#METABOLOMICS WORKBENCH DovileAnderson_20221215_144926 DATATRACK_ID:3650 STUDY_ID:ST002412 ANALYSIS_ID:AN003931 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 POSITIVE 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 4 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 (3R)-beta-Leucine 28168 20578 33690 25027 39722 344035 418206 590749 337455 412490 513919 482382 414374 539793 646237 711348 894110 295382 490455 (3R)-beta-Leucine_1 35922 36656 35733 40936 35276 245687 241415 303855 224339 247169 328945 336596 224048 330623 324352 372062 496453 176218 265568 (S)-1-Pyrroline-5-carboxylate 64588 37678 59115 68136 79557 213324 107371 117555 260070 86178 186945 193550 189295 171795 77803 82664 133926 118941 40463 [FA (16:2)] N-hexadecyl-ethanolamine 7544 0 7925 0 12935 1055070 779341 2015964 539893 1103631 8497157 4944083 3781903 4678937 1677894 2199891 2659970 1312593 759716 [FA (16:2)] N-hexadecyl-ethanolamine_1 10787 0 7925 6740 12935 818796 766357 1333001 1120044 2371739 911625 1365897 887517 1071640 1432711 1638218 2036183 1850075 3149099 [FA (16:2)] N-hexadecyl-ethanolamine_2 10787 6944 6357 11860 45126 614232 475619 724784 615705 1097282 841577 803223 892946 942233 979608 1131869 1173682 1007764 1529668 [FA (18:1)] 9Z-octadecenamide 77444 73748 67794 76921 125961 3601946 3169348 3221484 484590 412963 794982 2406315 2132260 2182324 3146422 3571839 2735248 175438 443804 [FA oxo(8:1)] 5-oxo-7-octenoic acid 16158 10610 17575 21624 132885 109366 99585 96469 0 14432 0 91411 49106 31967 76533 90204 121278 10542 18777 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 0 0 0 0 0 347072 341580 511692 386634 488588 0 878978 785654 840816 492669 563601 898595 322352 487934 [PI(36:0) 0 0 0 0 0 2681081 2622017 2755290 2179091 2320371 4887559 2629626 2107376 2025620 1999371 1946833 1690981 1015945 1646108 [SP (14:0)] N-(tetradecanoyl)-1-beta-glucosyl-sphinganine 702633 664038 642940 704258 841230 724984 680394 827351 872529 928965 520872 836051 861483 819030 681024 712146 822577 737089 662767 [SP] Pramanicin 1110842 910042 907650 994613 1406090 1385211 1362415 1488402 1334359 1035863 997721 2349552 1960601 2221111 1529414 1463273 1649878 1147580 1002986 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 0 0 0 0 0 148953 151187 134538 267590 346640 0 259918 166555 319563 233455 183165 179470 400983 901687 1,3,5-trimethoxybenzene 24969 19745 31588 22317 51550 89127 98761 141315 38708 30174 0 139087 117062 95282 93148 123302 78002 27778 25188 14-Methyl-8Z-hexadecen-1-ol 0 0 0 0 434501 464820 319221 384641 314371 342866 97694 971675 661302 1152564 420283 411640 446991 416865 305877 1-O-Methyl-myo-inositol 51300 52408 61515 54997 62143 54640 63407 54386 325888 65229 0 149155 114908 182466 59093 71072 41454 56881 119557 2-Amino-4-methylpentanoic acid 19075 19785 17369 22320 37259 134203 58095 65730 58715 57835 138656 94963 163026 171695 93192 113819 160535 40572 93896 2'-azido-dCTP 0 0 0 0 0 124586 127564 0 234802 116191 27604 48173 30038 0 133898 134931 139390 125371 134866 2-Methylbutyroylcarnitine 16403 0 16180 0 19266 369482 363349 412724 431573 304177 879495 713157 524343 626057 938296 1079679 721086 607768 607765 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone 12576 31246 17196 16391 15956 779386 1366489 2419046 1166689 1137479 716513 1031403 841581 1125789 2914660 2203233 5058513 1801786 2042492 3-(3,4-Dihydroxyphenyl)lactate 107971 207418 213263 218889 128913 228067 263211 263674 321520 353721 94366 97136 115799 103149 333438 266809 337176 274525 322339 3-(3,4-Dihydroxyphenyl)lactate_1 136705 261405 219952 249574 115170 276848 231621 275149 219867 250832 152181 127548 167040 156987 196478 195180 214917 256042 267401 3-deoxy-D-galactose 24578 25779 22005 28119 66420 70762 90464 98088 94056 69103 54451 104049 73328 152970 95558 98921 106385 93244 115535 3-Hydroxy-2-methylpyridine-5-carboxylate 0 0 0 0 0 44878 79309 114145 59483 92341 64940 86867 71871 72415 119907 115090 168667 34130 80191 3-Ketosphingosine 138177 121929 112298 127236 150660 157207 73625 102383 148456 96470 0 109702 132560 165231 134217 162976 162565 115555 105682 3-Methylguanine 0 0 0 0 0 323029 159157 296863 211193 294813 547556 630899 463558 573579 1146998 847479 778715 244112 548857 4-(Trimethylammonio)but-2-enoate 19940 17349 16252 17226 19295 144765 156460 244340 108289 186913 180882 180447 132011 186354 190813 234379 334218 104749 188884 4-Aminobutanoate 156623 137800 153944 156964 166728 2933597 3895229 5931674 2690058 4457492 2391501 2618433 2383452 2967183 2539366 2563233 2287107 965203 1869352 4-Guanidinobutanoate 0 0 0 0 0 198207 315681 493270 223063 171602 249136 237153 196036 232961 306301 292982 489912 58415 162662 4-Imidazolone-5-propanoate 0 0 0 0 0 92539 168500 396845 88943 160460 98412 108273 72227 129558 114728 86577 140856 0 133613 5-exo-Hydroxy-1,2-campholide 18466 20359 28684 20811 110841 97772 41242 57160 85972 114926 51781 119878 155923 88932 48342 53588 57302 56731 69128 5'-Methylthioadenosine 0 0 0 0 0 325460 243159 484998 491389 477971 92477 218816 166556 265326 184141 174300 191896 140745 303701 5-methylthiodeoxyribose-1-phosphate 0 0 0 0 0 3186338 2329260 2153838 3057238 2665132 1418628 3307483 2741650 3593653 2225157 3825386 3342651 3084906 3587516 5-Oxo-1,2-campholide 49411 30467 41162 37991 84405 92919 112966 125894 54616 86293 116030 108864 119275 144477 109239 107430 119773 42293 70973 5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid-d4 