestatrien-tetrol_1 192389 68776 213054 94432 1713609 502385 802271 679478 620936 651431 90697 963161 1262005 1399088 870473 966794 946446 1298981 1135126 [ST (18:3)] cholest-5-en-3beta-yl (9Z,12Z,15Z-octadecatrienoate) 0 0 0 0 0 0 0 0 0 0 128405 124817 56267 73453 186181 171599 143974 83926 209963 1,4-Bis(2-ethylhexyl) sulfosuccinate 0 0 0 0 47996 81022 0 0 0 0 806349 653358 577624 721144 0 0 0 0 0 1,8-Diazacyclotetradecane-2,9-dione 821118 573725 642665 633437 1840709 1670790 1558977 1891846 1500552 1512740 6270930 2104709 2213002 2203553 1667024 1710947 1948465 1544373 1600271 1-O-Hexadecyl-sn-glycerol 0 0 0 0 0 615520 970528 1216169 774339 614095 568341 348354 345525 491594 0 0 0 0 0 2',3'-Cyclic UMP 0 0 0 0 0 13694 29495 43851 208657 36873 71014 79577 63429 110278 28286 8987 41804 23381 30578 2,3-Dimethylmaleate 32202 25731 41458 25638 37035 42206 48147 28580 32057 53284 183310 63110 36128 56998 30468 62230 29060 27251 31526 2-Ethylhexyl phthalate 49207 61306 59360 62152 149122 493902 441721 515704 68232 459259 352592 478264 244660 610216 397008 342556 325371 127998 153126 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 19488 18925 19189 21881 19976 72570 82616 65362 48249 68247 61500 106278 70860 125244 52268 87460 153939 28208 54393 2-Oxoglutarate 10806 4535 6091 5530 11847 2045280 1795083 1950805 1039164 1649864 2006425 1928796 1626779 1980354 758471 807062 646854 392612 769265 2-phosphono-3-sulfoproprionate 0 0 0 0 5437 12244 13725 0 0 0 559902 600276 438126 538751 7007 18280 0 0 0 3-(4-Hydroxyphenyl)lactate 0 0 0 0 0 64672 149975 198214 49154 99199 196767 144367 124626 94733 93484 48220 146982 0 97985 3-(Methylthio)propionic acid 0 0 0 0 19889 194144 156760 67401 88165 84893 0 4875 0 27199 159793 158486 93581 78612 85994 3'-AMP 0 0 0 0 0 185048 186475 141641 102131 115245 72068 101002 115781 131057 105902 191689 97092 60622 135452 3-Methylbutanoic acid 363527 413702 373906 366732 407843 342815 326061 407544 345948 501136 643426 399699 467241 553692 390614 365445 425835 359021 372774 3-Methylbutanol 3874 0 0 0 42593 129920 118028 172520 0 0 119280 88557 67131 127339 117574 130836 166687 0 0 3-sulfopropanoate 113464 51170 60849 52933 110713 399023 324171 224184 97278 48733 372651 871622 780069 830115 64668 202335 44701 45903 85017 3-sulfopropanoate_1 49798 53561 45987 55112 58201 172464 172221 222569 156001 145339 156134 178923 127078 175594 134588 171704 188248 104944 127946 4-Hexyloxyphenol 14493 16511 15406 16900 173014 369482 224553 181884 307643 344967 346873 638454 480798 617006 179881 366420 187055 149037 212424 4-Methyl-2-oxopentanoate 28129 24592 41485 22711 35533 185702 248405 311758 92002 135380 330902 172378 191760 182788 198212 136267 250227 115057 135783 6-Phospho-D-gluconate 0 0 0 0 0 109011 87634 102761 38981 72845 35578 46863 33251 50115 33222 31227 35655 0 16258 8-Amino-7-oxononanoate 54815 0 43169 0 84680 60230 86690 108984 125703 64523 253538 149353 128945 140311 97006 91238 148199 37644 74383 Ala-Cys-His 0 0 0 0 0 0 110832 132706 0 15769 52012 95474 73230 124051 256774 181302 376289 0 252586 Ala-Lys-Lys-Val 304940 279095 252448 253585 1542645 1602317 