#METABOLOMICS WORKBENCH Huntly1_20250819_060358 DATATRACK_ID:6307 STUDY_ID:ST004121 ANALYSIS_ID:AN006833 PROJECT_ID:PR002590 VERSION 1 CREATED_ON August 19, 2025, 10:54 am #PROJECT PR:PROJECT_TITLE CREBBP-loss confers metabolic and epigenetic vulnerabilities upon lymphoma PR:PROJECT_TITLE cells. PR:PROJECT_SUMMARY Inactivating-mutations of CREBBP are common in diffuse large B-cell lymphoma PR:PROJECT_SUMMARY (DLBCL). We previously demonstrated that Crebbp-/- mice develop mature B-cell PR:PROJECT_SUMMARY malignancies preceded by a pre-malignant phase. Using single-cell RNA-seq of WT PR:PROJECT_SUMMARY and Crebbp-/- B-cells from distinct stages of disease evolution, we discovered PR:PROJECT_SUMMARY expansion of aberrant germinal center B-cells during disease progression. Both PR:PROJECT_SUMMARY Crebbp-/- murine and human CRISPR-engineered isogenic CREBBP-null cells PR:PROJECT_SUMMARY displayed reduced expression of BCR-signaling genes and increased OXPHOS PR:PROJECT_SUMMARY transcriptional programs, a finding recapitulated in DLBCL patients with low PR:PROJECT_SUMMARY CREBBP expression. Mechanistically, BCR-signaling decreased upon CREBBP loss, PR:PROJECT_SUMMARY alleviating p65-mediated repression of the transcriptional coactivator PGC1β, PR:PROJECT_SUMMARY resulting in enhanced OXPHOS transcriptional programs. This metabolic PR:PROJECT_SUMMARY vulnerability could be targeted therapeutically. Furthermore, CREBBP-loss also PR:PROJECT_SUMMARY conferred an epigenetic vulnerability by altering the landscape of acetylated PR:PROJECT_SUMMARY transcription factors, including BET proteins, at super-enhancers. Combined PR:PROJECT_SUMMARY inhibition of complex I and BET proteins exploited the metabolic and epigenetic PR:PROJECT_SUMMARY vulnerabilities of Crebbp-/- tumors, extending lymphoma survival in vivo. PR:INSTITUTE Cambridge Stem Cell Institute PR:LAST_NAME Horton PR:FIRST_NAME Sarah PR:ADDRESS Puddicombe Way, Cambridge, Cambridgeshire, CB2 0AW, United Kingdom PR:EMAIL sjh244@cam.ac.uk PR:PHONE +44 1223 763368 #STUDY ST:STUDY_TITLE Assessing the dependence of murine WT and Crebbp-/- tumour B cells on palmitate ST:STUDY_TITLE to fuel Oxidative Phosphorylation. ST:STUDY_SUMMARY The objective of this experiment was to compare the oxidation of palmitate by ST:STUDY_SUMMARY murine WT and Crebbp-/- tumour B cells by examining the relative incorporation ST:STUDY_SUMMARY of palmitate into TCA cycle-derived intermediates in these cells. To test this ST:STUDY_SUMMARY hypothesis we cultured CD19+ splenocytes isolated from WT and Crebbp-/- tumour ST:STUDY_SUMMARY mice for 4 hours in Seahorse RPMI with U13C-labelled palmitate stable isotope ST:STUDY_SUMMARY tracer. Data were generated from 5 independent cultures. ST:INSTITUTE Cambridge Stem Cell Institute ST:LAST_NAME Horton ST:FIRST_NAME Sarah ST:ADDRESS Puddicombe Way, Cambridge, Cambridgeshire, CB2 0AW, United Kingdom ST:EMAIL sjh244@cam.ac.uk ST:PHONE +44 1223 763368. #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - SH_269 Genotype:WT | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_269.raw SUBJECT_SAMPLE_FACTORS - SH_270 Genotype:WT | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_270.raw SUBJECT_SAMPLE_FACTORS - SH_271 Genotype:WT | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_271.raw SUBJECT_SAMPLE_FACTORS - SH_272 Genotype:WT | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_272.raw SUBJECT_SAMPLE_FACTORS - SH_273 Genotype:WT | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_273.raw SUBJECT_SAMPLE_FACTORS - SH_279 Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_279.raw SUBJECT_SAMPLE_FACTORS - SH_280 Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_280.raw SUBJECT_SAMPLE_FACTORS - SH_281 Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_281.raw SUBJECT_SAMPLE_FACTORS - SH_282 Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_282.raw SUBJECT_SAMPLE_FACTORS - SH_283 Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells RAW_FILE_NAME(Raw file name)=SH_283.raw #COLLECTION CO:COLLECTION_SUMMARY 1x106 CD19+ splenocytes were plated in 24-well plates in Seahorse RPMI media CO:COLLECTION_SUMMARY with U13C-labelled palmitate stable isotope tracer (5 replicates for each CO:COLLECTION_SUMMARY condition). Before extraction, cells were counted using a separate counting CO:COLLECTION_SUMMARY plate. After that, cells were washed at room temperature with PBS twice and then CO:COLLECTION_SUMMARY kept on ice prior to adding the metabolite extraction solution. CO:SAMPLE_TYPE Splenocytes #TREATMENT TR:TREATMENT_SUMMARY CD19+ splenocytes were cultured for 4 hours in Seahorse RPMI media supplemented TR:TREATMENT_SUMMARY with 10% dialyzed FCS, 2mM glutamine with 1:1000 CD40Ab at a concentration of 1 TR:TREATMENT_SUMMARY x 106/ml. For the palmitate tracing experiments 11.1 mM unlabeled glucose and 50 TR:TREATMENT_SUMMARY μM palmitate tracer were added. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After the PBS washes, 100μL metabolite extraction solution (50% methanol, 30% SP:SAMPLEPREP_SUMMARY acetonitrile, 20% ultrapure water, 5 μM final concentration valine-d8) was SP:SAMPLEPREP_SUMMARY added to each sample. The samples were vortexed for 20 seconds and incubated for SP:SAMPLEPREP_SUMMARY 5 minutes in a dry ice / methanol bath and stored at -80°C overnight. The next SP:SAMPLEPREP_SUMMARY day the samples were incubated at 4°C with shaking for 15 minutes and then SP:SAMPLEPREP_SUMMARY centrifuged for 20 minutes at maximum speed at 4°C. The top 80% of supernatant SP:SAMPLEPREP_SUMMARY was then transferred to individual autosampler vials and stored at -80°C prior SP:SAMPLEPREP_SUMMARY to analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 20 mM ammonium carbonate; 0.05% ammonium hydroxide CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0-2 min: 80% B; 2-17 min: linear gradient from 80% B to 20% B; 17-17.1 min: CH:FLOW_GRADIENT linear gradient from 20% B to 80% B; 17.1-23 min: hold at 80% B. CH:FLOW_RATE 0.200 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Metabolites were measured with Vanquish Horizon UHPLC coupled to an Orbitrap MS:MS_COMMENTS Exploris 240 mass spectrometer (both Thermo Fisher Scientific) via a heated MS:MS_COMMENTS electrospray ionization source. The spray voltages were set to +3.5kV/-2.8 kV, MS:MS_COMMENTS RF lens value at 70, the heated capillary held at 320 °C, and the auxiliary gas MS:MS_COMMENTS heater held at 280 °C. The flow rate for sheath gas, aux gas and sweep gas were MS:MS_COMMENTS set to 40, 15 and 0, respectively. For MS1 scans, mass range was set to MS:MS_COMMENTS m/z=70-900, AGC target set to standard and maximum injection time (IT) set to MS:MS_COMMENTS auto. Data acquisition for experimental samples used full scan mode with MS:MS_COMMENTS polarity switching at an Orbitrap resolution of 120000. Data acquisition for MS:MS_COMMENTS untargeted metabolite identification was performed using the AcquireX Deep Scan MS:MS_COMMENTS workflow, an iterative data-dependent acquisition (DDA) strategy using multiple MS:MS_COMMENTS injections of the pooled sample. In brief, sample was first injected in full MS:MS_COMMENTS scan-only mode in single polarity to create an automated inclusion list. MS2 MS:MS_COMMENTS acquisition was then carried out in triplicate, where ions on the inclusion list MS:MS_COMMENTS were prioritized for fragmentation in each run, after which both the exclusion MS:MS_COMMENTS and inclusion lists were updated in a manner where fragmented ions from the MS:MS_COMMENTS inclusion list were moved to exclusion list for the next run. DDA full MS:MS_COMMENTS scan-ddMS2 method for AcquireX workflow used the following parameters: full scan MS:MS_COMMENTS resolution was set to 60000, fragmentation resolution to 30000, fragmentation MS:MS_COMMENTS intensity threshold to 5.0e3. Dynamic exclusion was enabled after 1 time and MS:MS_COMMENTS exclusion duration was 10s. Mass tolerance was set to 5ppm. Isolation window was MS:MS_COMMENTS set to 1.2 m/z. Normalized HCD collision energies were set to stepped mode with MS:MS_COMMENTS values at 30, 50, 150. Fragmentation scan range was set to auto, AGC target at MS:MS_COMMENTS standard and max IT at auto. Xcalibur AcquireX method modification was on. Mild MS:MS_COMMENTS trapping was enabled. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples SH_269 SH_270 SH_271 SH_272 SH_273 SH_279 SH_280 SH_281 SH_282 SH_283 Factors Genotype:WT | Tracer:Palmitate | Sample source:Cells Genotype:WT | Tracer:Palmitate | Sample source:Cells Genotype:WT | Tracer:Palmitate | Sample source:Cells Genotype:WT | Tracer:Palmitate | Sample source:Cells Genotype:WT | Tracer:Palmitate | Sample source:Cells Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells Genotype:Crebbp-/- Tumour | Tracer:Palmitate | Sample source:Cells 2/3-phosphoglycerate_m+0 4047713.487 2935849.273 2071399.997 3599771.356 2940932.499 3791029.408 4602552.751 6478510.5 5180959.968 4833571.559 2/3-phosphoglycerate_m+3 84851.7638 58360.01715 14112.89551 277431.5505 2294739.69 40218.99636 3049366.773 545442.0817 1157516.089 108412.7844 2-hydroxyglutarate_m+0 11583245.51 10453695.17 13140832.28 11799400.11 10765641.66 8964269.867 9953852.546 9604016.403 10167724.54 8864220.08 2-hydroxyglutarate_m+1 98881.24126 76363.21516 44878.51572 83522.67762 108498.1026 212387.9215 208214.9118 218533.4292 242543.0695 207890.1294 2-hydroxyglutarate_m+2 621105.9274 527153.8305 614767.4474 577900.4255 623581.1546 1195053.098 1294722.784 1222660.165 1142609.761 1180597.649 2-hydroxyglutarate_m+3 227435.0459 180877.8301 232750.0285 218186.7334 264842.1404 391201.1648 394911.8671 404821.1448 392292.6367 359599.0357 2-hydroxyglutarate_m+4 352578.1813 297361.3439 293901.1395 315047.9207 344040.7327 707090.0604 734441.0649 806836.6741 738095.1879 678492.8114 2-hydroxyglutarate_m+5 215938.2554 311623.8671 320260.9613 196079.7162 234749.591 186772.3503 321830.7746 260508.744 321117.5417 302731.4278 2-oxoglutarate_m+0 8256139.577 7406245.811 7269684.147 7676639.183 5388023.603 10501648.05 8040190.415 16054853.66 15632343.71 14154974.79 2-oxoglutarate_m+1 1163064.138 1130783.954 892363.773 992611.4421 667251.5528 1308963.398 909891.9517 2115889.491 2025128.899 1729842.007 2-oxoglutarate_m+2 3187265.763 2762097.026 2508917.78 2908650.072 1889087.397 4352703.443 3176750.684 6647139.104 6513249.239 5782112.902 2-oxoglutarate_m+3 1373565.652 1114433.063 1023507.708 1211218.361 815040.2901 1542680.448 1173300.69 2420783.597 2358086.584 2076915.489 2-oxoglutarate_m+4 960450.6783 823082.9082 775937.581 890018.2671 627113.767 1215462.704 860119.3443 1795348.59 1735511.519 1559375.324 2-oxoglutarate_m+5 434048.8379 342930.4776 361001.9705 389432.4002 250257.8545 461441.891 314032.9013 623818.1258 609243.6464 550492.1362 Acetylcarnitine_m+0 1353938873 1349954285 1324294438 1371566347 1029217686 700470624.6 687113299.7 1144163676 883951039.7 1028844022 Acetylcarnitine_m+2 434223492.2 440966295.1 437694732.5 449505804.6 365731345.8 226982253.4 228107667.2 294485072.8 252032767.5 259316993.6 aconitate_m+0 5618123.895 5812101.569 5611776.038 6012704.86 4912105.701 6554404.716 5849826.66 8479098.367 7633393.675 8827595.773 aconitate_m+1 1488150.361 1562712.93 1509835.226 1497672.437 1310900.991 1449657.769 1295286.314 1834997.722 1695952.078 1933479.459 aconitate_m+2 3764058.584 3573443.108 3792035.599 3857782.684 3304660.187 4927968.747 4449587.913 5820859.814 5546979.086 5959184.447 aconitate_m+3 2084093.182 1860151.98 2033516.509 2067687.459 1767488.304 2034870.14 1770814.941 2606813.949 2419604.987 2581841.463 aconitate_m+4 1176130.196 1038254.276 1143048.34 1139527.833 1091604.751 1471919.495 1287865.539 1647647.136 1629957.505 1692169.443 aconitate_m+5 348501.1021 300607.7534 339518.0492 342774.2374 381083.9481 532010.419 475422.8768 542220.555 515982.2061 536992.0715 aconitate_m+6 103576.4339 101211.8834 120735.3448 92360.78411 108610.8572 157990.3113 155005.238 164956.3423 156558.6405 192196.0954 Alanine_m+0 21103376.32 16905645.07 20832855.77 17744112.11 20375893.78 68668004.08 63830829.15 60001846.43 65601731.86 64232128.47 Alanine_m+1 531553.3428 205646.3219 496900.2558 414851.6562 469614.4323 2629121.832 2842572.346 2255895.06 2351367.315 2186772.384 Alanine_m+2 674005.4687 388899.3363 505979.1987 547182.7997 608593.1926 3009965.592 3112786.213 2669615.791 2847526.043 2701341.389 Alanine_m+3 323599.3069 215426.4434 267853.5789 230142.1714 346118.9496 935956.0307 1234032.544 983346.8339 944761.3789 1019322.592 argininosuccinate_m+0 137631.4297 73561.44184 155862.7393 107128.666 163606.0446 547946.9622 867842.9311 492696.4499 490333.6315 462944.5845 argininosuccinate_m+1 19192.89196 35623.71997 25465.54896 20189.34058 17829.17161 130796.086 177547.8094 86044.51972 109082.0613 99212.99407 argininosuccinate_m+2 64358.6125 54663.61338 38954.0051 29729.03671 55414.48782 216644.3686 258127.713 202340.9903 208831.1287 145210.3222 argininosuccinate_m+3 0 0 0 0 0 113479.7814 134091.6848 68781.31712 76995.35424 38145.41997 argininosuccinate_m+4 0 0 0 0 0 26057.61308 26540.49946 26884.3698 0 2138.196358 aspartate_m+0 234655393.7 210928299.3 216622456.7 211841177.8 201663327.8 157413757.8 151445222.6 166663374.2 160183521.8 160611474.2 aspartate_m+1 58462901.47 54203744.74 53567514.05 53398681.94 48884143.58 28516703.65 27920063.07 31169934.31 29365806.09 29708049.53 aspartate_m+2 102367406.1 87845227.94 94730184.92 92971483.15 86086088.35 56126781.32 54276710.44 59339061.38 57534935.84 57339847.14 aspartate_m+3 65171109.79 53052104.99 59870749.78 58449891.48 54602973.07 27864574.24 26698647.54 29494902.71 28172500.18 28240817.51 aspartate_m+4 23040462.1 17734533.59 20693586.24 20610683.33 19172563.82 8600897.689 8259468.351 9033372.663 8175001.53 8750033.263 C3-carnitine_m+0 24130037.91 29711959.37 23123242.26 28801258.9 17288934.64 30554634.98 27539451.04 34021886.61 31266240.84 36339368.92 C3-carnitine_m+1 5708106.959 6335230.16 5180313.065 6361725.737 4459557.942 8392394.213 7410207.173 9174343.824 8344235.066 10047953.69 C3-carnitine_m+2 2330026.638 2571967.05 2483094.814 2715662.739 1900241.877 3012048.611 2721569.96 3138645.649 2857417.615 3477361.227 C3-carnitine_m+3 793007.1797 674204.2058 643872.1054 848916.1885 536327.873 1180918.729 910056.8977 951937.9762 873672.2905 1139297.936 C4-carnitine_m+0 33147633.57 28599969.81 33045083.97 31783278.69 28480836.95 10445580.31 8663458.907 7661760.76 9646374.066 8079122.667 C4-carnitine_m+2 841983.467 608959.2945 651450.5048 734362.6546 956480.8337 1307737.544 962805.9351 409748.786 524707.435 553353.9352 C4-carnitine_m+4 