1865961 2117262 2219805 1897849 2066325 2322037 2614236 2644715 2371632 2798172 2126681 2496406 2680676 2625088 2639177 2243682 2543519 2321130 2407392 Adenine 0 0 13948 0 0 345053 201125 444960 363910 402618 201010 245044 265463 369818 153285 185333 193249 117477 252654 Adenosine 0 0 0 0 0 227215 386527 366289 410514 320156 248884 273169 261312 237321 48765 118531 63826 57099 61175 Ala-Ala-Gly-Tyr 0 0 0 0 0 0 0 0 91077 0 165392 126068 103019 141545 0 0 0 55065 0 Arg-OEt 0 0 0 0 0 486266 701522 1013922 353874 640396 436663 383141 333166 424975 399155 311725 479903 150918 337868 Asn-Lys-Gly-Ser 0 0 0 0 0 194334 265249 279251 178586 220161 146658 221603 175035 222128 278284 257307 300323 167678 197993 Aspartyl-L-proline 0 0 0 0 0 154888 129216 210547 100006 135599 161465 154979 127384 161276 85272 80387 107130 54224 97040 Asp-Met-Phe-Gly 0 0 0 0 0 1944954 1731028 2501437 1496467 1707325 478848 2810544 2123183 2738234 1914807 1423933 1638044 668456 1196783 beta-Alanyl-L-arginine 0 0 0 0 0 43487 88808 121725 51951 50299 48069 25090 37834 46444 81049 67152 72705 38710 44915 Betaine 444340 479545 496873 528926 506720 196043888 236582368 330508512 196161376 263578704 232602400 216607168 189223424 243019408 235862864 272567552 329140768 122051368 191760192 Bicine 0 0 0 0 60843 20502 32506 25895 26867 17266 20515 16564 16626 17902 54393 124117 0 69530 0 Bis(2-ethylhexyl)phthalate 415041 340589 426534 351163 1399504 13533504 14457848 14018089 4029894 3682382 17025208 11439588 10354724 11744147 15907213 16087003 23940006 3760267 4937168 Choline 17207 14914 15617 18785 16392 227030 237190 379977 448692 233528 283842 269132 219213 300221 111591 155671 212558 136671 98945 Creatinine 0 0 0 0 0 544326 624204 732144 757843 626057 780605 726092 658236 755327 984939 781159 569652 522063 490762 D-Apiitol 0 0 0 0 53986 31098 30795 38692 60122 34375 144569 161926 132961 112346 30384 38436 58632 30711 69797 decanamide 91551 104451 117869 115660 428146 88254 150709 114008 129593 170931 0 103340 109950 103936 188738 109081 103621 118572 140895 DG(34:0) 9279 30200 91264 7570 608427 418519 353785 286121 533630 328785 193304 363539 277060 510711 357874 354981 272378 521773 376285 DG(34:1) 0 0 0 0 125515 4877900 5643625 6447049 3499995 3803166 4080721 4097727 3542029 3489709 6835054 6494179 6308701 2890126 6149340 DG(36:0) 26238 73502 525601 49183 620279 620165 537758 453710 1247455 942339 493438 895659 735875 1069926 492452 370958 302247 1095825 694631 D-Glucose 36339 48019 42582 39827 53810 129948 96819 129839 127852 186016 0 107259 107666 137313 141391 123435 98077 100695 146279 Dodecanoylcarnitine 0 0 0 0 0 110840 100110 139936 120828 153532 0 86491 120027 70470 0 52666 116671 74391 112396 D-Ribose 0 0 0 0 0 0 19510 21459 17757 0 0 58661 31048 88242 134050 149454 146588 0 159873 dTTP 0 0 0 0 0 87217 72464 75715 63370 52686 177381 170683 110493 144183 116746 108551 78530 24800 67311 Epsilon-(gamma-Glutamyl)-lysine 0 0 0 0 0 206059 173254 272628 185614 152064 100914 105404 85360 108765 75991 48111 0 0 91793 FA (10:2) Decadienoic acid 31791 17549 30948 26505 193358 149805 199037 168101 112910 204863 150032 120266 170864 112160 127854 211632 108500 265095 215150 FA (12:1) dodecenoic acid 102136 94664 119421 110222 208534 213513 153195 211747 152810 202541 0 225654 153783 254037 201224 171776 273360 111125 191816 FA (14:2) tetradecadienal 12445 0 0 13775 94458 3651432 1364325 1417290 1533726 1406498 1363983 2123598 1915266 2144165 1039068 1723757 4058001 911865 1488592 FA (9:1) nonenal 117067 118917 106490 131428 378971 212219 262162 332582 197438 152162 225480 141284 269615 226370 316406 261109 344715 119571 199397 FA hydroxy(6:0) 16166 0 16906 0 41720 39477 41644 51303 24739 29546 82033 74258 62912 92726 145604 98207 43462 28502 167534 FA hydroxy(9:0) hydroxy-nonanoic acid 0 0 0 0 267065 424119 307582 384246 416926 420105 4931441 182021 167133 194874 189297 182580 158841 254757 255929 FA hydroxy(9:0) hydroxy-nonanoic acid_1 0 0 0 0 267065 424119 307582 450842 416926 420105 4931441 1286731 1190463 1230542 388884 451030 493628 253868 320758 FA methyl(18:0) 0 0 0 0 899466 1351095 1012028 1243980 1038263 1003588 21485290 3151937 2308981 3450219 824121 836036 1076927 1026971 845062 FA methyl(18:0)_1 0 0 0 0 286059 648510 406042 277360 253377 315468 1144503 1243168 616338 1370311 326399 359503 488389 287317 363848 FA oxo(18:0) 40289 35695 33728 43732 354650 225408 159402 202802 434955 461074 520690 479818 495706 664200 244553 247995 435560 344019 459673 Gamma-Glutamylglutamine 0 0 0 0 0 403497 301735 126474 237428 98480 301671 373828 373844 382488 330324 777914 316253 361668 664136 GDP-mannose 0 0 0 0 0 133237 141519 199462 66740 166549 82921 102743 75898 97304 89606 81081 91004 0 116631 Glu-Thr 0 0 0 0 0 575748 598083 189494 487798 113424 556496 821253 776820 956165 435770 1669408 430950 1022955 983325 Gly-Arg 0 0 0 0 0 84326 71220 116763 73056 81053 58685 70771 56652 71437 72807 67642 53770 52383 43980 Guanidinoacetate 0 0 0 0 0 3952340 4357959 7688503 3928244 3453456 4238239 4488678 3745721 4889061 4765146 4761096 5547583 2297984 3795406 hexanediol 1,6-bisphosphate 0 0 0 0 0 194720 250527 543697 281982 215177 1594664 244979 182371 177487 140619 181213 259392 113769 107871 Homostachydrine 15794 0 13282 0 17541 184535 242641 384829 175290 225153 276488 198691 176604 239193 298315 250049 439389 120577 211701 Hydroxybutyrylcarnitine 36140 0 