1684832 2106711 1778929 1916360 1116457 1868491 1800825 1868856 1638293 1572413 1825360 1584299 1807903 Ala-Lys-Lys-Val_1 207269 206823 215494 236197 262335 347911 237415 242600 354340 260738 321508 380598 293007 383049 313252 285046 245826 228203 264961 Ala-Lys-Lys-Val_2 163802 165156 159089 161107 212173 157293 156809 172152 160273 185396 291664 329754 348021 329998 148346 213029 178384 165021 195041 Butanoic acid 25636 27601 18813 0 54687 0 0 30652 71945 27198 148401 53999 44730 56769 27013 29930 0 51722 26367 Capryloylglycine 103924 123230 108820 0 137964 83811 83313 120683 105577 95342 141101 157718 147957 226811 54552 93384 94808 97968 89184 Chelilutine 0 0 0 0 0 0 0 0 104616 123335 115636 77699 66880 59536 0 0 0 104461 132271 CMP 0 0 0 0 0 72835 106389 99672 92447 264749 161121 174720 150685 158220 50912 59005 69769 26531 119804 CoA 0 0 0 0 0 1820681 1421703 1856518 1373130 1464381 0 1243308 983999 1125038 951838 1023962 1464204 734189 1405515 Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide 0 0 0 0 0 0 0 0 0 0 47143 80665 118947 99137 0 0 0 0 0 D-Arabinonate 27847 28373 23943 31295 32060 468820 572529 906111 387560 570900 374768 564522 394900 440637 370718 312404 430361 134548 297236 dCTP 0 0 0 0 0 199929 131999 116100 132620 91348 226336 226095 146028 230401 381616 261618 171012 107036 150229 Decanoic acid 177276 184735 188909 208796 860755 858666 454908 638888 534574 476067 2206180 963920 697043 1140331 595197 578184 688051 284761 523312 D-Gluconic acid 10963 6990 12085 7244 11927 3127371 2967789 4593658 2446932 2423038 684461 1547492 1035428 1577005 333676 299989 464730 133369 233871 Dimethyl adipate 8560 12796 14072 16002 259387 233610 213103 221441 17669 17367 35628 123257 127947 126287 227152 191056 218138 27518 13824 D-myo-Inositol 1,2-cyclic phosphate 0 0 0 0 0 60484 67893 49550 18070 31886 101821 115705 86644 115463 117106 112534 145643 36416 266873 D-O-Phosphoserine 268476 378779 280191 368243 381360 318672 352130 599766 385144 434787 274087 484488 391135 1154047 499302 305947 430218 364601 396213 D-Ribulose 1,5-bisphosphate 0 0 0 0 0 47667 69520 84097 24061 45511 199734 179018 116635 175691 183953 113252 222349 11064 202445 D-Ribulose 5-phosphate 0 0 0 0 0 36927 48858 79814 55052 48403 101555 118639 103105 112762 85519 50413 145265 0 111314 D-Sedoheptulose 7-phosphate 0 0 0 0 0 251856 339606 503436 152977 203807 270523 285172 231566 307364 99119 116207 180044 26009 117728 FA (18:1) 234688 309542 254914 268640 2867542 7244068 9535711 14392598 7010138 11154039 13224925 9007221 7104574 9930855 7316490 6881977 9265937 4535353 10351156 FA (8:0) octanoic acid 201787 196204 200511 221781 1870908 805414 779162 916942 502675 391439 4128550 883993 777522 998627 778482 842738 863004 365926 434510 FA hydroxy(9:0) hydroxy-nonanoic acid 22938 17054 26676 31920 46874 35990 74971 62439 21303 56634 295587 61374 46520 49642 54680 88887 109483 33739 63317 FA methyl(14:0) dodecanedioic acid 36482 22411 28128 28941 48249 81406 85391 149852 97905 119617 0 115353 97220 139047 98684 91608 85386 60053 188163 FA methyl(6:0) 59802 36887 56975 55255 1029158 244196 222008 226397 139729 