2884435.863 2622433.597 2298892.003 2868971.394 2179863.038 2410045.125 1787511.187 946052.654 1351770.417 960254.2481 carbamoylaspartate_m+0 41172.78245 69159.57777 57229.8277 35688.07182 20623.41344 144093.2604 81786.99982 166394.6734 163723.3002 144518.055 carbamoylaspartate_m+1 0 0 0 0 0 29203.22256 13331.07365 22396.40301 47373.14675 26139.65527 carbamoylaspartate_m+2 0 0 0 0 0 37514.49546 41072.49669 45098.37735 38983.89388 30839.40357 carbamoylaspartate_m+3 0 0 0 0 0 29790.15258 5373.203424 23903.2085 19674.17396 8290.413741 CDP-ethanolamine_m+0 2273175.865 1970220.578 2419425.453 2153262.483 2556414.779 4332385.933 4535001.973 4035361.673 3833777.547 4325482.151 CDP-ethanolamine_m+1 0 0 0 0 0 6483.869526 15937.95978 25270.57691 65045.19207 66874.53564 CDP-ethanolamine_m+2 0 0 0 0 0 117490.1091 109508.602 84562.79404 41874.81396 99557.07524 dihydroorotate_m+0 133516.2572 120813.6293 163260.8095 119388.3539 130647.6298 186377.4136 170567.7218 190298.0278 229874.7095 181134.5528 dihydroorotate_m+1 0 0 0 0 0 19912.13541 19268.67551 16846.79458 21936.0196 13311.9668 dihydroorotate_m+2 0 0 0 0 0 26155.91115 29740.83461 28668.18718 54008.1603 24324.07614 fumarate_m+0 1434487.089 0 0 1573707.327 1418932.155 4043674.582 3800461.158 2514721.95 3247959.928 3269606.213 fumarate_m+2 762557.2518 507474.2194 806927.4475 645749.549 814183.2103 1577420.129 1393575.179 1037556.086 1148947.103 1114318.489 fumarate_m+3 366767.2695 313394.0948 363621.6702 312835.0286 400300.1477 689238.3243 664996.6692 463837.6097 546749.7858 494532.8402 fumarate_m+4 141783.1071 0 0 0 161611.4735 226493.9135 227179.1464 0 0 121830.2961 gamma-aminobutyrate_m+0 4090865.553 3545355.472 3887978.93 3398023.172 3673874.569 3971112.662 3357445.966 4040206.366 3687348.642 4064389.991 gamma-aminobutyrate_m+1 1344166.874 1188504.531 1393077.736 1312210.052 1347939.573 1273097.847 1037830.333 1353392.931 1241520.53 1318680.219 gamma-aminobutyrate_m+2 998086.3221 847661.2202 959587.0019 899877.3431 881444.4999 816635.1879 685419.9601 830748.1303 754601.9376 752026.8757 gamma-aminobutyrate_m+3 619360.7915 585882.1135 595761.5296 581798.2425 614645.5996 545006.8741 462756.3854 545728.8785 452842.7874 501524.6437 gamma-aminobutyrate_m+4 166005.9968 126079.6382 168393.8305 180669.7241 113357.7598 132648.0313 127141.2776 111961.3344 121753.9728 132842.5332 glutamate_m+0 313374319.3 286063853.7 293811047.1 281037753.8 275362269.3 233300832.7 226988399.1 245766896.8 231643522.5 246967944.1 glutamate_m+1 51580646.23 47397535.52 47966764.28 45494785.74 42533320.91 31599332.09 31374244.41 34220458.9 31766024.54 33635650.85 glutamate_m+2 135607246.3 120138262.1 128309273.6 122479373.7 117109735.5 103499072.5 100971320.6 105377573.9 103223978.6 106191641.3 glutamate_m+3 60875960.47 51832579.36 57909292.17 54431135.31 52053351.9 37854679.31 36651361.16 38270601.6 36403629.97 38117072.63 glutamate_m+4 43998115.52 35982901.45 41400878.7 38807638.16 39015694.33 28488235.51 28507910.2 29036717.56 27148754.7 28500397.69 glutamate_m+5 18103444.12 14096660.23 17039433.4 16262817.59 16075403.43 10608968.99 10268519.43 10001778.85 9723191.055 10559974.04 glutamine_m+0 532525320 408693679.8 574813011.4 455815387 823498233.8 1023879286 918656633.7 1077561801 1027520678 1001709502 glutamine_m+1 1109155.664 771853.8952 891702.7705 731430.724 1393115.731 1068494.749 818172.1453 887997.1384 478709.0728 1247489.48 glutamine_m+2 3881539.226 2781265.121 3158080.295 3191805.866 2911255.755 2063039.796 1858106.927 1863137.872 2060023.493 1954728.027 glutamine_m+3 1625604.639 1197915.603 1530851.836 1272015.503 1341551.561 796583.5304 791996.8238 777715.836 751268.0607 821679.0941 glutamine_m+4 1331575.409 959367.7831 1306696.073 1235423.555 1120963.199 790215.1092 680454.2299 588676.3194 682017.1388 612806.7249 glutathione reduced_m+0 299485805.3 267178250.9 276891396.4 284858772.2 282011677.6 186341804.5 183869348.5 183066102.6 182632714.6 179305713.2 glutathione reduced_m+2 4674898.819 3854381.147 4569804.275 4478949.428 4810046.515 4331685.748 5080736.781 4658437.876 4517092.667 4468899.751 glutathione reduced_m+3 3706901.823 2906316.655 2759256.557 3089213.575 2603655.812 2258454.038 1957764.414 2277716.595 1786049.997 2533306.431 glutathione reduced_m+4 2633635.594 2456829.409 2493320.011 2260668.687 2275314.188 1854502.028 1791476.798 1926872.084 1601080.657 1780405.777 glycerol 3-phosphate_m+0 741144.9544 700949.7697 629123.6301 659243.9349 547956.533 400736.6446 444612.5228 685824.9354 585635.5883 559757.4251 glycerol 3-phosphate_m+1 418340.378 516186.415 938741.5479 390028.3206 164268.755 412197.8419 251211.6037 222916.6982 336497.1269 504904.0701 glycerol 3-phosphate_m+2 59925.28648 111368.5465 258048.5904 59605.28436 3344.099156 73398.18927 9980.596976 10046.9067 43516.03814 67301.874 glycerol 3-phosphate_m+3 134510.0835 154202.1604 395037.9755 127658.4493 83987.79913 123132.1229 204987.7235 79408.62162 129852.15 180000.6311 glycerophosphocholine_m+0 176889941.6 134167313.3 170195854.1 149168315.1 172679731.1 56370399.45 56873297.44 52293360.39 50141352.05 47217850.94 glycerophosphocholine_m+3 2339361.965 3151553.669 1853966.576 2718591.788 2547663.224 927648.3292 582544.8558 1110012.006 686564.2335 960604.4801 Hexadecanoylcarnitine_m+0 62704020.45 97193478.03 68375030.97 97973700.98 48714265.39 56785030.77 46578558.49 43958418.47 44609936.33 45168233.95 Hexadecanoylcarnitine_m+16 16077392.02 21780271.81 16736922.25 21883923.43 14363050.25 25291342.6 22436164.43 13120351.94 16334270.87 13915266.55 Hydroxybutyrylcarnitine_m+0 33139886.65 33597940.59 35139916.95 33111878.92 29935368.98 47363134.2 52700000.47 53932681.12 52304908.09 53964787.8 Hydroxybutyrylcarnitine_m+4 14142422.83 13237430.02 14761384.28 13686912.07 12661884.02 32476405.08 34635602.01 32722599.04 31884931.65 32886992.49 lactate_m+0 15405631.42 12245030.48 15314732.05 12512072.47 20397494.45 48684253.38 31735444.57 26274520.45 29743830.03 31096508.64 lactate_m+1 528647.6006 554431.2257 0 444592.5054 901956.8067 2670227.886 2111626.545 1271329.655 1880664.19 1549314.147 lactate_m+2 445945.8262 328923.6272 568913.2352 352358.1736 627122.5117 2803161.5 2284905.598 1390897.277 1799541.794 1656030.256 malate_m+0 32408373.48 32257499.53 41588214.05 32933076.58 32051896.39 63282258.57 66285193.06 56428130.94 61519645.15 59506756.63 malate_m+1 7890545.91 7996956.008 9575200.469 7952293.401 7491417.82 11763526.36 12162491.41 10742209.47 11346785.04 10900199.74 malate_m+2 13068892.99 11902645.88 16166097.16 12678433.03 12836714.2 22088990.32 22668890.7 18574193.53 20653581.62 19325364.08 malate_m+3 8096260.054 7141498.741 9923044.257 8284109.641 8345612.293 10942749.7 11071768.92 9007961.997 10033728.44 9605453.712 malate_m+4 2882316.23 2343553.091 3529436.962 2895385.072 2811444.809 3306879.327 3273042.323 2817369.331 2828862.814 2954884.554 N-acetylaspartate_m+0 42622817.64 37596599.88 37301613.88 38312077.39 35054792.35 9191003.969 7902736.404 8308632.907 8380059.576 8678196.23 N-acetylaspartate_m+2 34572.55827 0 0 0 28379.50021 505206.6789 343709.0331 417005.2648 452555.4823 403592.4828 N-acetylaspartate_m+3 108478.877 41237.72924 39910.92569 34246.40395 44643.35716 77786.8018 98307.28779 65882.7788 47959.90256 78026.26194 N-acetylaspartate_m+4 596127.8155 711896.3709 840297.9451 