17294 0 24863 156170 140713 258945 124052 115814 144938 138830 120214 136066 97522 115098 126963 50704 96644 Hymenoflorin 0 0 0 0 527059 577461 465474 691353 891885 823141 1005135 1422404 1129163 1463850 588291 576474 781285 593354 774683 Hypoxanthine 0 0 0 0 0 0 102391 90382 23532 63239 136503 142088 117806 75383 53153 70515 86764 0 29625 Ile-Ala-Gly 0 0 0 0 0 98380 63162 68179 58763 97611 82222 132382 85713 111508 149362 94056 152958 61776 110525 Ile-Lys 10233 12982 13946 12616 0 104124 35986 36740 45964 91632 54688 50074 47208 66694 53789 39657 68230 18024 79783 Ile-Lys-Lys-Ser 88023 1859429 1116560 2111217 741746 2204855 2285827 2841331 2142659 2388157 93914 184534 171453 1410221 2250413 2359601 2504133 2296451 2448992 Ile-Lys-Pro 0 0 0 0 0 155326 197962 261072 162131 195302 139151 128431 115746 149340 102342 88914 155587 43217 117526 L-Alanine 32133 17296 32470 29380 39680 4519764 6691029 7325208 4320853 5902939 2941749 3009363 2375967 3520844 2601131 2014623 1933234 405651 2003388 L-Carnitine 12503 13841 12971 13105 17923 17586480 21207442 34189904 15781235 14849116 18707950 17383076 13689478 18991850 18964448 17965810 32708908 7129683 15117498 L-Citrulline 13682 10777 0 0 37365 70142 51508 94698 37844 34387 334089 313026 234063 343894 525537 351151 251848 269912 225539 L-isoleucyl-L-proline 64623 39403 62423 77409 60979 86295 91515 142480 99199 128234 108319 86139 91121 78270 63717 74476 84574 66704 80585 L-Ornithine 12984 14985 11856 16401 17614 171094 131556 90596 268250 49894 203038 222308 174149 248118 408288 141562 181255 187694 168406 L-Tryptophan 0 0 0 0 0 74355 88837 125688 74966 107712 119888 140755 104660 73538 46702 24266 51796 28272 51698 L-Tyrosine 0 0 0 0 0 401796 457964 625065 395924 434436 225437 514749 330111 358062 443429 146837 197912 153647 199902 LysoPC(18:1) 0 0 0 0 98365 1057172 977652 1310075 874520 1139343 0 2017786 2092783 2454094 1649434 1768164 1883780 810523 999727 Lys-Val 0 0 0 0 0 403687 428666 686070 405306 551065 293200 292313 231942 313315 180913 178738 240635 74630 187433 me-iP 25883 15273 20251 18731 125652 392061 256438 318706 134530 124837 351866 325996 262587 389952 149208 255518 282742 325775 121806 MG(18:0/0:0/0:0) 9018 0 0 0 167235952 39027280 34648424 48040116 45637852 53060100 42260220 75850592 76351648 90223168 59219520 42210608 36447684 83606384 45027160 MG(18:0/0:0/0:0)_1 0 0 0 0 31987094 6078807 5719250 9066017 10413837 9065499 14068881 25784236 18209660 43232916 9477283 13489241 9160905 18487942 10593108 Militarinone A 0 0 0 0 1316520 564604 547009 623858 1204459 1470552 2599503 989978 1147298 1208220 999298 543637 920655 1337953 1649530 N(pi)-Methyl-L-histidine 0 0 0 0 0 106264 145751 131358 131703 92206 124147 107859 95089 122982 138645 107018 131946 117693 82279 N1,N8-diacetylspermidine 0 0 0 0 0 329010 106998 150163 14355 24591 114285 100530 93121 127470 110674 90984 148681 0 30881 N2-Acetyl-L-aminoadipate 0 0 0 0 0 175006 204574 286507 112111 165197 484459 492260 435740 344493 203512 219900 279748 98511 203079 N4-Acetylaminobutanal 42980 52339 55670 52112 55758 648207 550451 800869 165901 411708 504007 637377 497917 683656 414511 430002 743829 70053 422657 N6,N6,N6-Trimethyl-L-lysine 0 0 0 0 0 165611 227602 337218 150977 253761 139699 143992 110237 167825 106197 109452 128867 55516 98692 N6-Acetyl-N6-hydroxy-L-lysine 0 0 0 0 0 120038 106502 137643 87440 48418 64160 49716 46422 64759 29036 33430 31931 0 16960 N6-Methyl-L-lysine 0 0 0 0 0 333009 258273 248489 200236 151822 251731 226010 161840 233622 279300 234918 249229 114169 158204 N-acetyl -D- glucosaminitol 0 0 0 0 0 45951 56410 66545 48788 32116 101494 84072 71642 50659 60981 55239 88262 24301 57319 N-acetyl-demethylphophinothricin 46602 59538 56665 56201 45718 123273 141279 166423 165220 200569 42592 36641 50314 53275 168491 132228 143200 128786 156992 N-Acetylglutamine 0 0 0 0 0 0 0 0 0 0 129496 115899 96648 71101 95121 118927 90676 61305 67288 N-Acetyl-L-glutamate 5-semialdehyde 0 0 0 0 0 0 0 40502 27423 23589 167543 118905 119798 92416 115036 34288 211518 0 130572 Nalpha-Methylhistidine 0 0 0 0 0 296766 373266 364508 255700 347295 271085 415707 295336 288781 242032 321406 460077 230758 400177 N-hydroxyisoleucine 59848 63368 79775 63841 69791 412201 523297 760826 417358 543487 563184 514993 423960 539479 719461 705813 926871 349792 493352 O-Acetylcarnitine 16788 0 18142 0 17037 4909447 6607821 8230670 3260527 4704905 4968858 4097914 3413791 4509596 5681192 5066771 5698466 2184397 4610876 O-Acetyl-L-homoserine 16989 0 15556 0 14863 0 47259 100777 37537 0 92218 106830 85479 54400 76243 43066 38001 0 0 O-Butanoylcarnitine 61963 55551 57302 67571 59818 2151113 1677233 1393722 1286744 1027602 1628987 1238444 1185125 1477094 2216395 2041347 1377079 1220902 1222918 Octylamine 1008143 1630354 1635299 1882237 1867164 1822356 1822682 1854873 1851406 1924436 82033 1701888 1886615 1963030 1708707 1795534 1867102 1881671 2044848 Octylamine_1 297702 292317 235899 294782 303027 256311 310203 347660 314107 325656 50317 216442 259444 205666 499726 372858 317529 367826 256784 O-Propanoylcarnitine 35435 0 21991 24122 21710 2855195 2825740 4979497 3665413 3126189 3562006 2822085 2699336 3166990 3878037 3834188 2701977 2500855 3357651 O-Propanoylcarnitine_1 35435 0 16547 0 21710 579445 580346 1053676 657222 590607 430624 579808 426972 579151 596885 729120 413809 472933 284716 PC(36:2) 0 0 0 0 0 13993662 14099321 15205075 13417308 14186285 