127821 448273 217417 227600 258585 195717 213717 228129 113404 142669 FA methyl(8:0) 386760 416075 396735 399437 5813165 2809520 2248159 2774750 1818546 1633826 12010302 3036665 2531207 3416124 2225275 2289463 2697408 988195 1653456 FAD 0 0 0 0 0 67048 33141 70574 67593 70659 184700 119476 109424 74081 67748 57412 72502 0 84422 Ganglioside GM1 (18:1/16:0) 0 0 0 0 0 220485 194584 158766 241130 268374 0 148753 142756 173544 174750 161037 126933 125441 182563 GDP-L-fucose 0 0 0 0 0 213694 220542 280293 135939 242919 250117 232532 183839 268979 209324 242016 322188 107203 296844 Glycerol 4577 0 0 0 45589 0 0 0 0 0 19255 15069 15638 0 0 0 0 0 0 Glycerone phosphate 0 0 0 0 0 131697 80129 13135 0 0 106336 104619 83225 92583 31313 46478 0 0 12359 Glycerophosphoglycerol 0 0 0 0 4995 2787238 2155086 2921974 2217862 3251338 1004930 1724485 1354748 1703044 552406 714743 1123714 343964 832285 GMP 0 0 0 0 0 180976 287133 272129 148659 347589 237409 226453 192273 253614 39638 67472 42648 26397 86613 Hexanoic acid 101880 91148 96921 108521 1816262 638611 623443 634609 459647 467137 811151 789829 708945 784854 571329 553922 667732 460062 517227 Hexose phosphate 4433 0 0 0 5399 380322 429845 554780 144268 341387 356080 384107 317147 371858 120135 115045 111755 34122 99449 Hinokitiol glucoside 0 0 0 0 63938 100856 75107 83824 102813 69184 14387 135016 84583 124435 56313 58882 73931 67064 61349 Ile-Ile-Ile-Val 136851 0 60578 0 162398 47477 113996 84028 100126 85300 151748 173505 167816 147534 102886 98393 88595 88280 87465 Ile-Ile-Lys-Pro 1155454 1129828 1101369 1110996 1167285 1295870 1241501 1287818 1237134 1580504 510906 1358498 1303370 1480597 1127810 1233603 1382712 1260323 1330216 Ile-Ile-Lys-Pro_1 1202061 1159223 1111857 1124416 1223520 1293040 1322790 1460704 1248133 1520342 839467 1196250 1270041 1236155 1258748 1321469 1545603 1263161 1409771 Itaconate 24742 23632 28570 24957 30057 900072 745388 1083567 700948 3551406 992463 1138002 911750 1072324 572843 485481 471399 114225 537638 L-Cladinose 5430 0 0 0 17056 75537 79326 96766 186584 96973 84302 87935 74728 97126 78466 79680 106401 56332 123980 Leucodelphinidin 0 0 0 0 0 205884 223216 157520 94219 128966 286089 39688 47406 29269 207289 150086 201934 88558 124184 L-Fuculose 1-phosphate 0 0 0 0 0 256668 151727 113063 111401 144073 107419 229331 223621 256284 108048 120514 285729 36866 252214 L-gamma-glutamyl-L-isoleucine 0 0 0 0 0 104877 111691 52255 87471 0 186025 119205 119130 79984 79721 120709 89224 63723 141618 LysoPE(16:1) 0 0 0 0 0 55220 25452 47363 40851 97891 0 82523 83828 105755 53785 48176 57584 24032 43212 LysoPE(18:1) 0 0 0 0 0 344843 250848 355882 302319 421411 0 516138 496817 661894 485119 463490 539295 277193 300755 Mannitol 21954 17284 18528 17319 543724 1678829 2033971 2133695 1723809 1602500 1220517 3435699 2155814 3506661 4030166 3020663 4419567 1462432 2840984 N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 0 0 0 0 0 1526891 1269224 1372128 1489338 1562861 5668318 2155789 2007288 2391279 1663400 1752876 1877555 1903837 1935676 N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine_1 0 0 0 0 0 50823 37005 71476 39279 