546432.2751 572948.8382 363264.5697 531555.2418 428664.5479 556764.8138 429849.5122 N-acetylaspartate_m+5 0 0 0 0 0 0 0 0 0 0 N-acetylaspartate_m+6 0 0 0 0 0 0 0 0 0 0 N-acetylglutamate_m+0 1803494.029 1906576.706 2507098.706 1943778.782 1595985.94 968786.8944 1107358.827 1072997.472 1178250.896 1147121.489 N-acetylglutamate_m+2 66935.99875 80054.96336 81360.73538 84325.01486 54068.19272 84894.66112 79419.55288 90142.04736 93826.30244 83317.13151 N-acetylglutamine_m+0 486220.1899 446273.852 574591.9477 485297.6002 523373.2921 920446.902 833458.9764 900786.9329 881742.0223 1027909.814 N-acetylglutamine_m+2 165075.3683 117729.3936 171606.1453 126909.7667 183559.1257 431450.6684 362031.1173 359605.864 413199.3052 404353.2135 ornithine_m+0 2218743.845 2370599.561 3211854.642 2515008.678 3477745.228 2456881.436 2155554.668 3323519.624 2409505.723 1797914.494 ornithine_m+1 47100.42135 63008.95152 0 55147.15022 42977.37468 80560.66898 7263.510086 104154.1782 67983.93054 39758.03438 ornithine_m+2 340430.7461 370782.7794 352921.8012 345080.5725 268694.1081 463691.9586 323307.0242 485826.006 380450.097 415765.502 ornithine_m+3 131444.6142 33229.9187 15477.65953 131976.6119 74488.28044 122229.5248 32449.58731 117733.6986 75464.65622 113162.4748 ornithine_m+4 0 0 0 0 0 0 0 0 0 0 orotate_m+0 265198.0545 139679.7897 229391.6051 146450.8787 402973.3817 1475125.378 889854.6028 376470.8961 655111.8152 754704.0461 orotate_m+1 0 0 0 0 0 479061.9565 309096.9691 86238.97285 178946.0723 187392.5375 orotate_m+2 0 0 0 0 0 613955.1431 353528.6787 114006.0368 266625.7026 285743.0912 orotate_m+3 0 0 0 0 0 407366.6631 203366.0825 55742.9787 150817.1484 164300.497 orotate_m+4 0 0 0 0 0 135030.3432 64997.07964 0 31116.25004 47229.46718 orotidine_m+0 12557337.76 10228064.71 15944171.9 11411080.23 11013706.36 13241392.75 15393462.83 16630723.94 15624160.52 15245099.19 orotidine_m+1 130796.5424 64582.60861 141309.6087 91678.46499 106311.5216 175508.8011 277154.159 285107.5192 257383.0467 256742.6277 orotidine_m+2 459068.6736 318850.8486 612939.5795 354488.5632 393585.75 564233.7543 677952.8209 699933.5682 638324.7674 700287.353 orotidine_m+3 318358.366 247668.4432 417137.6862 296058.2695 318073.2399 396657.7823 435716.9289 518101.9877 445832.4688 413442.9259 orotidine_m+4 95960.97363 108799.4276 127545.0491 101741.6101 70847.9032 125870.3228 144519.8737 225619.0596 163021.887 177370.5043 palmitate_m+0 4216025484 4841614749 4061428440 4497466127 3890467680 2033566907 2754191089 2216674394 2487234998 2320453641 palmitate_m+16 108628745 114249045.5 101870637.8 114160325 106622671.3 75468255.16 48438855.42 47771266.19 45397712.14 41934468.27 phosphoenolpyruvate_m+0 718120.283 1060599.189 649843.5772 1156413.599 595639.2194 636788.4016 963288.2385 1511418.284 1091054.784 1197097.052 phosphoenolpyruvate_m+1 14024.40918 23240.97686 19711.66294 17969.84643 0 10064.02522 18197.69611 77972.02336 46971.03175 52334.36928 proline_m+0 609454640.4 494473007.1 639144230.9 525318632 676668464.8 1334661341 1196874082 1238414241 1264106563 1288493128 proline_m+1 7812751.744 6441024.347 7321553.582 7020459.545 6956184.277 19071454.86 17712196.77 18965848.94 19141548.35 20231480.79 proline_m+2 26073012.98 20071981.48 25554697.28 22064038.25 22310487.03 89717324.03 82886518.89 84351380.77 85827809.51 90094622.4 proline_m+3 9431799.416 7387895.826 9667746.979 8440102.238 8573778.583 31735832.91 29960294.84 29418621.02 29910396.64 31583637.56 proline_m+4 8112417.881 6001584.927 7837672.483 7291445.144 7069073.653 28624832.35 26169407.81 26902212.6 26217054.96 29143021.14 proline_m+5 3179538.394 2300237.704 3040217.107 2672124.229 2545227.293 10603907.23 9607810.174 9726799.345 9092635.59 10682108.64 pyroglutamate_m+0 25738920.57 25200191.05 33470987.41 25061278.78 35370817.76 37592162.46 33481441.42 38143347.42 36794311.05 36992866.2 pyroglutamate_m+1 314499.9892 377569.5621 411298.6793 352074.6671 277987.6995 722045.5436 888463.2598 838729.6381 921393.9869 932050.6476 pyroglutamate_m+2 1387376.875 1201547.651 1651335.469 1396847.969 1361292.657 3430713.637 3675894.259 3404901.905 3658343.486 3807196.589 pyroglutamate_m+3 544100.9784 330594.5105 588210.9956 471933.3694 414475.6718 1101728.009 1107503.856 1088894.754 1090250.476 1166925.98 pyroglutamate_m+4 447248.5408 325586.4755 487483.1066 399215.2872 397623.2452 926883.0308 1002422.658 927567.6935 952837.2668 1087885.793 pyroglutamate_m+5 699568.9317 858291.3405 834922.9243 730786.5042 761067.9433 674591.9542 715848.5278 698482.8416 675574.198 805994.4976 UDP_m+0 20309497.01 14565342.65 15292146.17 17667496.94 22277628.56 30990250.08 25119837.79 20829091.07 17527421.73 21730849.41 UDP_m+1 1345105.644 1018166.279 881592.5897 1157094.166 1529831.237 3393711.871 2471775.103 2183025.628 1624234.155 2294376.662 UDP_m+2 1513206.111 936560.4134 979598.9893 1179987.319 1656142.816 3541376.953 2709438.752 2314424.682 1758837.197 2443235.154 UDP_m+3 650702.8625 392948.4101 372999.3654 442411.0772 689903.6054 1146154.264 937528.1465 941478.4606 614625.3753 890260.1165 UDP-GlcNAc_m+0 9830545.203 8561580.312 9811959.474 8972481.668 9025410.723 11147403.09 10423214.33 10385962.69 9799716.633 10218012.37 UDP-GlcNAc_m+1 532660.366 340301.8062 467593.1029 450359.4896 382178.2778 1106679.686 897735.8109 901914.452 844530.3511 969350.1053 UDP-GlcNAc_m+2 5591238.242 4456844.021 5455190.92 4969967.562 4909470.459 7609539.552 7232530.901 6997469.466 6404093.915 6884687.185 UDP-GlcNAc_m+3 541427.9018 374264.5527 388046.0997 443194.747 530056.8349 1148117.584 955081.076 1017016.587 931215.2638 1061116.187 UDP-GlcNAc_m+4 350440.1716 281878.2652 370876.112 330184.923 296584.7898 901247.7244 788002.3356 728904.9934 721303.1456 769653.5049 UDP-GlcNAc_m+5 102237.126 79873.76452 115032.5873 87448.52071 91939.58705 288155.6336 271430.7838 233750.243 198067.164 238609.5998 UDP-glucose_m+0 16880060.92 14812053.73 17925035.56 15081318.44 15663858.49 25610695.93 26015309.68 30486064.52 24477095.57 26064188.25 UDP-glucose_m+1 1566589.873 1242049.874 1332250.695 1226229.498 1208301.477 2701940.637 2966826.96 3364210.875 2520168.811 2864128.414 UDP-glucose_m+2 1502278.436 1121049.3 1330925.605 1293389.055 1321944.365 3090302.352 3126631.444 3663105.737 2942931.076 3233406.222 UDP-glucose_m+3 482871.2032 352105.0086 544046.7924 401760.3061 405714.0018 1061431.139 1083032.601 1263187.355 1032031.245 1048421.984 UDP-glucose_m+4 0 0 0 0 0 56811.80222 82885.59459 43370.43073 26445.51662 36006.65256 UDP-glucose_m+5 0 0 0 0 0 21930.22728 23058.36783 43527.82041 0 6677.153627 UDP-glucuronic acid_m+0 2009380.501 1575259.145 1716959.305 1152895.732 1619644.869 1343817.169 1535184.523 1427502.605 970138.3845 1182573.111 UDP-glucuronic acid_m+1 94000.66869 45371.76799 0 65818.4037 46770.64321 141044.5409 117892.6962 128979.0046 42534.42203 120531.0259 UDP-glucuronic acid_m+2 92208.99717 63979.35266 74078.88538 34768.68885 53442.50561 145099.8005 140973.3004 168580.1374 92120.03691 127551.7125 UDP-glucuronic acid_m+3 26775.62907 0 0 0 15451.49589 45351.6053 46997.82322 37386.59519 23513.77427 27255.8605 UMP_m+0 2521471.869 2123386.842 3367164.223 4591188.836 4783370.984 9391845.3 6056938.691 4208569.127 4772009.293 4696326.398 UMP_m+1 154867.7746 87545.31419 163369.4584 343497.521 367319.5848 1000076.226 596445.2912 380547.6265 