53634124 14117351 11863851 12701684 6796480 11871447 5739815 7300577 6989369 p-chlorophenylalanine 0 0 0 0 0 2593366 1762666 1957701 1605917 1387908 1554351 149527 155968 145078 2178628 1490205 2207296 973284 900284 PE(32:1) 0 0 0 0 0 250175 253578 326088 227916 439326 431696 281635 245102 275770 235082 341079 406868 150633 454205 PE(P-36:2) 0 0 0 0 0 2039674 1588990 1561719 1566739 1755496 2675635 1302068 1078248 1328932 1849719 1429762 1509675 966005 1421742 Peganine 0 0 0 0 0 0 0 0 313470 0 228300 175936 156433 203792 0 56106 32956 265591 33540 PI(38:3) 0 0 0 0 0 1718498 1647408 1608344 1444919 1354302 4686531 2759484 2069309 2044318 2800021 2929555 2759259 2202222 2467669 Pyridoxine 0 0 0 0 0 156828 56167 65597 83612 28791 101324 83262 90017 95181 95986 82939 80031 82906 49056 Retronecine 42189 36891 31294 48674 42604 209201 207226 319528 185089 263869 324419 304601 227217 319752 344591 423109 473970 191695 292956 Retronecine_1 39035 29005 24531 48674 42604 114302 84400 113491 102076 82963 136718 108952 105774 110278 141444 130292 150157 84003 88173 Ricinine 53257 54819 42610 45038 198390 128617 119892 166118 151008 101103 185181 227634 228816 392191 147944 119119 196875 146430 250638 Sedoheptulose 0 0 0 0 0 134464 227140 317817 165208 190403 0 150036 130503 157306 130549 108940 156203 49481 91566 SM(d18:0/24:1(15Z)) 0 0 0 0 0 2872613 1698499 2283055 1812202 2016282 5870581 2801178 2307454 1708872 3212696 2810253 2804749 2552580 2552393 SM(d18:0/24:1(15Z))_1 0 0 0 0 0 2872613 1688719 2283055 1745293 1492137 4663971 4169027 2836764 2307938 3036530 2366316 2804749 1599426 2058093 SM(d34:1) 0 0 0 0 0 12370249 9459963 9717658 10207378 11207934 33220718 15436078 12512976 14117489 13561890 12127257 13104350 10719672 12886527 SM(d34:2) 0 0 0 0 0 616561 455118 504826 448302 386330 620859 606119 637392 930094 983465 749055 947042 810697 872733 SM(d40:1) 0 0 0 0 0 968576 633870 580152 739841 821344 1895188 1681746 877767 943351 822286 1073143 888055 549520 957957 SM(d42:3) 0 0 0 0 0 495179 370554 247575 405712 463821 918384 635155 171945 516529 807688 608236 664376 388903 727154 sn-glycero-3-Phospho-1-inositol 0 0 0 0 0 180199 158459 166509 117673 74155 1469192 1095911 778373 966280 364595 533391 435159 121662 299849 sn-glycero-3-Phosphocholine 30498 21852 36418 34586 43067 36567180 52813272 117104248 88999120 65454592 58980328 68595568 48260420 67649672 30407592 42278824 64221444 45513148 33475188 Sphinganine(d17:0) 0 0 0 0 10180664 9067322 2136971 6813573 10086029 3196984 69335632 25173584 24341864 28571272 6351861 7906555 7252264 10055362 8685359 Sphinganine(d17:0)_1 0 0 0 0 3241999 3285887 2136971 2681340 3175103 3215555 26873164 7832909 6670221 9079235 2541259 2866033 2542611 3505445 3159253 Sphinganine(d17:0)_2 0 0 0 0 3190056 3081069 2277659 2346972 3418954 2960515 8144391 7058930 3710817 6704204 2525823 2899516 2550230 3127313 3205873 Sphinganine(d17:0)_3 0 0 0 0 1334626 3183217 1786961 2065559 1295563 1382688 5906157 5761913 2797872 5421554 2235033 2440490 2158520 1409419 1645882 Sucrose 11021 0 0 0 17827 0 0 0 0 0 99460 171059 125471 122503 0 0 0 0 0 Tetrahydroharmine 0 0 0 0 0 0 0 0 363999 0 209425 146168 137407 155077 0 0 0 379173 0 Thiamin triphosphate 0 0 0 0 0 0 16011 20401 63155 0 93760 77396 61375 72944 21724 17962 0 142565 0 trans-Hexadec-2-enoylcarnitine 39535 39805 37688 54358 52745 252002 532540 695196 333201 473534 582891 430760 402842 462147 251808 292422 480177 183707 339137 Tributyl phosphate 44212 37411 39818 44169 1230015 228836 238298 987508 481491 536866 170013 0 0 0 572728 472107 0 410399 198570 Valeroidine 106573 99543 111375 111046 139713 143943 124181 140627 146478 134602 15210 126715 129096 93309 141239 132660 137762 124961 144450 Vicianose 0 0 0 0 0 166989 176850 432999 253702 229749 67045 139797 140913 189969 142835 81403 165570 45088 162178 Vomifoliol 16163 14807 27358 24688 172415 171144 0 345633 150007 265670 319024 201131 305057 416969 0 135570 106153 78256 134542 3-Phospho-D-glycerate 477052 270993 164892 455276 122275 699064 428171 602727 495896 611979 295575 69167 190585 4-Oxoproline 963824 1092431 602167 858259 343590 2518376 2152810 1306693 2449982 1460795 1417745 575082 886121 5'-Phosphoribosyl-N-formylglycinamide 0 0 0 1140132 0 914654 896482 1150264 1019761 405192 0 25563 0 Acetyl-CoA 158081 119454 100535 116492 27109 195214 149884 97169 200527 137702 95941 57704 49134 ADP 2446726 2401092 2239286 3285982 11077472 5974245 5146753 6034194 1865833 3027523 2346452 1352598 2002438 AMP 5325751 6062784 5936481 7738070 12938105 5325308 4338351 4875725 1039155 1053114 922547 492993 487316 ATP 27763022 25571712 24855096 27360046 13561959 43124564 27921278 40580428 20753560 29026110 22917754 6832119 12765009 CDP 231381 354870 297728 386192 1201016 648705 431112 587676 217929 349072 233623 95694 131915 CDP-ethanolamine 228924 159951 193604 113441 339558 271855 202519 285779 52347 78617 115810 23280 36226 Choline phosphate 287354432 201476000 168134080 129927288 189099344 194303888 158745856 226012016 182428096 181596016 231486032 63832240 139424960 Citrate 6314131 8587539 14223735 44275920 12089842 15306393 12788516 17953868 13064084 11857546 5120935 2626852 2605836 Creatine 207671024 221734800 233074752 137188144 298564448 104674360 89454896 134830016 8709046 10956186 11003003 2362412 4199331 CTP 4726560 4113611 4524944 6875900 3539207 5758239 4022315 6178096 5259544 6470933 5260564 1577985 3664653 D-Arabitol 