23237 568930 219265 109884 188485 89266 85053 112532 24852 26056 N4-(Acetyl-beta-D-glucosaminyl)asparagine 0 0 0 0 0 97651 116681 148614 105187 117923 308441 348754 286625 338352 126037 148837 182940 73393 153682 N-Acetyl-D-glucosamine 6-phosphate 0 0 0 0 0 105382 98107 91476 73644 96364 142883 284872 229802 254599 201781 243659 222568 133870 267806 N-Acetyl-L-aspartate 3527 0 4687 3947 5846 253104 283619 656619 401193 362781 284562 382482 344828 478530 93260 111416 138927 71425 141980 N-Acetylneuraminate 0 0 0 0 0 69457 78119 106574 41769 58954 95194 149415 116419 115055 136440 110873 218605 74623 88745 N-Acetyl-O-acetylneuraminate 0 0 0 0 0 56734 109333 165706 88589 72135 106972 72723 61821 44735 0 0 0 0 0 N-Carbamyl-L-glutamate 0 0 0 0 0 111000 104571 73566 57251 43152 183444 173174 135606 190470 74157 83937 38071 33437 63794 N-Heptanoylglycine 40087 25470 38259 38326 48141 76472 85953 85250 58800 49367 460633 106743 89097 99931 66226 83790 81054 39029 43218 N-Nonanoylglycine 85849 61608 70210 78041 87511 93818 168038 142428 73133 84745 160510 137874 105094 117423 128050 108581 127455 58538 213215 Norathyriol 0 0 0 0 0 272034 332651 247857 411941 275880 254787 68302 76615 79267 461198 690298 469834 583222 536897 O-Acetyl-L-serine 13697 0 0 0 8264 39124 60089 34788 30156 0 813335 1299658 1018880 433907 783711 907217 535481 237493 459234 Octadecanoic acid 1516525 2277134 5367159 1969864 613187648 340747104 229322768 280804608 317592992 279816928 896928256 503763200 447186816 536227424 316992960 269489792 264693136 408727168 327193664 Orotidine 0 0 0 0 0 826099 968299 978911 754072 572414 797282 2108563 1538377 1443633 1913996 2020460 2558648 748432 1396286 PA(40:2) 30031 0 0 0 56806 0 0 0 0 0 100726 80644 109441 59927 0 0 0 0 0 P-DPD 0 0 0 0 0 167465 264656 374980 295459 254401 204704 422066 313888 355226 539117 311967 865979 94609 630453 PG(36:2) 0 0 0 0 0 13351408 10804242 16154010 10754860 22396514 17590832 9424604 8341624 10358170 4970878 5294634 7344534 3170647 6479095 Phenylpropanoate 6263 0 6977 0 100736 132238 110713 210307 153727 153946 668166 269404 273460 235191 103504 153631 216487 89228 191176 Phosphoenolpyruvate 0 0 0 0 0 1056969 834155 533279 394653 456182 650195 790746 581805 740196 749527 931254 1166933 175717 588736 Phosphoguanidinoacetate 0 0 0 0 0 109158 123394 144732 76763 61103 243672 243672 191878 220992 232634 402238 356739 86017 199869 Phytuberin 267526 267808 268881 271166 1104120 2656104 2516552 2596037 2518080 2490261 1723124 2209290 1900385 2790187 1903482 2460083 4124133 1248131 2050629 PI(40:3) 0 0 0 0 843906 683494 640389 819079 592890 492683 1005616 725381 566583 721853 584082 555440 644427 422179 630854 PIP2(38:3) 0 0 0 0 0 181535 182220 151091 175903 194331 0 55190 33077 40612 259785 280694 266481 200299 391473 PIP2(38:4) 0 0 0 0 0 92572 45183 84829 71758 89674 305839 139302 129227 160190 208079 125841 173704 73240 191481 PS(20:0/0:0) 950334 459053 854848 473182 1263046 582015 730968 987143 1196980 1264933 886429 1389474 1265978 1444036 496328 704482 948066 879237 889180 PS(36:1) 0 0 0 0 0 10183746 8729737 11689982 11048364 11931409 23598900 10017348 