482696.0302 477308.0084 UMP_m+2 122035.1315 64781.7725 235617.8518 311700.9923 315832.8571 1026074.865 647130.914 472509.5081 459568.3742 503637.9258 UMP_m+3 45148.98753 43574.96007 428.2941623 72062.01708 89099.03598 307771.1545 201674.2134 146820.4013 158124.8557 173181.1863 UTP_m+0 18600841.77 13488620.04 5787219.314 7595338.453 15262112.42 12008198.33 9820004.596 16024970.69 5371215.743 13148497.19 UTP_m+1 1026687.827 728168.3267 0 231792.9033 715217.1934 1105460.514 677372.6659 1535637.415 222246.0461 1303051.324 UTP_m+2 1157984.786 808608.602 76207.0076 349072.3839 1050838.877 1248714.892 827601.2725 1731057.319 348312.9316 1410241.333 UTP_m+3 535780.6194 270300.4797 24984.0193 58537.71524 514108.9812 394281.7036 316426.2565 677464.7638 44581.27661 511079.4155 adenosine 36414156.93 39882411.11 24130642.79 88576737.32 69326682.45 15267708.67 7718766.01 8888328.967 6773464.945 8850208.827 AMP 17753303.77 15083530.84 22647701.49 32670589.31 28213829.4 68303133.13 45861343.44 37899520.92 43012274.47 41613227.88 ATP 117365592 89256351 40059335.6 45885479.78 98717152.13 94011212.92 75750214.56 124337922.2 39444586.09 105469416.2 ADP 47826569.63 36302549.51 41475267.4 44090265.94 57511424.9 83783079 71214023.71 57450438.49 47719056.21 62118422 CDP 2411929.077 1665566.068 1798377.986 1673683.281 2860093.936 5433893.057 4918959.615 4277239.973 3055197.776 4734610.841 cyclic ADP-ribose 1447799.649 1355916.582 984595.8223 1116294.123 1152550.996 1424460.724 1127767.487 1574548.997 1353929.353 1778929.967 dTTP 0 0 0 0 0 233952.4677 243376.546 377318.838 145834.3181 265491.4906 Erythronate 13735145.59 10496186.36 15146694.07 11568541.18 11476563.48 11137104.06 12585745.42 13158558.24 12969140.48 12835798.77 gamma-glutamylglycine 466682.9126 463246.2214 366853.46 408408.2153 435053.2367 1519272.91 1166234.512 1254267.046 1182465.996 1223824.785 glucose 4921627.747 3746089.865 10991021.56 4635756.661 21638101.84 4497387.97 3899670.08 7349532.647 6152972.013 2580850.097 GMP 1762592.392 1526539.022 1701648.306 1876793.02 2170209.522 6533836.226 4570570.509 3477966.346 2975712.804 3680035.112 GTP 5467278.106 3716976.518 2080393.327 1560764.33 4946559.969 4749298.244 4123688.698 6083070.787 1761402.764 5609806.328 hexitol 18243032.93 18850627.69 30120958.03 20141259.14 18195831.93 19320314.07 26888156.52 37722924.01 29528086.98 27431324.31 hexose phosphate 1624172.957 1570395.403 2015453.915 1797245.937 1468636.306 2211981.201 3650534.277 4869712.144 3371037.99 3025734.365 IMP 435582.0843 538921.3494 397264.5896 692748.3196 393963.9562 5107012.88 3850233.345 1497261.646 1741873.745 939676.5145 inosine 1213156.182 2187125.513 1133548.541 2778736.178 369238.3543 557410.4722 634661.0753 610402.7391 261093.168 151801.5555 methylthioadenosine 16287327.44 5880935.591 3040479.453 5886014.006 5124209.929 31359067.93 19922783.43 25250953.75 17770162.9 24207049.3 NAD 22024507.27 19773938 17309323.32 17386403.07 16309951.65 20565229.59 18482243.88 23995007.69 20697622.52 24187399.44 uridine 305279.6054 499448.1078 320374.4219 571308.7981 299911.3315 2036866.057 1316895.082 535699.1276 388797.5922 217051.6864 pentose phosphate 135855.4813 204289.6631 208584.3181 387554.2833 201735.843 404180.4395 514622.5943 676882.6818 333885.0124 368681.4329 S-adenosylhomocysteine 685815.274 632587.4266 290228.1995 767031.8566 684676.1382 2925536.803 1341416.451 1516499.875 1137945.118 1562722.763 S-adenosylmethionine 29358991.05 26218696.57 15886425.63 30887820.58 32629673.38 71977135.02 51482838.59 73261892.66 53216670.27 73356919.74 sedoheptulose 7-phosphate 212592.4187 229316.1992 272217.5425 245522.6557 193196.4399 440830.0645 563935.6047 731771.1725 480012.5895 554954.1883 4-hydroxyphenyllactate 2346265.376 1989349.972 2173076.157 1970715.284 2058356.434 4001184.105 3775749.167 3756504.905 3874601.382 4007190.305 4-hydroxyproline 163552107.5 133303602 162385924.3 139286752.7 188520939.5 217053393 197279614.5 236790576.8 226917602.2 218619200 5-aminoimidazole ribotide 161844.558 204659.5072 150712.2116 186941.4897 205267.4359 729718.2922 881383.4164 1199289.669 880495.5715 1086552.616 Acetyl-beta-methylcholine 26546260.63 22382088.44 26283857.68 23902019.54 23312886.42 114684478.1 107569626.2 105764795.2 111215343.7 113028510.6 acetyl-CoA 200127.6209 239118.894 372704.2284 105625.1545 241657.1626 440067.6217 459970.1382 551575.2961 281774.7622 484865.9608 acetylserine 1171954.275 1351890.878 1689895.457 1357530.001 1415093.421 988975.832 1066530.693 1016974.188 1059680.26 1094649.68 ADP-Ribose 1207742.215 1225329.235 993502.5773 1883674.834 1154537.741 757977.1632 610161.0033 969557.268 666898.7795 727685.675 anserine 3052345.528 2923634.091 3253396.155 2880316.912 3198031.484 562646.7093 550879.9957 538412.6281 625075.5575 573724.0169 arachidate 24873461.02 33309117.63 29398622.15 31049953.64 25749632.21 11065350.67 14572199.87 12670599 13672260.89 12610488.62 arginine 387718868.3 301310177.7 406043067.7 351139561.7 690446583.1 473787850.3 466545798.4 555985012 467617247.4 361796015.7 asparagine 43241881.84 37894578.58 43203524.71 38968157.51 41188397.92 45110093.87 43959153.87 45545338.35 47006900.94 44905642.83 beta-alanine 13651077.8 13984282.78 15001147.95 14337034.58 12870504.06 9166347.359 9599585.847 9055036.6 9961002.488 9692767.516 betaine 123072383.8 100125435.5 118661407.5 103206533.9 107744483.2 685880747.1 604633077.2 590867199.6 614002740.2 655323016.3 C5-carnitine 11493927.72 10184898.61 11681010.13 10783878.05 10184805.39 4556009.254 4628300.361 4616820.469 4550418.15 4834757.914 carbamoylphosphate 21235551.41 21096086.28 19961103.48 20222566.96 21447728.48 15189331.58 14733383.04 12369979.05 15936551.52 14306023.3 Choline 58797851.77 47945680.12 65326810.94 51380988.59 72652447.29 12683347.95 10200684.25 15090576.01 11697813.71 9393579.547 citicoline 902677.0878 816650.4109 957801.2105 1040967.891 823458.515 2200483.545 1607507.744 1317483.083 1326362.702 1502876.646 CMP 1020005.26 973849.4148 1195493.12 1268812.785 1382290.477 2827651.558 2553554.162 2157069.102 2065764.316 2264775.067 Coenzyme A 266270.1593 164390.8555 288913.5686 156198.946 375986.3721 736634.7293 826362.9514 531577.9259 467914.0814 674918.0176 creatine 230277613.6 203292593.3 227731317.8 203654809.8 213860473.2 344083024.6 324333937.5 325538005.2 329344189.9 360259336.3 creatinine 2248273.4 2366669.936 2310812.336 2233733.918 2762837.408 2895222.8 1613356.147 2038157.623 1594302.524 1786360.231 cytidine 1402250.507 1249404.698 1168223.347 1397083.812 1234840.026 8943658.907 4610522.943 1871910.313 1958308.641 1414095.146 cytosine 782390.2191 736629.9327 772076.7833 826964.697 634843.4906 3223243.442 1646450.338 839608.2046 855465.6378 684567.1064 decanoate 3138695.966 2355805.362 1689353.261 2098992.017 2184717.355 1275416.236 1686188.722 1672603.341 1812340.63 1528509.495 deoxycarnitine 7889625.205 6188839.716 7652487.336 6785764.297 6677817.029 9716243.412 9226558.029 8681451.671 9266133.207 9461540.581 DHAP/G3P 325068.031 420646.9817 182927.6421 421051.8767 407234.3955 828435.8687 475574.4026 913674.3968 570404.9799 709894.0503 docosanoate 2272551.502 2964849.362 3270229.438 3316624.416 2517551.321 996347.939 1431201.144 1356653.457 1397088.738 1183555.872 gluconate 6298117.25 7452375.507 16490348.4 7605273.877 8522154.417 