157740 199481 176848 394582 157854 488516 405482 657426 930845 876901 1158367 305773 644653 D-Glucose_1 682051 1222957 1712339 1413497 859701 2534880 2083718 2522720 3260962 3011826 7600155 1453001 1772269 D-myo-Inositol 1,2-cyclic phosphate 25760 54805 79642 228793 90896 119178 83133 151252 148790 109141 118178 26736 191529 FA (13:2) tridecadienoic acid 518403 448225 391057 1260938 880430 1178651 946809 1313563 1105525 1672199 360984 48942 2467119 GDP 628667 570050 612634 922180 1748562 869206 719975 1038784 598171 758390 786783 249120 522183 Glu-Ala-Ser 1578057 1366395 392690 930288 259578 2608266 2009308 2510860 1324903 4742096 1698438 1362021 2373888 Glutathione 137869936 120991984 125008592 117749720 131428608 143283936 121217416 147268752 166505744 156214240 160768720 56112824 108908248 Glutathione_1 1492717 880183 1339537 688024 506692 3564842 2920952 3404700 886773 1469588 721017 487010 559995 GTP 3964907 3507405 4065398 3790991 2519725 4351105 2623836 4337212 3167837 4220074 3772707 950356 2228234 Hexose phosphate 208012 218656 281536 737060 215267 560445 447153 609359 172933 151340 150270 59563 105672 Hypotaurine 305189 290667 451688 290545 495723 421927 337129 445233 300824 266753 532039 136503 255261 L-2-Aminoadipate 202453 231419 207101 192430 236319 320002 303798 354216 287405 277891 282513 126261 191659 L-Arginine 850176 619131 709302 1627893 911369 1083640 759093 1054149 713512 398076 359535 202754 254181 L-Aspartate 46373884 46408824 45502444 21478258 43491036 45831236 43461344 47881164 34983412 40021008 58377336 21471160 39487428 L-beta-aspartyl-L-alanine 249365 226746 144854 170884 123620 1523094 1460496 1527452 304313 1083661 616931 393898 610940 L-beta-aspartyl-L-leucine 113905 109837 31130 64658 0 194906 151679 102226 79098 137963 92581 69194 78159 L-Glutamate 63743608 69024720 54375516 55500412 51160288 68034976 61302496 68198840 49695948 49627432 59589160 31627072 40462136 L-Leucine 377857 335232 315038 363446 340320 897996 774047 527038 294966 191477 311693 165886 164135 L-Lysine 199605 154839 193475 503807 222730 287565 174939 280819 213056 106430 87735 45116 61647 L-Methionine 426574 391527 354670 378995 338761 742042 575864 453287 196451 135942 264773 123098 133752 L-Phenylalanine 342284 296214 266899 349247 316132 831312 717246 422706 296416 172563 200973 121150 142679 L-Proline 84199104 81200032 67499192 75077896 38553640 83729256 65470652 85136208 75015304 63880468 81470904 24758190 36106876 Magnoshinin 62012652 50626168 46640864 49327104 83500112 86749808 76046208 88726240 38931500 36032540 44523916 43190496 83599800 Mannitol 639584 1351036 1162631 1485373 1297541 977984 1388946 1404334 3156144 2171077 2182763 1177620 1822865 N-Acetyl-D-mannosaminolactone 1670029 1516350 985682 2563838 416111 1493413 1331958 1450283 1735777 1477213 1257334 230857 463590 NAD+ 7132676 6682830 6135323 6580411 5136433 8216472 6369137 6524018 7035534 5482917 5396326 2300744 3668127 NADP+ 184354 172140 140334 107454 302276 451892 332399 370280 188059 384950 491842 78990 218675 NADPH 1046716 1069159 868635 1264812 498012 1325965 859150 1069032 1241223 1142755 692445 282293 516621 N-Decanoylglycine 84489 99469 66996 39627 59448 118493 111881 137344 137642 129479 97392 13080 71425 N-Undecanoylglycine 353712 462268 315295 312771 434232 954345 789660 1175439 827383 674566 362112 68539 523729 O-Acetyl-L-homoserine_1 41087 0 0 56166 0 146207 143756 57527 149602 144296 139507 55478 54571 Ophthalmicacid 1121882 1029254 299317 689069 190727 1510571 1194402 1129127 789730 1976865 901793 850753 925861 PA(30:3) 853139 1022065 1006233 150626 179996 1380747 985766 1081729 909873 1091791 1038908 86388 166067 Pantothenate 450085 385011 205567 656575 283879 7625028 7118678 5261868 5745568 5567996 6856093 5114063 5515738 Phosphocreatine 12026486 8847223 13781507 11121333 11721786 10334949 9794116 11364223 295522 331199 331427 103037 231267 Picolinamide 4277186 11110677 13833426 10281903 14316072 7410145 6618744 8883110 2213699 2412727 4357315 995378 1228530 PIPES 825474 1064393 1223219 233798 221031 1354207 1000181 1376942 830517 973407 1068258 112676 172396 Slaframine 459563 413314 545309 421375 413184 630523 473906 589115 466897 352198 543099 314069 345755 Sphinganine(d17:0) 28717918 23236784 21780930 29126144 35665128 52373948 46717548 55768080 17538150 20227442 23676042 17541948 37466368 Taurine 13310694 11962101 16674815 9738794 15146865 14350048 13441686 14433775 11570530 11764690 17547616 7038754 8975689 UDP-D-galactose 1732254 1850743 2176887 6039537 2189431 14116575 9778328 13676636 3397265 4543395 1066871 881327 875715 UDP-glucuronate 647271 715190 808013 946100 750201 806429 448145 708555 441960 522798 525043 101488 321105 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time Mass KEGGid Lmid InchiKEY HMDBID (3R)-beta-Leucine 11.50337328 131.0946273 C02486 0 GLUJNGJDHCTUJY-RXMQYKEDSA-N HMDB03640 (3R)-beta-Leucine_1 12.58465997 131.094664 C02486 0 GLUJNGJDHCTUJY-RXMQYKEDSA-N HMDB03640 (S)-1-Pyrroline-5-carboxylate 9.493892195 113.0476036 C03912 0 DWAKNKKXGALPNW-BYPYZUCNSA-N HMDB01301 [FA (16:2)] N-hexadecyl-ethanolamine 7.060679154 299.2823519 C16512 LMFA08040013 HXYVTAGFYLMHSO-UHFFFAOYSA-N HMDB02100 [FA (16:2)] N-hexadecyl-ethanolamine_1 6.207058032 299.2823503 C16512 LMFA08040013 HXYVTAGFYLMHSO-UHFFFAOYSA-N HMDB02100 [FA (16:2)] N-hexadecyl-ethanolamine_2 5.093167775 299.2823709 C16512 LMFA08040013 HXYVTAGFYLMHSO-UHFFFAOYSA-N