9528134 11080195 8053760 7980417 9633347 6250204 9103197 PS(O-36:2) 0 0 0 0 0 2782333 2145718 2568695 3010788 2775710 3478592 3260408 392264 3063591 2727434 2504288 2546267 2099702 3263272 Pyridoxine phosphate 0 0 0 0 0 245212 84317 70987 125518 38135 83392 108529 107092 107113 115897 87133 66534 67974 35853 sn-Glycerol 3-phosphate 6084 0 0 0 0 206979 181340 258460 209463 220814 224354 328747 254415 334953 76556 86509 94437 64566 115896 sodium dodecyl sulfate 134997 152463 159680 141722 1606541 1520631 743429 853601 623763 471141 2140550 1453569 1291132 1457190 2105858 739328 738064 392205 2556504 Succinate 48994 56713 46617 50370 53020 271262 313371 202189 164409 283027 240845 276577 229194 247637 260424 442123 200680 141974 238360 Sucrose 18085 6187 14233 13912 176346 46120 0 30998 104438 95443 65984 68604 55703 82237 20725 13380 11043 99903 118781 Sulfate 112329 128975 119785 122343 126625 211988 219417 226000 215802 200456 222553 224639 185243 230880 185827 225713 242806 166093 174324 ubiquinol-1 0 0 0 0 83745 128761 143590 137633 96991 83513 536859 208275 146274 262368 118689 119739 227936 72558 81506 UDP-N-acetyl-D-galactosamine 0 0 0 0 0 5128931 6188136 8907798 5140771 6656825 9697548 12480936 11425174 14208453 5120900 5243685 6118360 2259802 6727808 Uracil 61009 48664 65167 37676 78296 82716 55191 91243 71044 76636 131947 95297 86649 129191 102445 66658 100055 85697 89726 UTP 10255 21452 23062 16839 12468 24775086 27026252 31436258 18019182 19508834 22421710 25539664 16661813 27097774 30491132 30724820 34691192 4907042 25805324 Xanthine 0 0 0 0 0 0 205367 325131 0 78294 87190 108241 83865 54340 20354 0 62084 0 30737 Xanthosine 0 0 0 0 0 0 378277 580391 0 251104 90892 131885 104747 105315 59281 30790 134964 0 137973 Xanthosine 5'-phosphate 0 0 0 0 0 37878 254031 122899 7233 122259 215995 255827 203870 279088 557548 360858 1041300 0 744441 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID (R)-2-Hydroxyglutarate 15.55610938 148.0371908 C01087 0 HWXBTNAVRSUOJR-GSVOUGTGSA-N HMDB00606 (S)-2-Acetolactate 14.82911672 132.0422717 C06010 0 NMDWGEGFJUBKLB-YFKPBYRVSA-N HMDB06855 (S)-Lactate 9.892475277 90.03160377 C00186 0 JVTAAEKCZFNVCJ-REOHCLBHSA-N HMDB00190 (S)-Malate 16.6283784 134.0215044 C00149 0 BJEPYKJPYRNKOW-REOHCLBHSA-N HMDB00156 [FA (24:0)] 15Z-tetracosenoic acid 3.63162775 366.3494615 C08323 LMFA01030092 GWHCXVQVJPWHRF-KTKRTIGZSA-N HMDB02368 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.82028615 136.0372344 C01620 LMFA01050097 JPIJQSOTBSSVTP-UHFFFAOYSA-N HMDB00943 [PE(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 4.358147884 437.2904521 0 LMGP02070001 QYTPGOPLNFESQC-NUTQULCTSA-N HMDB11152 [PR] Farnesyl pyrophosphate 7.459033348 382.1307563 C00448 LMPR0103010002 VWFJDQUYCIWHTN-YFVJMOTDSA-N HMDB00961 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 3.759370126 537.5117556 C00195 LMSP02010004 YDNKGFDKKRUKPY-TURZORIXSA-N HMDB04949 [SP (24:0)] N-(tetracosanoyl)-sphing-4-enine-1-phosphate 4.08378841 765.5789592 0 LMSP02050008 SEEJZRCEDNOVGA-AUTSUKAISA-N HMDB10704 [SP] Sphinganine-1-phosphate 4.782010687 381.2641492 C01120 LMSP01050002 YHEDRJPUIRMZMP-ZWKOTPCHSA-N