5621419.894 10291252.45 5673298.593 7283692.845 6145777.713 glycine 3530296.928 3309551.161 5854802.921 3256527.851 3430387.729 5109029.271 4486758.987 4341889.622 4547262.414 4680310.814 guanidineacetate 29762853.84 26015399.32 26858825.8 26231351.58 26295928.7 804568.4425 712586.4206 678145.7612 761479.1888 872665.5856 heptadecanoate 17039060.85 19533016.16 15364391.36 17346324.01 15088791.8 7612094.064 9246693.183 8149118.699 9129735.654 8139586.621 hexosamine phosphate 256610.9749 216209.1812 238883.4835 254846.1973 247429.1787 352762.6712 333229.7317 358806.1009 324965.1289 328035.6302 histidine 30330604.63 27288909.96 49735116.67 29110679.08 78296081.81 71395639.95 64895004.5 81542924.84 64810824.65 68343241.37 hydroxystearate 2611110.771 2807448.673 2800449.878 2607646.342 2497077.57 1305340.43 1707730.292 1255057.161 2357077.424 1834205.976 hypoxanthine 3891112.735 7413574.427 3199097.011 11299191.44 901155.0632 16029703.11 13866975.21 2208554.168 2186000.857 382841.9349 Indole-3-acrylate 4115473.613 2840750.761 4783059.52 3219024.957 10487252.74 18274765.31 13472688.22 17756860.35 14231206.13 15701411.65 Inositol 3974553.082 4303229.093 7908346.018 4772346.559 6688214.936 1601857.917 2504938.756 2587638.256 2761460.613 1862058.507 isoleucine 37032899.37 21069951.1 60006981.04 27670480.97 127914170.9 110945378 93491509.88 110629507.6 98289015.15 92562971.8 laurate 6062746.236 4331813.506 3637436.082 3736887.102 6866049.464 2390639.348 3133671.411 2162398.124 14245103.27 2245971.828 L-Cartinine 435569135.5 185494179 434901183 237764065.9 490394043.2 727926483.2 673164168.3 400764712.2 585730632.1 543004881 leucine 42365896.28 20799475.84 56349757.5 27285724.17 123848457.6 116646381.4 89283545.99 109371217.8 97519829 88005312.83 lysine 3665933.08 2658590.071 5195531.313 3341607.755 7843840.447 4334148.56 4253427.351 5923887.497 3931412.105 2824645.96 methionine 654383.5991 397288.4126 1213240.027 518357.6918 2825806.759 3156147.98 2577066.02 3037569.75 2880280.003 2639241.518 methionine sulfoxide 1447098.769 1025834.947 2067722.122 1306048.578 1920665.649 1218710.515 1506113.65 2356385.31 1757884.99 1343148.516 myristate 47131892.1 39771913.78 38706358.66 40030056.59 41603688.42 21936089.13 30194612.42 23986908.2 38909073.83 25345677.08 N,N-dimethylarginine 2891098.478 2622603.817 2828495.389 2701563.926 2547393.33 4691399.477 4123301.57 4308996.497 3908073.875 4374563.337 N6,N6,N6-Trimethyllysine 6169592.885 5757481.511 6432009.525 6136334.836 6076204.952 7700927.333 6764591.028 7231601.133 6842931.151 7431792.671 N-acetylarginine 5602258.756 4550658.985 5388208.634 4819223.496 4800611.414 5362253.502 5083471.841 5057673.721 5126766.267 5143300.334 N-acetylaspartylglutamate 62442.93698 64772.78162 65539.33871 70856.20326 57427.07726 120250.1358 104404.4147 111520.6151 104309.5593 126553.0636 N-acetylhistidine 187315.0378 203279.268 457743.7387 309304.5676 493554.0757 93265.02642 234866.7394 203397.9443 283624.9652 165942.5248 N-acetylneuraminate 650377.5874 561043.9657 632479.5314 583623.9656 884538.404 363445.3743 249981.4856 437168.7535 330910.4815 298731.9847 NADP 1096952.507 645971.2847 191426.0612 634092.1188 977987.7009 1594035.107 819633.6925 934297.7407 563195.8584 1283699.873 nicotinamide 46090374.51 38707817.05 46544295.51 64225640.43 72874481.65 53582437.42 35354497.37 35794377.94 33638251.01 37352311.4 oleoyl glycerol 3475239.778 2758723.82 2797760.815 2917334.479 2722565.5 1328401.768 2209151.941 1703236.857 1515545.359 1770270.347 Oxidized glutathione 2852364.146 1708155.44 1873507.595 2079775.386 1660782.75 998498.4482 929650.1341 1298792.922 968275.2469 1015137.8 Palmitoyl sphingomyelin 59113435.53 87284956.12 118466674.2 90506568.69 77177630.19 76447959.91 115259308.9 131724446 130604497.2 122732434.2 pantothenate 43248638.8 36349023.71 44724519.32 38568189.68 41410418.02 18165575.11 16885117.3 17946689.59 17418734.91 17744538.35 phenylalanine 16478484.67 7996400.679 21401600.64 10282727.65 48220184.39 54608127.71 42386808.96 49932789.13 44860210.83 41762743.55 phosphoethanolamine 56499775.88 48967032.93 59116410.94 52146339.79 50731859.64 49304464.77 50765629.52 49746721.93 52475693.23 51716593.02 phosphorylcholine 835370112 667936672.2 845275918.8 762923574.3 780071259.6 3031400095 2748114801 2722837359 2818963360 2859619854 S-(2-succinyl)cysteine 824537.2468 817311.1897 995077.1196 891895.6817 830198.6775 296266.4706 241262.3847 355273.9216 254980.9107 343211.6115 S-(2-Succinyl)glutathione 214110.1976 184770.7521 202364.1768 194493.2404 203663.4193 86452.44035 70222.07684 71312.98386 49228.19926 49626.72567 sarcosine 1199929.626 1280799.469 1879103.737 1543784.264 1241464.486 998679.08 1352255.812 1040699.964 1186073.398 1042443.837 serine 8470550.237 7290307.785 8566786.066 7470152.391 9712520.732 12113714.84 11139217.78 11750289.9 11844142.22 10930439.52 stearate 2463419479 3037525389 2581550922 2886737739 2354785749 1169787398 1460471807 1227013334 1308917350 1267231481 taurine 368844061.1 341231019.9 403543865.8 346705346.9 411597296.9 173324463.2 157074768.7 197476644.1 178991858.2 174354433.5 Thiamine 497317.1089 229855.51 1544769.588 341109.1798 4084183.801 1123354.08 752023.3263 1825933.094 1005459.08 445308.1486 threonine 27323560.32 24165886.5 29748056.62 26680926.08 38932608.48 50652324.1 43623716.02 50085636.16 46679134.97 45495938.52 Triethyl phosphate 2535128.626 2267277.547 2109371.73 1979618.35 1508933.145 1042080.644 1462993.173 1090506.302 1045194.812 1509704.901 Triisopropanolamine 8304359.986 10178675.31 19331471.55 12821163.01 16658808.61 11776884.1 6937447.372 6247455.808 5962468.251 8141308.364 tyrosine 1157906.882 853891.0467 2093199.691 1054887.857 3926652.876 5582465.249 4784466.85 6019039.291 5330135.988 5279189.417 urate 306519.3784 296487.5203 721064.9524 303784.555 654432.052 224584.5342 338471.7935 498075.3814 311441.9365 373931.6233 xanthine 104076.1705 120948.3164 104971.3343 134664.2445 59982.94014 615944.1049 446901.5213 141012.1583 190147.0052 105518.7233 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Pubchem Compound ID KEGG_ID REFMET_ID 2/3-phosphoglycerate_m+0 Phosphoglyceric acid C3H7O7P RM0013474 2/3-phosphoglycerate_m+3 Phosphoglyceric acid C3H7O7P RM0013474 2-hydroxyglutarate_m+0 2-Hydroxyglutaric acid C5H8O5 43 C02630 RM0153554 2-hydroxyglutarate_m+1 2-Hydroxyglutaric acid C5H8O5 43 C02630 RM0153554 2-hydroxyglutarate_m+2 2-Hydroxyglutaric acid C5H8O5 43 C02630 RM0153554 2-hydroxyglutarate_m+3 2-Hydroxyglutaric acid C5H8O5 43 C02630 RM0153554 2-hydroxyglutarate_m+4 2-Hydroxyglutaric acid C5H8O5 43 C02630 RM0153554 2-hydroxyglutarate_m+5 2-Hydroxyglutaric acid C5H8O5 43 C02630 RM0153554 2-oxoglutarate_m+0 2-Oxoglutaric acid C5H6O5 51 C00026 RM0135911 2-oxoglutarate_m+1 2-Oxoglutaric acid C5H6O5 51 C00026 RM0135911 2-oxoglutarate_m+2 2-Oxoglutaric acid C5H6O5 51 C00026 RM0135911 2-oxoglutarate_m+3 2-Oxoglutaric acid C5H6O5 51 C00026 RM0135911 2-oxoglutarate_m+4 2-Oxoglutaric acid C5H6O5 51 C00026 RM0135911 2-oxoglutarate_m+5 2-Oxoglutaric acid C5H6O5 51 C00026 RM0135911 Acetylcarnitine_m+0 CAR 2:0 C9H17NO4 18230 RM0154009 Acetylcarnitine_m+2 CAR 2:0 C9H17NO4 18230 RM0154009 aconitate_m+0 trans-Aconitic acid C6H6O6 444212 C02341 RM0118176 aconitate_m+1 trans-Aconitic acid C6H6O6 444212 C02341 RM0118176 