HMDB02100 [FA (18:1)] 9Z-octadecenamide 4.006774139 281.2718323 0 LMFA08010004 FATBGEAMYMYZAF-KTKRTIGZSA-N HMDB02117 [FA oxo(8:1)] 5-oxo-7-octenoic acid 4.942588679 156.0785344 0 LMFA01060165 HWLHBDCASWFKNP-UHFFFAOYSA-N 0 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.457726078 481.3531294 C13903 LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N 0 [PI(36:0) 3.566713195 879.5831486 0 LMGP06010002 BNQXGMKDXNGGJW-ORROODQUSA-N 0 [SP (14:0)] N-(tetradecanoyl)-1-beta-glucosyl-sphinganine 3.987339444 695.5308897 0 LMSP0501AA28 SCBSLJVBXYHZPZ-ISTDJTIDSA-N 0 [SP] Pramanicin 7.238092211 386.2413203 0 LMSP01080048 BOWRHOKHYKPEAR-YRMVZDNFSA-N 0 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 4.894440604 368.3441688 0 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N 0 1,3,5-trimethoxybenzene 4.720184502 168.078678 D01792 0 LKUDPHPHKOZXCD-UHFFFAOYSA-N 0 14-Methyl-8Z-hexadecen-1-ol 7.382792351 271.287513 0 LMFA05000203 QRFJDYPDABYWFH-ALCCZGGFSA-N 0 1-O-Methyl-myo-inositol 13.4006897 216.0611369 C03659 0 DSCFFEYYQKSRSV-AGZHHQKVSA-N 0 2-Amino-4-methylpentanoic acid 4.824161072 131.0946185 0 LMFA01100048 ROHFNLRQFUQHCH-UHFFFAOYSA-N 0 2'-azido-dCTP 16.43367652 546.9544244 0 0 HWSNFUNJICGTGY-RNMRRNDGSA-J 0 2-Methylbutyroylcarnitine 7.462370827 245.1627711 0 0 IHCPDBBYTYJYIL-UHFFFAOYSA-N HMDB00378 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone 17.18056007 218.0192348 0 0 ZDUUJTSRZWILGW-UPHRSURJSA-L 0 3-(3,4-Dihydroxyphenyl)lactate 16.51661333 220.0349504 C01207 0 PAFLSMZLRSPALU-UHFFFAOYSA-N HMDB03503 3-(3,4-Dihydroxyphenyl)lactate_1 15.29809723 220.0349172 C01207 0 PAFLSMZLRSPALU-UHFFFAOYSA-N HMDB03503 3-deoxy-D-galactose 9.83863444 188.0660827 0 0 RUIACMUVCHMOMF-HSUXUTPPSA-N 0 3-Hydroxy-2-methylpyridine-5-carboxylate 9.014586851 170.0691466 C01270 0 NYEFWJFPBFRRKU-UHFFFAOYSA-N 0 3-Ketosphingosine 3.980527032 314.2932445 C06121 LMSP01010002 VWTPJNGTEYZXFV-ZWKQNVPVSA-N 0 3-Methylguanine 12.3487971 165.0650658 C02230 0 XHBSBNYEHDQRCP-UHFFFAOYSA-N HMDB01566 4-(Trimethylammonio)but-2-enoate 12.95316552 143.0946697 C04114 0 GUYHPGUANSLONG-SNAWJCMRSA-N 0 4-Aminobutanoate 15.01851946 103.0632801 C00334 LMFA01100039 BTCSSZJGUNDROE-UHFFFAOYSA-N HMDB00112 4-Guanidinobutanoate 14.78292635 145.085117 C01035 0 TUHVEAJXIMEOSA-UHFFFAOYSA-N HMDB03464 4-Imidazolone-5-propanoate 11.21246065 156.0535048 C03680 0 HEXMLHKQVUFYME-UHFFFAOYSA-N HMDB01014 5-exo-Hydroxy-1,2-campholide 4.692489454 184.1099328 C03843 0 CLHVOQQIYBCJNZ-PRZNWYJVSA-N 0 5'-Methylthioadenosine 6.281486109 297.0895073 C00170 0 WUUGFSXJNOTRMR-IOSLPCCCSA-N HMDB01173 5-methylthiodeoxyribose-1-phosphate 14.39405763 261.0432957 0 0 RYLZAJAHDRUQIT-JKUQZMGJSA-L 0 5-Oxo-1,2-campholide 4.790011664 182.0943322 C02952 LMPR0102120042 UDJVKSCOEHSXBZ-UHFFFAOYSA-N 0 5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid-d4 14.70412448 340.2551325 0 LMFA03020030 0 0 Adenine 9.153584524 135.0544815 C00147 0 GFFGJBXGBJISGV-UHFFFAOYSA-N HMDB00034 Adenosine 8.580446519 267.09667 C00212 0 OIRDTQYFTABQOQ-KQYNXXCUSA-N HMDB00050 Ala-Ala-Gly-Tyr 15.7773096 402.150926 0 0 0 0 Arg-OEt 20.94554876 202.1429586 C01404 0 AKGWUHIOEVNNPC-LURJTMIESA-N 0 Asn-Lys-Gly-Ser 13.95753123 404.2020171 0 0 0 0 Aspartyl-L-proline 15.56731533 230.0901774 0 0 UKGGPJNBONZZCM-WDSKDSINSA-N HMDB02335 Asp-Met-Phe-Gly 14.4120271 490.150067 0 0 0 0 beta-Alanyl-L-arginine 16.07983119 245.1485195 C05340 0 DLRGFJGVZXSSTP-LURJTMIESA-N 0 Betaine 10.94801832 117.0789112 C00719 0 KWIUHFFTVRNATP-UHFFFAOYSA-N HMDB00043 Bicine 11.13175062 163.084431 0 0 FSVCELGFZIQNCK-UHFFFAOYSA-N HMDB11727 Bis(2-ethylhexyl)phthalate 3.747262217 390.2768632 C03690 0 BJQHLKABXJIVAM-UHFFFAOYSA-N 0 Choline 20.37473314 103.0996496 C00114 0 OEYIOHPDSNJKLS-UHFFFAOYSA-N HMDB00097 Creatinine 9.436592907 113.0588704 C00791 0 DDRJAANPRJIHGJ-UHFFFAOYSA-N HMDB00562 D-Apiitol 10.05466101 136.0736086 C01569 0 SDXWEZQDLHNYFR-BYPYZUCNSA-N 0 decanamide 4.427929837 171.1622991 0 LMFA08010005 TUTWLYPCGCUWQI-UHFFFAOYSA-N 0 DG(34:0) 4.66498664 618.5192239 C00165 LMGL02010003 VYQDALBEQRZDPL-DHUJRADRSA-N HMDB07156 DG(34:1) 3.603511963 611.5480492 0 LMGL02010004 GSEVZLBSIOIEFK-AAOCECEDSA-N 0 DG(36:0) 4.689982783 646.5508692 0 0 DINFAYNBAABMIP-QNGWXLTQSA-N 0 D-Glucose 13.49989017 202.0454278 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 Dodecanoylcarnitine 4.632574632 343.2720878 0 0 FUJLYHJROOYKRA-QGZVFWFLSA-N HMDB02250 D-Ribose 11.15157667 172.0348728 C00121 0 HMFHBZSHGGEWLO-SOOFDHNKSA-N HMDB00283 dTTP 16.06264441 499.0158857 C00459 0 NHVNXKFIZYSCEB-XLPZGREQSA-N HMDB01342 Epsilon-(gamma-Glutamyl)-lysine 16.57885249 275.1481554 0 0 JPKNLFVGUZRHOB-YUMQZZPRSA-N HMDB03869 FA (10:2) Decadienoic acid 4.213094991 168.1149668 0 LMFA01030101 YKHVVNDSWHSBPA-JPDBVBESSA-N 0 FA (12:1) dodecenoic acid 3.891800023 198.1620223 0 LMFA01030037 PAWGRNGPMLVJQH-ZHACJKMWSA-N HMDB10729 FA (14:2) tetradecadienal 4.033916669 208.1826796 0 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N 0 FA (9:1) nonenal 4.183163884 157.1466318 0 LMFA06000041 BSAIUMLZVGUGKX-BQYQJAHWSA-N 0 FA hydroxy(6:0) 9.214057159 149.1052598 0 LMFA01050011 NYHNVHGFPZAZGA-UHFFFAOYSA-N HMDB01624 FA hydroxy(9:0) hydroxy-nonanoic acid 5.679750041 191.1521671 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 FA hydroxy(9:0) hydroxy-nonanoic acid_1 5.039582707 191.1521976 0 LMFA01050024 BTJFTHOOADNOOS-UHFFFAOYSA-N 0 FA methyl(18:0) 5.233108286 315.3136408 0 LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N