HMDB01383 [ST (12:0) homo-seco-cholestatrien-tetrol 4.14901168 488.3127211 0 LMST03020315 UKQNCFNXBITWKF-JUOPNIRESA-N 0 [ST (12:0) homo-seco-cholestatrien-tetrol_1 3.621715554 488.3127914 0 LMST03020315 UKQNCFNXBITWKF-JUOPNIRESA-N 0 [ST (18:3)] cholest-5-en-3beta-yl (9Z,12Z,15Z-octadecatrienoate) 3.505603627 646.5685435 C02530 LMST01020009 FYMCIBHUFSIWCE-KNWYFNKZSA-N HMDB10370 1,4-Bis(2-ethylhexyl) sulfosuccinate 3.572269225 422.2336312 C07874 0 HNSDLXPSAYFUHK-UHFFFAOYSA-N 0 1,8-Diazacyclotetradecane-2,9-dione 4.876898312 226.1680408 C04277 0 HERSSAVMHCMYSQ-UHFFFAOYSA-N 0 1-O-Hexadecyl-sn-glycerol 3.971032152 316.2980188 C13859 0 OOWQBDFWEXAXPB-UHFFFAOYSA-N 0 2',3'-Cyclic UMP 18.17365926 342.002101 C02355 0 HWDMHJDYMFRXOX-XVFCMESISA-N HMDB11640 2,3-Dimethylmaleate 7.604671733 144.0421968 C00922 0 CGBYBGVMDAPUIH-ARJAWSKDSA-N 0 2-Ethylhexyl phthalate 3.79795166 278.1515389 C03343 0 DJDSLBVSSOQSLW-UHFFFAOYSA-N HMDB13248 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 4.811268887 242.1518326 0 0 0 0 2-Oxoglutarate 16.16228997 146.0215509 C00026 0 KPGXRSRHYNQIFN-UHFFFAOYSA-N HMDB00208 2-phosphono-3-sulfoproprionate 16.67012588 255.9206914 0 0 VBVRZFXJOVCTGU-UHFFFAOYSA-K 0 3-(4-Hydroxyphenyl)lactate 9.290487544 182.0579013 C03672 0 JVGVDSSUAVXRDY-UHFFFAOYSA-N HMDB00755 3-(Methylthio)propionic acid 6.660133362 156.0010216 C08276 LMFA01130006 CAOMCZAIALVUPA-UHFFFAOYSA-N HMDB01527 3'-AMP 16.35503684 347.062804 C01367 0 LNQVTSROQXJCDD-KQYNXXCUSA-N HMDB03540 3-Methylbutanoic acid 7.306734958 102.0679685 C08262 LMFA01020181 GWYFCOCPABKNJV-UHFFFAOYSA-N HMDB00718 3-Methylbutanol 7.386475937 134.0942395 C07328 LMFA05000108 PHTQWCKDNZKARW-UHFFFAOYSA-N HMDB06007 3-sulfopropanoate 16.74853665 153.9936312 0 0 0 0 3-sulfopropanoate_1 19.31276672 153.9936561 0 0 0 0 4-Hexyloxyphenol 3.805048904 240.1361207 C14305 0 XIIIHRLCKLSYNH-UHFFFAOYSA-N 0 4-Methyl-2-oxopentanoate 4.882238871 130.062958 C00233 0 BKAJNAXTPSGJCU-UHFFFAOYSA-N HMDB00695 6-Phospho-D-gluconate 18.03275368 276.0247382 C00345 0 BIRSGZKFKXLSJQ-SQOUGZDYSA-N HMDB01316 8-Amino-7-oxononanoate 7.333738708 187.1208589 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N 0 Ala-Cys-His 14.49541454 375.120894 0 0 0 0 Ala-Lys-Lys-Val 13.96372216 490.3103436 0 0 0 0 Ala-Lys-Lys-Val_1 27.94656094 490.3106107 0 0 0 0 Ala-Lys-Lys-Val_2 16.76952101 490.3111314 0 0 0 0 Butanoic acid 7.42976534 88.05228805 C00246 LMFA01010004 FERIUCNNQQJTOY-UHFFFAOYSA-N HMDB00039 Capryloylglycine 7.291104547 201.1364436 0 0 SAVLIIGUQOSOEP-UHFFFAOYSA-N HMDB00832 Chelilutine 11.18662381 377.1253711 C12229 0 LZJHNXHYKRKCDZ-UHFFFAOYSA-N 0 CMP 15.70503472 323.0517813 C00055 0 IERHLVCPSMICTF-XVFCMESISA-N HMDB00095 CoA 4.844336933 255.7051335 C00010 0 RGJOEKWQDUBAIZ-DRCCLKDXSA-N HMDB01423 Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide 15.25672017 483.046734 C04832 0 OBGQLHXSMIBYLN-PWSUYJOCSA-N 0 D-Arabinonate 13.34972046 166.0475488 C00878 0 QXKAIJAYHKCRRA-JJYYJPOSSA-M 0 dCTP 17.53129162 466.9898114 C00458 0 RGWHQCVHVJXOKC-SHYZEUOFSA-N HMDB00998 Decanoic acid 3.987601089 172.1462135 C01571 LMFA01010010 GHVNFZFCNZKVNT-UHFFFAOYSA-N HMDB00511 D-Gluconic acid 