aconitate_m+2 trans-Aconitic acid C6H6O6 444212 C02341 RM0118176 aconitate_m+3 trans-Aconitic acid C6H6O6 444212 C02341 RM0118176 aconitate_m+4 trans-Aconitic acid C6H6O6 444212 C02341 RM0118176 aconitate_m+5 trans-Aconitic acid C6H6O6 444212 C02341 RM0118176 aconitate_m+6 trans-Aconitic acid C6H6O6 444212 C02341 RM0118176 Alanine_m+0 Alanine C3H7NO2 5950 C00041 RM0135898 Alanine_m+1 Alanine C3H7NO2 5950 C00041 RM0135898 Alanine_m+2 Alanine C3H7NO2 5950 C00041 RM0135898 Alanine_m+3 Alanine C3H7NO2 5950 C00041 RM0135898 argininosuccinate_m+0 Argininosuccinic acid C10H18N4O6 16950 C03406 RM0135871 argininosuccinate_m+1 Argininosuccinic acid C10H18N4O6 16950 C03406 RM0135871 argininosuccinate_m+2 Argininosuccinic acid C10H18N4O6 16950 C03406 RM0135871 argininosuccinate_m+3 Argininosuccinic acid C10H18N4O6 16950 C03406 RM0135871 argininosuccinate_m+4 Argininosuccinic acid C10H18N4O6 16950 C03406 RM0135871 aspartate_m+0 Aspartic acid C4H7NO4 5960 C00049 RM0135905 aspartate_m+1 Aspartic acid C4H7NO4 5960 C00049 RM0135905 aspartate_m+2 Aspartic acid C4H7NO4 5960 C00049 RM0135905 aspartate_m+3 Aspartic acid C4H7NO4 5960 C00049 RM0135905 aspartate_m+4 Aspartic acid C4H7NO4 5960 C00049 RM0135905 C3-carnitine_m+0 CAR 3:0 C10H19NO4 188824 C03017 RM0154041 C3-carnitine_m+1 CAR 3:0 C10H19NO4 188824 C03017 RM0154041 C3-carnitine_m+2 CAR 3:0 C10H19NO4 188824 C03017 RM0154041 C3-carnitine_m+3 CAR 3:0 C10H19NO4 188824 C03017 RM0154041 C4-carnitine_m+0 CAR 4:0 C11H21NO4 213144 C02862 RM0153847 C4-carnitine_m+2 CAR 4:0 C11H21NO4 213144 C02862 RM0153847 C4-carnitine_m+4 CAR 4:0 C11H21NO4 213144 C02862 RM0153847 carbamoylaspartate_m+0 Carbamoylaspartate C5H8N2O5 93072 C00438 RM0037601 carbamoylaspartate_m+1 Carbamoylaspartate C5H8N2O5 93072 C00438 RM0037601 carbamoylaspartate_m+2 Carbamoylaspartate C5H8N2O5 93072 C00438 RM0037601 carbamoylaspartate_m+3 Carbamoylaspartate C5H8N2O5 93072 C00438 RM0037601 CDP-ethanolamine_m+0 CDP-Ethanolamine C11H20N4O11P2 123727 C00570 RM0043519 CDP-ethanolamine_m+1 CDP-Ethanolamine C11H20N4O11P2 123727 C00570 RM0043519 CDP-ethanolamine_m+2 CDP-Ethanolamine C11H20N4O11P2 123727 C00570 RM0043519 dihydroorotate_m+0 "4,5-Dihydroorotic acid" C5H6N2O4 1149667 RM0132232 dihydroorotate_m+1 "4,5-Dihydroorotic acid" C5H6N2O4 1149667 RM0132232 dihydroorotate_m+2 "4,5-Dihydroorotic acid" C5H6N2O4 1149667 RM0132232 fumarate_m+0 Fumaric acid C4H4O4 444972 C00122 RM0135891 fumarate_m+2 Fumaric acid C4H4O4 444972 C00122 RM0135891 fumarate_m+3 Fumaric acid C4H4O4 444972 C00122 RM0135891 fumarate_m+4 Fumaric acid C4H4O4 444972 C00122 RM0135891 gamma-aminobutyrate_m+0 gamma-Aminobutyric acid C4H9NO2 119 C00334 RM0153263 gamma-aminobutyrate_m+1 gamma-Aminobutyric acid C4H9NO2 119 C00334 RM0153263 gamma-aminobutyrate_m+2 gamma-Aminobutyric acid C4H9NO2 119 C00334 RM0153263 gamma-aminobutyrate_m+3 gamma-Aminobutyric acid C4H9NO2 119 C00334 RM0153263 gamma-aminobutyrate_m+4 gamma-Aminobutyric acid C4H9NO2 119 C00334 RM0153263 glutamate_m+0 Glutamic acid C5H9NO4 33032 C00025 RM0135893 glutamate_m+1 Glutamic acid C5H9NO4 33032 C00025 RM0135893 glutamate_m+2 Glutamic acid C5H9NO4 33032 C00025 RM0135893 glutamate_m+3 Glutamic acid C5H9NO4 33032 C00025 RM0135893 glutamate_m+4 Glutamic acid C5H9NO4 33032 C00025 RM0135893 glutamate_m+5 Glutamic acid C5H9NO4 33032 C00025 RM0135893 glutamine_m+0 Glutamine C5H10N2O3 5961 C00064 RM0012560 glutamine_m+1 Glutamine C5H10N2O3 5961 C00064 RM0012560 glutamine_m+2 Glutamine C5H10N2O3 5961 C00064 RM0012560 glutamine_m+3 Glutamine C5H10N2O3 5961 C00064 RM0012560 glutamine_m+4 Glutamine C5H10N2O3 5961 C00064 RM0012560 glutathione reduced_m+0 Glutathione C10H17N3O6S 124886 C00051 RM0135889 glutathione reduced_m+2 Glutathione C10H17N3O6S 124886 C00051 RM0135889 glutathione reduced_m+3 Glutathione C10H17N3O6S 124886 C00051 RM0135889 glutathione reduced_m+4 Glutathione C10H17N3O6S 124886 C00051 RM0135889 glycerol 3-phosphate_m+0 sn-Glycero-3-phosphate C3H9O6P 439162 C00093 RM0160118 glycerol 3-phosphate_m+1 sn-Glycero-3-phosphate C3H9O6P 439162 C00093 RM0160118 glycerol 3-phosphate_m+2 sn-Glycero-3-phosphate C3H9O6P 439162 C00093 RM0160118 glycerol 3-phosphate_m+3 sn-Glycero-3-phosphate C3H9O6P 439162 C00093 RM0160118 glycerophosphocholine_m+0 sn-Glycero-3-phosphocholine C8H20NO6P 657272 RM0110472 glycerophosphocholine_m+3 sn-Glycero-3-phosphocholine C8H20NO6P 657272 RM0110472 Hexadecanoylcarnitine_m+0 CAR 16:0 C23H45NO4 11953816 C02990 RM0153848 Hexadecanoylcarnitine_m+16 CAR 16:0 C23H45NO4 11953816 C02990 RM0153848 Hydroxybutyrylcarnitine_m+0 CAR 4:0;OH C11H21NO5 RM0154193 Hydroxybutyrylcarnitine_m+4 CAR 4:0;OH C11H21NO5 RM0154193 lactate_m+0 Lactic acid C3H6O3 107689 C00186 RM0135904 lactate_m+1 Lactic acid C3H6O3 107689 C00186 RM0135904 lactate_m+2 Lactic acid C3H6O3 107689 C00186 RM0135904 malate_m+0 Malic acid C4H6O5 222656 C00149 RM0135894 malate_m+1 Malic acid C4H6O5 222656 C00149 RM0135894 malate_m+2 Malic acid C4H6O5 222656 C00149 RM0135894 malate_m+3 Malic acid C4H6O5 222656 C00149 RM0135894 malate_m+4 Malic acid C4H6O5 222656 C00149 RM0135894 N-acetylaspartate_m+0 N-Acetylaspartic acid C6H9NO5 65065 C01042 RM0136005 N-acetylaspartate_m+2 N-Acetylaspartic acid C6H9NO5 65065 C01042 RM0136005 N-acetylaspartate_m+3 N-Acetylaspartic acid C6H9NO5 65065 C01042 RM0136005 N-acetylaspartate_m+4 N-Acetylaspartic acid C6H9NO5 65065 C01042 RM0136005 N-acetylaspartate_m+5 N-Acetylaspartic acid C6H9NO5 65065 C01042 RM0136005 N-acetylaspartate_m+6 N-Acetylaspartic acid C6H9NO5 65065 C01042 RM0136005 N-acetylglutamate_m+0 N-Acetylglutamic acid C7H11NO5 70914 C00624 RM0136738 N-acetylglutamate_m+2 N-Acetylglutamic acid C7H11NO5 70914 C00624 RM0136738 N-acetylglutamine_m+0 N-Acetylglutamine C7H12N2O4 182230 RM0138125 N-acetylglutamine_m+2 N-Acetylglutamine C7H12N2O4 182230 RM0138125 ornithine_m+0 Ornithine C5H12N2O2 6262 C00077 RM0135912 ornithine_m+1 Ornithine C5H12N2O2 6262 C00077 RM0135912 ornithine_m+2 Ornithine C5H12N2O2 6262 C00077 RM0135912 ornithine_m+3 Ornithine C5H12N2O2 6262 C00077 RM0135912 ornithine_m+4 Ornithine C5H12N2O2 6262 C00077 RM0135912 orotate_m+0 Orotic acid C5H4N2O4 967 C00295 RM0033030 orotate_m+1 Orotic acid C5H4N2O4 967 C00295 RM0033030 orotate_m+2 Orotic acid C5H4N2O4 967 C00295 RM0033030 orotate_m+3 Orotic acid C5H4N2O4 967 C00295 RM0033030 orotate_m+4 Orotic acid C5H4N2O4 967 C00295 RM0033030 orotidine_m+0 Orotidine C10H12N2O8 92751 C01103 RM0136002 orotidine_m+1 Orotidine C10H12N2O8 92751 C01103 RM0136002 orotidine_m+2 Orotidine C10H12N2O8 92751 C01103 RM0136002 orotidine_m+3 Orotidine C10H12N2O8 92751 C01103 RM0136002 orotidine_m+4 Orotidine C10H12N2O8 92751 C01103 RM0136002 palmitate_m+0 Palmitic acid C16H32O2 985 C00249 RM0153571 palmitate_m+16 Palmitic acid C16H32O2 985 C00249 RM0153571 phosphoenolpyruvate_m+0 Phosphoenolpyruvic acid C3H5O6P 1005 C00074 RM0060576 phosphoenolpyruvate_m+1 Phosphoenolpyruvic acid C3H5O6P 1005 C00074 RM0060576 proline_m+0 Proline C5H9NO2 145742 C00148 RM0135899 proline_m+1 Proline C5H9NO2 145742 C00148 RM0135899 proline_m+2 Proline C5H9NO2 145742 C00148 RM0135899 proline_m+3 Proline C5H9NO2 145742 C00148 RM0135899 proline_m+4 Proline C5H9NO2 145742 C00148 RM0135899 proline_m+5 Proline C5H9NO2 145742 C00148 RM0135899 pyroglutamate_m+0 Pyroglutamic acid C5H7NO3 7405 C01879 RM0135924 pyroglutamate_m+1 Pyroglutamic