HMDB04085 FA methyl(18:0)_1 6.509009669 315.3136782 0 LMFA01020015 BEOUGZFCUMNGOU-UHFFFAOYSA-N HMDB04085 FA oxo(18:0) 3.777712784 298.2508303 0 LMFA01060060 YQGGUZWHNVQJMF-UHFFFAOYSA-N HMDB10736 Gamma-Glutamylglutamine 14.27957583 275.1115368 C05283 0 JBFYFLXEJFQWMU-WDSKDSINSA-N HMDB11738 GDP-mannose 18.52544169 605.0768687 C00096 0 MVMSCBBUIHUTGJ-GDJBGNAASA-N HMDB01163 Glu-Thr 14.64768817 248.1008601 0 0 0 0 Gly-Arg 16.81542219 231.1330075 0 0 0 0 Guanidinoacetate 15.69078755 117.0538125 C00581 0 BPMFZUMJYQTVII-UHFFFAOYSA-N HMDB00128 hexanediol 1,6-bisphosphate 13.87358403 295.0585688 0 0 WEFLHIGSMGJZMW-UHFFFAOYSA-J 0 Homostachydrine 9.469927865 157.1102969 C08283 0 XULZWQRXYTVUTE-ZETCQYMHSA-N 0 Hydroxybutyrylcarnitine 10.69867772 247.1417779 0 0 0 HMDB13127 Hymenoflorin 4.456731415 280.130967 C09480 0 CZSKPULURGIUQE-BOLSYAAGSA-N 0 Hypoxanthine 10.00049546 136.0385521 C00262 0 FDGQSTZJBFJUBT-UHFFFAOYSA-N HMDB00157 Ile-Ala-Gly 13.47326732 259.153108 0 0 0 0 Ile-Lys 19.88693679 259.1898529 0 0 0 0 Ile-Lys-Lys-Ser 10.72888658 474.3182235 0 0 0 0 Ile-Lys-Pro 20.5501954 356.2437731 0 0 0 0 L-Alanine 14.55685059 89.04761945 C00041 0 QNAYBMKLOCPYGJ-REOHCLBHSA-N HMDB00161 L-Carnitine 12.75510607 161.105179 C00487 0 PHIQHXFUZVPYII-UHFFFAOYSA-O HMDB00062 L-Citrulline 15.72038109 175.0956803 C00327 0 RHGKLRLOHDJJDR-BYPYZUCNSA-N HMDB00904 L-isoleucyl-L-proline 9.376404419 228.1473466 0 0 BBIXOODYWPFNDT-UHFFFAOYSA-N HMDB11174 L-Ornithine 21.70597222 132.0898885 C00077 0 AHLPHDHHMVZTML-BYPYZUCNSA-N HMDB00214 L-Tryptophan 11.35484128 204.0899149 C00078 0 QIVBCDIJIAJPQS-VIFPVBQESA-N HMDB00929 L-Tyrosine 12.87286114 181.0739079 C00082 0 OUYCCCASQSFEME-QMMMGPOBSA-N HMDB00158 LysoPC(18:1) 4.324158651 521.348514 0 LMGP01050106 HEEMBWYZIJABCR-ZXAYODBVSA-N 0 Lys-Val 21.45684043 245.1735726 0 0 YQAIUOWPSUOINN-UHFFFAOYSA-N 0 me-iP 4.197446128 238.1202867 0 0 ARJBIAHZHYEFJG-UHFFFAOYSA-N 0 MG(18:0/0:0/0:0) 3.932367282 375.3346464 0 0 VBICKXHEKHSIBG-FQEVSTJZSA-N HMDB11131 MG(18:0/0:0/0:0)_1 4.344623722 375.3346998 0 0 VBICKXHEKHSIBG-FQEVSTJZSA-N HMDB11131 Militarinone A 4.002564748 459.2620179 C12333 0 TURMFSNDIZERMD-FOBKFMRFSA-N 0 N(pi)-Methyl-L-histidine 11.90968124 169.0851238 C01152 0 JDHILDINMRGULE-LURJTMIESA-N HMDB00001 N1,N8-diacetylspermidine 16.59526188 229.1786796 0 0 0 0 N2-Acetyl-L-aminoadipate 11.52184436 203.0794395 C12986 0 FTTGAAZKBNZDCZ-LURJTMIESA-N 0 N4-Acetylaminobutanal 7.338012763 129.0789316 C05936 0 DDSLGZOYEPKPSJ-UHFFFAOYSA-N HMDB04226 N6,N6,N6-Trimethyl-L-lysine 21.1050137 188.1525213 C03793 0 MXNRLFUSFKVQSK-QMMMGPOBSA-N HMDB01325 N6-Acetyl-N6-hydroxy-L-lysine 11.50419767 204.1110421 C03955 0 YXKGOSZASIKYPU-ZETCQYMHSA-N 0 N6-Methyl-L-lysine 21.85796534 160.1211689 C02728 0 PQNASZJZHFPQLE-LURJTMIESA-N HMDB02038 N-acetyl -D- glucosaminitol 11.84223553 223.1054604 0 0 DWAICOVNOFPYLS-LXGUWJNJSA-N 0 N-acetyl-demethylphophinothricin 16.74863559 208.0615017 0 0 0 0 N-Acetylglutamine 10.53554179 188.0797536 0 0 KSMRODHGGIIXDV-UHFFFAOYSA-N HMDB06029 N-Acetyl-L-glutamate 5-semialdehyde 9.012264472 173.0687608 C01250 0 BCPSFKBPHHBDAI-LURJTMIESA-N HMDB06488 Nalpha-Methylhistidine 7.379800712 169.085088 C03298 0 CYZKJBZEIFWZSR-LURJTMIESA-N 0 N-hydroxyisoleucine 11.7739405 147.0895255 0 0 YEGAKLYOVHUQIJ-UHFFFAOYSA-M 0 O-Acetylcarnitine 10.34901232 203.1157749 C02571 0 RDHQFKQIGNGIED-MRVPVSSYSA-O HMDB00201 O-Acetyl-L-homoserine 10.66376761 161.0687033 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 O-Butanoylcarnitine 8.07926278 231.1470071 C02862 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N HMDB02013 Octylamine 8.404147203 129.1517366 C01740 0 IOQPZZOEVPZRBK-UHFFFAOYSA-N 0 Octylamine_1 7.335534448 129.1517305 C01740 0 IOQPZZOEVPZRBK-UHFFFAOYSA-N 0 O-Propanoylcarnitine 9.117058625 217.1313679 C03017 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB00824 O-Propanoylcarnitine_1 8.694726708 217.1313535 C03017 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N HMDB00824 PC(36:2) 4.329028437 785.5930149 0 LMGP01040060 RXVOSONMLRHQRN-UNGCUCNDSA-N 0 p-chlorophenylalanine 15.1241959 221.0218907 0 0 NIGWMJHCCYYCSF-UHFFFAOYSA-N 0 PE(32:1) 3.629343732 689.4987616 0 0 0 0 PE(P-36:2) 3.703802066 749.534797 C00350 0 BIYXBOGKCFGRKR-NZWMGPRYSA-N HMDB09050 Peganine 10.39876272 205.1222733 C10733 0 YIICVSCAKJMMDJ-SNVBAGLBSA-N 0 PI(38:3) 3.545060412 905.5978284 0 LMGP06010353 NGBBPVGDVHNQDM-DWJZOTJKSA-N 0 Pyridoxine 7.86612498 169.0738396 C00314 0 LXNHXLLTXMVWPM-UHFFFAOYSA-N HMDB00239 Retronecine 13.11135779 155.0946705 C06177 0 HJSJELVDQOXCHO-HTQZYQBOSA-N 0 Retronecine_1 12.1703989 155.0946519 C06177 0 HJSJELVDQOXCHO-HTQZYQBOSA-N 0 Ricinine 7.383067796 181.0852001 C01526 0 PETSAYFQSGAEQY-UHFFFAOYSA-N 0 Sedoheptulose 13.17236961 232.0558026 C02076 0 HAIWUXASLYEWLM-QTSLKERKSA-N HMDB03219 SM(d18:0/24:1(15Z)) 4.126532639 814.6922264 C00550 0 XZBDYCJQWJNNJB-CFLZVKAOSA-O HMDB12095 SM(d18:0/24:1(15Z))_1 4.518021562 814.6925171 C00550 0 XZBDYCJQWJNNJB-CFLZVKAOSA-O HMDB12095 SM(d34:1) 4.05600694 702.567775 0 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N 0 SM(d34:2) 4.079454168 700.5519684 0 LMSP03010040 QQFVICUNTBNUKN-QQRIYSRRSA-N 0 SM(d40:1) 4.160188897 786.6611975 C00550 LMSP03010006 FJJANLYCZUNFSE-TWKUQIQBSA-O HMDB12103 SM(d42:3) 3.929428471 810.6636584 0 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N 0 sn-glycero-3-Phospho-1-inositol 16.17417297 334.0665631 C01225 0 BMVUIWJCUQSHLZ-UJGXJMNGSA-N HMDB11649 sn-glycero-3-Phosphocholine 