14.32684723 196.0582505 C00257 0 RGHNJXZEOKUKBD-SQOUGZDYSA-N HMDB00625 Dimethyl adipate 4.902491099 174.0891412 C14570 0 UDSFAEKRVUSQDD-UHFFFAOYSA-N 0 D-myo-Inositol 1,2-cyclic phosphate 17.19929865 242.0192527 C04299 0 SXHMVNXROAUURW-FTYOSCRSSA-N HMDB01125 D-O-Phosphoserine 27.79337219 185.0085915 C02532 0 BZQFBWGGLXLEPQ-UWTATZPHSA-N 0 D-Ribulose 1,5-bisphosphate 16.80193748 309.9856935 C01182 0 YAHZABJORDUQGO-UHFFFAOYSA-N 0 D-Ribulose 5-phosphate 15.0260805 230.0190609 C00199 0 FNZLKVNUWIIPSJ-UHNVWZDZSA-N HMDB00618 D-Sedoheptulose 7-phosphate 16.4028681 290.0403129 C05382 0 JDTUMPKOJBQPKX-UHFFFAOYSA-N 0 FA (18:1) 3.771771113 282.2558027 0 LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-N 0 FA (8:0) octanoic acid 4.294813292 144.1149377 C06423 LMFA01010008 WWZKQHOCKIZLMA-UHFFFAOYSA-N HMDB00482 FA hydroxy(9:0) hydroxy-nonanoic acid 4.47227278 174.125472 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 FA methyl(14:0) dodecanedioic acid 4.834155186 244.1674352 0 LMFA01170010 WQASHJMJHNWVAP-UHFFFAOYSA-N 0 FA methyl(6:0) 4.549057787 130.099344 0 LMFA01020080 CVKMFSAVYPAZTQ-UHFFFAOYSA-N 0 FA methyl(8:0) 4.096140552 158.1305721 0 LMFA01020002 GPOPHQSTNHUENT-UHFFFAOYSA-N 0 FAD 11.14786445 785.1562346 C00016 0 VWWQXMAJTJZDQX-UYBVJOGSSA-N HMDB01248 Ganglioside GM1 (18:1/16:0) 4.574328923 758.922472 C04911 0 BWZAKDPPVXHOTB-TWDSFERASA-N HMDB04855 GDP-L-fucose 17.91708332 589.082233 C00325 0 LQEBEXMHBLQMDB-JGQUBWHWSA-N HMDB01095 Glycerol 10.25298239 92.04723014 C00116 0 PEDCQBHIVMGVHV-UHFFFAOYSA-N HMDB00131 Glycerone phosphate 16.37783602 169.997956 C00111 0 GNGACRATGGDKBX-UHFFFAOYSA-N HMDB01473 Glycerophosphoglycerol 12.79355534 246.0504769 C03274 0 LLCSXHMJULHSJN-UHFFFAOYSA-N 0 GMP 16.79703475 363.0580827 C00144 0 RQFCJASXJCIDSX-UUOKFMHZSA-N HMDB01397 Hexanoic acid 4.789776628 116.0836595 C01585 LMFA01010006 FUZZWVXGSFPDMH-UHFFFAOYSA-N HMDB00535 Hexose phosphate 16.02425205 260.0296584 C02965 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N 0 Hinokitiol glucoside 4.799773055 362.1132163 C15451 0 IBEQWTPAYJQNDR-IBEHDNSVSA-N 0 Ile-Ile-Ile-Val 7.320514334 456.331017 0 0 0 0 Ile-Ile-Lys-Pro 13.54403727 515.3324235 0 0 0 0 Ile-Ile-Lys-Pro_1 17.25067773 515.3323669 0 0 0 0 Itaconate 15.44623613 130.0266523 C00490 LMFA01170063 LVHBHZANLOWSRM-UHFFFAOYSA-N HMDB02092 L-Cladinose 4.723541671 176.1048258 C11917 0 YHVUVJYEERGYNU-SBEGJHHSSA-N 0 Leucodelphinidin 14.66242917 368.0747035 C05909 LMPK12020209 ZEACOKJOQLAYTD-SOUVJXGZSA-N 0 L-Fuculose 1-phosphate 13.4729646 244.0348815 C01099 0 KNYGWWDTPGSEPD-LFRDXLMFSA-N 0 L-gamma-glutamyl-L-isoleucine 10.69251441 260.1369758 0 0 SNCKGJWJABDZHI-UHFFFAOYSA-N HMDB11170 LysoPE(16:1) 4.452936985 451.2697873 0 LMGP02050010 DSOWUEHXZJUNID-WHXUGTBJSA-N HMDB11504 LysoPE(18:1) 4.241086225 465.3217317 0 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N 0 Mannitol 13.99491214 218.0556738 C00392 0 FBPFZTCFMRRESA-UHFFFAOYSA-N HMDB00765 N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine 4.070646519 764.568586 0 LMSP03020075 0 0 N-(2-hydroxy-docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine_1 6.744173243 764.5674436 0 LMSP03020075 0 0 