acid C5H7NO3 7405 C01879 RM0135924 pyroglutamate_m+2 Pyroglutamic acid C5H7NO3 7405 C01879 RM0135924 pyroglutamate_m+3 Pyroglutamic acid C5H7NO3 7405 C01879 RM0135924 pyroglutamate_m+4 Pyroglutamic acid C5H7NO3 7405 C01879 RM0135924 pyroglutamate_m+5 Pyroglutamic acid C5H7NO3 7405 C01879 RM0135924 UDP_m+0 UDP C9H14N2O12P2 6031 C00015 RM0135932 UDP_m+1 UDP C9H14N2O12P2 6031 C00015 RM0135932 UDP_m+2 UDP C9H14N2O12P2 6031 C00015 RM0135932 UDP_m+3 UDP C9H14N2O12P2 6031 C00015 RM0135932 UDP-GlcNAc_m+0 UDP-N-acetylglucosamine C17H27N3O17P2 445675 C00043 RM0133219 UDP-GlcNAc_m+1 UDP-N-acetylglucosamine C17H27N3O17P2 445675 C00043 RM0133219 UDP-GlcNAc_m+2 UDP-N-acetylglucosamine C17H27N3O17P2 445675 C00043 RM0133219 UDP-GlcNAc_m+3 UDP-N-acetylglucosamine C17H27N3O17P2 445675 C00043 RM0133219 UDP-GlcNAc_m+4 UDP-N-acetylglucosamine C17H27N3O17P2 445675 C00043 RM0133219 UDP-GlcNAc_m+5 UDP-N-acetylglucosamine C17H27N3O17P2 445675 C00043 RM0133219 UDP-glucose_m+0 UDP-glucose C15H24N2O17P2 53477679 C00029 RM0135928 UDP-glucose_m+1 UDP-glucose C15H24N2O17P2 53477679 C00029 RM0135928 UDP-glucose_m+2 UDP-glucose C15H24N2O17P2 53477679 C00029 RM0135928 UDP-glucose_m+3 UDP-glucose C15H24N2O17P2 53477679 C00029 RM0135928 UDP-glucose_m+4 UDP-glucose C15H24N2O17P2 53477679 C00029 RM0135928 UDP-glucose_m+5 UDP-glucose C15H24N2O17P2 53477679 C00029 RM0135928 UDP-glucuronic acid_m+0 UDP-glucuronic acid C15H22N2O18P2 17473 C00167 RM0157921 UDP-glucuronic acid_m+1 UDP-glucuronic acid C15H22N2O18P2 17473 C00167 RM0157921 UDP-glucuronic acid_m+2 UDP-glucuronic acid C15H22N2O18P2 17473 C00167 RM0157921 UDP-glucuronic acid_m+3 UDP-glucuronic acid C15H22N2O18P2 17473 C00167 RM0157921 UMP_m+0 UMP C9H13N2O9P 6030 C00105 RM0135929 UMP_m+1 UMP C9H13N2O9P 6030 C00105 RM0135929 UMP_m+2 UMP C9H13N2O9P 6030 C00105 RM0135929 UMP_m+3 UMP C9H13N2O9P 6030 C00105 RM0135929 UTP_m+0 UTP C9H15N2O15P3 6133 C00075 RM0160877 UTP_m+1 UTP C9H15N2O15P3 6133 C00075 RM0160877 UTP_m+2 UTP C9H15N2O15P3 6133 C00075 RM0160877 UTP_m+3 UTP C9H15N2O15P3 6133 C00075 RM0160877 adenosine Adenosine C10H13N5O4 60961 C00212 RM0135870 AMP AMP C10H14N5O7P 6083 C00020 RM0138921 ATP ATP C10H16N5O13P3 5957 C00002 RM0138930 ADP ADP C10H15N5O10P2 6022 C00008 RM0032913 CDP CDP C9H15N3O11P2 6132 C00112 RM0138946 cyclic ADP-ribose Cyclic ADP-ribose C15H21N5O13P2 123847 RM0157863 dTTP dTTP C10H17N2O14P3 64968 C00459 RM0032432 Erythronate Erythronic acid C4H8O5 2781043 RM0041611 gamma-glutamylglycine gamma-Glutamylglycine C7H12N2O5 165527 RM0043089 glucose Glucose C6H12O6 5793 C00031 RM0135901 GMP GMP C10H14N5O8P 135398631 C00144 RM0033601 GTP GTP C10H16N5O14P3 135398633 C00044 RM0136084 hexitol Sorbitol C6H14O6 5780 C00794 RM0155940 hexose phosphate - - - - IMP IMP C10H13N4O8P 135398640 C00130 RM0000534 inosine Inosine C10H12N4O5 135398641 C00294 RM0135908 methylthioadenosine Methylthioadenosine C11H15N5O3S RM0138708 NAD NAD C21H27N7O14P2 5892 C00003 RM0133217 uridine Uridine C9H12N2O6 6029 C00299 RM0135933 pentose phosphate - - - - S-adenosylhomocysteine S-Adenosylhomocysteine C14H20N6O5S 439155 C00021 RM0136025 S-adenosylmethionine S-Adenosylmethionine C15H23N6O5S 34756 C00019 RM0138941 sedoheptulose 7-phosphate Sedoheptulose 7-phosphate C7H15O10P 165007 C05382 RM0155901 4-hydroxyphenyllactate 4-Hydroxyphenyllactic acid C9H10O4 9378 C03672 RM0044554 4-hydroxyproline cis-4-Hydroxyproline C5H9NO3 440015 C01015 RM0021808 5-aminoimidazole ribotide AIR C8H14N3O7P 161500 C03373 RM0157848 Acetyl-beta-methylcholine Methacholine C8H18NO2 1993 C07471 RM0042762 acetyl-CoA Acetyl-CoA C23H38N7O17P3S 444493 C00024 RM0073686 acetylserine O-Acetylserine C5H9NO4 99478 C00979 RM0012948 ADP-Ribose ADP-ribose C15H23N5O14P2 33576 C00301 RM0156418 anserine Anserine C10H16N4O3 112072 C01262 RM0135907 arachidate Arachidic acid C20H40O2 10467 C06425 RM0137828 arginine Arginine C6H14N4O2 6322 C00062 RM0135963 asparagine Asparagine C4H8N2O3 6267 C00152 RM0135724 beta-alanine beta-Alanine C3H7NO2 239 C00099 RM0021629 betaine Betaine C5H11NO2 247 RM0135869 C5-carnitine CAR 5:0 C12H23NO4 53481619 RM0154185 carbamoylphosphate Carbamoylphosphate CH4NO5P 278 C00169 RM0136057 Choline Choline C5H14NO 305 C00114 RM0028739 citicoline CDP-choline C14H26N4O11P2 13804 C00307 RM0136097 CMP CMP C9H14N3O8P 6131 C00055 RM0138923 Coenzyme A Coenzyme A C21H36N7O16P3S 87642 C00010 RM0157849 creatine Creatine C4H9N3O2 586 C00300 RM0135876 creatinine Creatinine C4H7N3O 137319715 C00791 RM0028430 cytidine Cytidine C9H13N3O5 6175 C00475 RM0138922 cytosine Cytosine C4H5N3O 597 C00380 RM0050550 decanoate Capric acid C10H20O2 2969 C01571 RM0153468 deoxycarnitine 3-Dehydroxycarnitine C7H15NO2 725 C01181 RM0136342 DHAP/G3P - - - - docosanoate Behenic acid C22H44O2 8215 C08281 RM0153577 gluconate Gluconic acid C6H12O7 10690 C00257 RM0155944 glycine Glycine C2H5NO2 750 C00037 RM0135888 guanidineacetate - - - - heptadecanoate Margaric acid C17H34O2 10465 RM0149933 hexosamine phosphate Glucosamine 6-phosphate C6H14NO8P 439217 C00352 RM0136090 histidine Histidine C6H9N3O2 6274 C00135 RM0129894 hydroxystearate - - - - hypoxanthine Hypoxanthine C5H4N4O 135398638 C00262 RM0135895 Indole-3-acrylate Indoleacrylic acid C11H9NO2 15030923 C21283 RM0135983 Inositol Inositol C6H12O6 RM0004841 isoleucine Isoleucine C6H13NO2 6306 C00407 RM0134975 laurate Lauric acid C12H24O2 3893 C02679 RM0149943 L-Cartinine Carnitine C7H15NO3 10917 C00487 RM0008606 leucine Leucine C6H13NO2 6106 C00123 RM0136379 lysine Lysine C6H14N2O2 5962 C00047 RM0135903 methionine Methionine C5H11NO2S 6137 C00073 RM0161726 methionine sulfoxide Methionine sulfoxide C5H11NO3S 10062737 RM0050489 myristate Myristic acid C14H28O2 11005 C06424 RM0153483 N,N-dimethylarginine Dimethylarginine C8H18N4O2 123831 C03626 RM0131870 N6,N6,N6-Trimethyllysine N-6-Trimethyllysine C9H20N2O2 440120 C03793 RM0009124 N-acetylarginine N-Acetylarginine C8H16N4O3 67427 RM0132228 N-acetylaspartylglutamate N-Acetyl-Asp-Glu C11H16N2O8 71120 C12270 RM0027165 N-acetylhistidine N-Acetylhistidine C8H11N3O3 75619 C02997 RM0132177 N-acetylneuraminate N-Acetylneuraminic acid C11H19NO9 445063 C19910 RM0135920 NADP NADP C21H28N7O17P3 5885 C00006 RM0133216 nicotinamide Niacinamide C6H6N2O 936 C00153 RM0156450 oleoyl glycerol MG 18:1 C21H40O4 RM0008643 Oxidized glutathione Oxidized glutathione C20H32N6O12S2 65359 C00127 RM0139022 Palmitoyl sphingomyelin SM 18:1;O2/16:0 C39H79N2O6P 9939941 RM0135543 pantothenate Pantothenic acid C9H17NO5 6613 RM0136730 phenylalanine Phenylalanine C9H11NO2 6140 C00079 RM0135897 phosphoethanolamine Phosphoethanolamine C2H8NO4P 1015 C00346 RM0060581 phosphorylcholine Choline phosphate C5H14NO4P 135437 RM0007522 S-(2-succinyl)cysteine - - - - S-(2-Succinyl)glutathione S-Succinylglutathione C14H21N3O9S 439932 RM0132201 sarcosine Sarcosine C3H7NO2 1088 C00213 RM0135925 serine Serine C3H7NO3 5951 C00065 RM0032433 stearate Stearic acid C18H36O2 5281 C01530 RM0153574 taurine Taurine C2H7NO3S 1123 C00245 RM0118223 Thiamine Thiamine C12H17N4OS 1130 C00378 RM0135917 threonine Threonine C4H9NO3 6288 C00188 RM0135900 Triethyl phosphate Triethyl phosphate C6H15O4P 6535 RM0118200 Triisopropanolamine - - - - tyrosine Tyrosine C9H11NO3 6057 C00082 RM0135896 urate Uric acid C5H4N4O3 1175 C00366 RM0160856 xanthine Xanthine C5H4N4O2 1188 C00385 RM0135930 METABOLITES_END #END