13.98375949 257.1025718 C00670 0 SUHOQUVVVLNYQR-MRVPVSSYSA-O HMDB00086 Sphinganine(d17:0) 4.791609603 287.2823729 0 0 0 0 Sphinganine(d17:0)_1 5.39103014 287.282364 0 0 0 0 Sphinganine(d17:0)_2 5.963970497 287.2823584 0 0 0 0 Sphinganine(d17:0)_3 6.472662158 287.28236 0 0 0 0 Sucrose 15.67998878 364.0986295 C00089 0 CZMRCDWAGMRECN-UGDNZRGBSA-N HMDB00258 Tetrahydroharmine 8.084938122 233.1535837 C09243 0 ZXLDQJLIBNPEFJ-MRVPVSSYSA-N 0 Thiamin triphosphate 18.08861416 504.0048501 C03028 0 IWLROWZYZPNOFC-UHFFFAOYSA-O HMDB01512 trans-Hexadec-2-enoylcarnitine 4.434189979 397.3190494 0 0 SOYNLLDADLOGAM-ISLYRVAYSA-N HMDB06317 Tributyl phosphate 3.93321988 266.1645948 C14439 0 STCOOQWBFONSKY-UHFFFAOYSA-N 0 Valeroidine 7.82775611 258.1941313 C10869 0 APLLVFVOTXZBFO-RUJICJSRSA-N 0 Vicianose 14.18443183 329.1320098 C01625 0 QYNRIDLOTGRNML-ULAALWPKSA-N 0 Vomifoliol 4.12248467 224.1412458 C01760 0 KPQMCAKZRXOZLB-KOIHBYQTSA-N 0 3-Phospho-D-glycerate 17.31224306 185.9929308 C00197 0 OSJPPGNTCRNQQC-UWTATZPHSA-N HMDB00807 4-Oxoproline 10.34686056 129.0425589 C01877 0 HFXAFXVXPMUQCQ-BYPYZUCNSA-N 0 5'-Phosphoribosyl-N-formylglycinamide 15.1670929 314.0515343 C04376 0 VDXLUNDMVKSKHO-AYZDMWBASA-N HMDB01308 Acetyl-CoA 12.10601451 809.1254148 C00024 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N HMDB01206 ADP 15.06171219 427.0293277 C00008 0 XTWYTFMLZFPYCI-KQYNXXCUSA-N HMDB01341 AMP 13.52002703 347.0629629 C00020 0 UDMBCSSLTHHNCD-KQYNXXCUSA-N HMDB00045 ATP 16.51306057 506.9954257 C00002 0 ZKHQWZAMYRWXGA-KQYNXXCUSA-N HMDB00538 CDP 17.21330549 403.0185599 C00112 0 ZWIADYZPOWUWEW-XVFCMESISA-N HMDB01546 CDP-ethanolamine 16.25834579 446.0603302 C00570 0 WVIMUEUQJFPNDK-PEBGCTIMSA-N HMDB01564 Choline phosphate 14.60366828 183.0660074 C00588 0 YHHSONZFOIEMCP-UHFFFAOYSA-O HMDB01565 Citrate 18.65811117 192.0270398 C00158 0 KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB00094 Creatine 14.43078878 131.0694315 C00300 0 CVSVTCORWBXHQV-UHFFFAOYSA-N HMDB00064 CTP 18.54883958 482.984439 C00063 0 PCDQPRRSZKQHHS-XVFCMESISA-N HMDB00082 D-Arabitol 12.82623677 174.050453 C01904 0 HEBKCHPVOIAQTA-QWWZWVQMSA-N HMDB00568 D-Glucose_1 17.14140489 180.0634769 C00221 0 WQZGKKKJIJFFOK-GASJEMHNSA-N HMDB00122 D-myo-Inositol 1,2-cyclic phosphate 17.88935411 242.0192079 C04299 0 SXHMVNXROAUURW-FTYOSCRSSA-N HMDB01125 FA (13:2) tridecadienoic acid 4.209982783 227.1884266 0 LMFA01030244 PTYZGNZCLHAQEB-BNFZFUHLSA-N 0 GDP 18.1950513 443.0243759 C00035 0 QGWNDRXFNXRZMB-UUOKFMHZSA-N HMDB01201 Glu-Ala-Ser 14.52772365 305.1222699 0 0 0 0 Glutathione 14.32057051 307.0834836 C00051 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125 Glutathione_1 15.84515503 307.0838852 C00051 0 RWSXRVCMGQZWBV-WDSKDSINSA-N HMDB00125 GTP 19.58583325 522.990697 C00044 0 XKMLYUALXHKNFT-UUOKFMHZSA-N HMDB01273 Hexose phosphate 17.0959611 260.0297084 C02965 0 NBSCHQHZLSJFNQ-UHFFFAOYSA-N 0 Hypotaurine 14.88573401 109.0197281 C00519 0 VVIUBCNYACGLLV-UHFFFAOYSA-N HMDB00965 L-2-Aminoadipate 14.68036875 161.0687763 C00956 LMFA01170098 OYIFNHCXNCRBQI-BYPYZUCNSA-N HMDB00510 L-Arginine 23.62742771 174.111688 C00062 0 ODKSFYDXXFIFQN-BYPYZUCNSA-N HMDB00517 L-Aspartate 15.01094554 133.0374608 C00049 0 CKLJMWTZIZZHCS-REOHCLBHSA-N HMDB00191 L-beta-aspartyl-L-alanine 15.28055331 204.0745801 0 0 ARSVRKCVNFIICJ-UHFFFAOYSA-N HMDB11162 L-beta-aspartyl-L-leucine 12.32351149 246.1212624 0 0 IYJILWQAFPUBHP-UHFFFAOYSA-N HMDB11166 L-Glutamate 14.6974194 147.0530925 C00025 0 WHUUTDBJXJRKMK-VKHMYHEASA-N HMDB00148 L-Leucine 10.63934445 131.0945684 C00123 0 ROHFNLRQFUQHCH-YFKPBYRVSA-N HMDB00687 L-Lysine 22.37767782 146.105512 C00047 0 KDXKERNSBIXSRK-YFKPBYRVSA-N HMDB00182 L-Methionine 11.23006109 149.0510414 C00073 0 FFEARJCKVFRZRR-BYPYZUCNSA-N HMDB00696 L-Phenylalanine 9.753972656 165.0790524 C00079 0 COLNVLDHVKWLRT-QMMMGPOBSA-N HMDB00159 L-Proline 12.43151225 115.0632731 C00148 0 ONIBWKKTOPOVIA-BYPYZUCNSA-N HMDB00162 Magnoshinin 3.991417303 414.2040965 C10658 0 MWJAXRZVJODRGN-FPTDNZKUSA-N 0 Mannitol 13.73688721 204.0610322 C00392 0 FBPFZTCFMRRESA-UHFFFAOYSA-N HMDB00765 N-Acetyl-D-mannosaminolactone 14.10811191 219.0741966 C03776 0 NELQYZRSPDCGRQ-XZBKPIIZSA-N 0 NAD+ 13.68633821 663.1090764 C00003 0 BAWFJGJZGIEFAR-NNYOXOHSSA-O HMDB00902 NADP+ 16.72019437 743.075483 C00006 0 XJLXINKUBYWONI-NNYOXOHSSA-O HMDB00217 NADPH 17.45101378 745.0914978 C00005 0 ACFIXJIJDZMPPO-NNYOXOHSSA-N HMDB00221 N-Decanoylglycine 4.637110971 229.1678123 0 0 0 HMDB13267 N-Undecanoylglycine 4.472151659 243.183341 0 0 0 HMDB13286 O-Acetyl-L-homoserine_1 9.47272862 161.0687553 C01077 0 FCXZBWSIAGGPCB-YFKPBYRVSA-N 0 Ophthalmicacid 13.20555407 289.1275196 0 0 JCMUOFQHZLPHQP-BQBZGAKWSA-N HMDB05765 PA(30:3) 5.37085452 614.3960107 0 LMGP10010052 YABHEYPJDRWHLB-DXVQNWCJSA-N 0 Pantothenate 8.579793782 219.1106506 C00864 0 GHOKWGTUZJEAQD-ZETCQYMHSA-N HMDB00210 Phosphocreatine 15.17704027 211.035931 C02305 0 DRBBFCLWYRJSJZ-UHFFFAOYSA-N HMDB01511 Picolinamide 7.345279473 122.0479589 C01950 0 IBBMAWULFFBRKK-UHFFFAOYSA-N 0 PIPES 14.85500191 302.0600345 0 0 IHPYMWDTONKSCO-UHFFFAOYSA-N 0 Slaframine 7.331299455 257.1737032 C06185 0 UQNSGOYQGBXKSN-MCIGGMRASA-N 0 Sphinganine(d17:0) 4.321064074 287.2823502 0 0 0 0 Taurine 15.3562714 125.0145964 C00245 0 XOAAWQZATWQOTB-UHFFFAOYSA-N HMDB00251 UDP-D-galactose 16.61599163 566.0549221 C00052 0 HSCJRCZFDFQWRP-WBRQRZOHSA-N HMDB00302 UDP-glucuronate 19.6751319 580.0344022 C00167 0 HDYANYHVCAPMJV-LXQIFKJMSA-N HMDB00935 METABOLITES_END #END