N4-(Acetyl-beta-D-glucosaminyl)asparagine 15.61499871 335.1329473 C04540 0 YTTRPBWEMMPYSW-HRRFRDKFSA-N HMDB00489 N-Acetyl-D-glucosamine 6-phosphate 14.73251538 301.0562475 C00357 0 BRGMHAYQAZFZDJ-RTRLPJTCSA-N HMDB01062 N-Acetyl-L-aspartate 14.87559233 175.0480086 C01042 0 OTCCIMWXFLJLIA-BYPYZUCNSA-N HMDB00812 N-Acetylneuraminate 13.36658334 309.1061535 C00270 0 SQVRNKJHWKZAKO-LUWBGTNYSA-N HMDB00230 N-Acetyl-O-acetylneuraminate 11.04557982 351.1164734 C03708 0 NYWZBRWKDRMPAS-UHFFFAOYSA-M 0 N-Carbamyl-L-glutamate 16.86047219 190.0590633 C05829 0 LCQLHJZYVOQKHU-VKHMYHEASA-N 0 N-Heptanoylglycine 5.036071676 187.1209361 0 0 0 HMDB13010 N-Nonanoylglycine 4.704425541 215.1521579 0 0 0 HMDB13279 Norathyriol 15.17459929 296.0080774 C10086 0 ZHTQCPCDXKMMLU-UHFFFAOYSA-N 0 O-Acetyl-L-serine 10.82974628 147.0531178 C00979 0 VZXPDPZARILFQX-BYPYZUCNSA-N HMDB03011 Octadecanoic acid 3.864638892 284.2711372 C01530 LMFA01010018 QIQXTHQIDYTFRH-UHFFFAOYSA-N HMDB00827 Orotidine 12.66836048 288.0594285 0 0 FKCRAVPPBFWEJD-XVFCMESISA-N HMDB00788 PA(40:2) 7.354247114 792.5422759 0 LMGP10010319 0 0 P-DPD 13.07421803 212.008645 0 0 DTZHMTDUIGHESZ-UHFFFAOYSA-L 0 PG(36:2) 3.483262507 774.5408097 0 0 CZVJBYZXTBYGJR-XAODMQRJSA-N 0 Phenylpropanoate 4.82376669 150.0679952 C05629 0 XMIIGOLPHOKFCH-UHFFFAOYSA-N HMDB00764 Phosphoenolpyruvate 18.0140347 167.9823052 C00074 0 DTBNBXWJWCWCIK-UHFFFAOYSA-N HMDB00263 Phosphoguanidinoacetate 16.51161389 197.0201036 C03166 0 UUZLOPBEONRDRY-UHFFFAOYSA-N HMDB03705 Phytuberin 3.850697776 294.1830555 C09709 0 YARAJYKHRCCDLG-XLNGHYISSA-N 0 PI(40:3) 3.576122421 916.6040205 0 0 IWPRKEUZMKOLQC-KTKXQPAFSA-N 0 PIP2(38:3) 4.797307974 349.5016049 C00626 0 KSKFVKFMWDWOAM-QXKUXGACSA-N HMDB10069 PIP2(38:4) 7.395759428 523.2441242 C00626 0 CNWINRVXAYPOMW-CEQXGSERSA-N HMDB10070 PS(20:0/0:0) 7.287172207 589.3141936 0 LMGP03050012 JRLGKCGUDLONSO-RPWUZVMVSA-N 0 PS(36:1) 3.559080548 789.551756 0 0 AJFWREUFUPEYII-PAHWMLEVSA-N 0 PS(O-36:2) 3.888750701 819.5624674 0 LMGP03020013 BUDOPGQIGPTIKK-JYANRWDTSA-N 0 Pyridoxine phosphate 13.59886525 249.0402847 C00627 0 WHOMFKWHIQZTHY-UHFFFAOYSA-N HMDB01319 sn-Glycerol 3-phosphate 15.01004203 172.0135723 C00093 0 AWUCVROLDVIAJX-GSVOUGTGSA-N HMDB00126 sodium dodecyl sulfate 3.648867764 266.1549879 0 0 MOTZDAYCYVMXPC-UHFFFAOYSA-M 0 Succinate 15.49838667 118.0266078 C00042 LMFA01170043 KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB00254 Sucrose 14.96982254 342.1160756 C00089 0 CZMRCDWAGMRECN-UGDNZRGBSA-N HMDB00258 Sulfate 19.58287788 97.96729811 C00059 0 QAOWNCQODCNURD-UHFFFAOYSA-N HMDB01448 ubiquinol-1 7.30763265 298.1421893 0 0 0 0 UDP-N-acetyl-D-galactosamine 15.23004163 607.0814606 C00203 LMSL01010002 LFTYTUAZOPRMMI-UHFFFAOYSA-N HMDB00304 Uracil 7.339724477 112.0271737 C00106 0 ISAKRJDGNUQOIC-UHFFFAOYSA-N HMDB00300 UTP 18.11530002 483.9684405 C00075 0 PGAVKCOVUIYSFO-XVFCMESISA-N HMDB00285 Xanthine 11.49488942 152.033405 C00385 0 LRFVTYWOQMYALW-UHFFFAOYSA-N HMDB00292 Xanthosine 12.35114288 284.0754087 C01762 0 UBORTCNDUKBEOP-UUOKFMHZSA-N HMDB00299 Xanthosine 5'-phosphate 18.40142487 364.0421156 C00655 0 DCTLYFZHFGENCW-UUOKFMHZSA-N HMDB01554 METABOLITES_END #END