#METABOLOMICS WORKBENCH amaynard_20230928_191532 DATATRACK_ID:4340 STUDY_ID:ST002913 ANALYSIS_ID:AN004783 PROJECT_ID:PR001773 VERSION 1 CREATED_ON September 28, 2023, 7:23 pm #PROJECT PR:PROJECT_TITLE Folate depletion induces erythroid differentiation through perturbation of de PR:PROJECT_TITLE novo purine synthesis PR:PROJECT_SUMMARY Folate, an essential vitamin, is a one-carbon acceptor and donor in key PR:PROJECT_SUMMARY metabolic reactions. Erythroid cells harbor a unique sensitivity to folate PR:PROJECT_SUMMARY deprivation, as revealed by the primary pathological manifestation of PR:PROJECT_SUMMARY nutritional folate deprivation: megaloblastic anemia. To study this metabolic PR:PROJECT_SUMMARY sensitivity, we applied mild folate depletion to human and mouse erythroid cell PR:PROJECT_SUMMARY lines, and primary murine erythroid progenitors. We show that folate depletion PR:PROJECT_SUMMARY induces early blockade of purine synthesis and accumulation of the purine PR:PROJECT_SUMMARY synthesis intermediate and signaling molecule, AICAR, followed by enhanced heme PR:PROJECT_SUMMARY metabolism, hemoglobin synthesis, and erythroid differentiation. This is PR:PROJECT_SUMMARY phenocopied by inhibition of folate metabolism using the SHMT1/2 inhibitor - PR:PROJECT_SUMMARY SHIN1, and by AICAR supplementation. Mechanistically, the metabolically-driven PR:PROJECT_SUMMARY differentiation is independent of nucleotide sensing through mTORC1 and AMPK, PR:PROJECT_SUMMARY and is instead mediated by protein kinase C (PKC). Our findings suggest that PR:PROJECT_SUMMARY folate deprivation-induced premature differentiation of erythroid progenitor PR:PROJECT_SUMMARY cells is a molecular etiology to folate-deficiency induced anemia. PR:INSTITUTE Boston Children's Hospital, Harvard Medical School PR:DEPARTMENT pathology PR:LABORATORY Kanarek Lab PR:LAST_NAME Kanarek PR:FIRST_NAME Naama PR:ADDRESS Enders 1116.2, 300 Longwood Ave, Boston, MA 02115 PR:EMAIL naama.kanarek@childrens.harvard.edu PR:PHONE (617) 355-7433 #STUDY ST:STUDY_TITLE Polar metabolite levels in K562 cells following folate depletion ST:STUDY_SUMMARY Culture of K562 cells in RPMI media containing 100 nM folic acid for up to 8 ST:STUDY_SUMMARY days followed my metabolomics targeting polar metabolites. All samples were ST:STUDY_SUMMARY harvested at the same time and the study was set up as a reverse time-course. ST:STUDY_SUMMARY Day 0 samples were cultured in 2,000 nM folate for the full 8 days. ST:INSTITUTE Boston Children's Hospital, Harvard Medical School ST:DEPARTMENT pathology ST:LABORATORY Kanarek Lab ST:LAST_NAME Kanarek ST:FIRST_NAME Naama ST:ADDRESS Enders 1116.2, 300 Longwood Ave, Boston, MA 02115 ST:EMAIL naama.kanarek@childrens.harvard.edu ST:PHONE 6173557433 ST:NUM_GROUPS 6 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_STRAIN_DETAILS K-562 #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 K562 K562_100nM_Timecourse_Day0_HILIC_1 100nM_Folic_Acid_Growth:Day0 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM565.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day0_HILIC_2 100nM_Folic_Acid_Growth:Day0 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM566.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day0_HILIC_3 100nM_Folic_Acid_Growth:Day0 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM567.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day0_HILIC_4 100nM_Folic_Acid_Growth:Day0 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM568.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day1_HILIC_1 100nM_Folic_Acid_Growth:Day1 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM569.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day1_HILIC_2 100nM_Folic_Acid_Growth:Day1 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM570.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day1_HILIC_3 100nM_Folic_Acid_Growth:Day1 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM571.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day1_HILIC_4 100nM_Folic_Acid_Growth:Day1 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM572.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day2_HILIC_1 100nM_Folic_Acid_Growth:Day2 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM573.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day2_HILIC_2 100nM_Folic_Acid_Growth:Day2 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM574.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day2_HILIC_3 100nM_Folic_Acid_Growth:Day2 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM575.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day2_HILIC_4 100nM_Folic_Acid_Growth:Day2 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM576.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day4_HILIC_1 100nM_Folic_Acid_Growth:Day4 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM577.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day4_HILIC_2 100nM_Folic_Acid_Growth:Day4 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM578.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day4_HILIC_3 100nM_Folic_Acid_Growth:Day4 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM579.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day4_HILIC_4 100nM_Folic_Acid_Growth:Day4 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM580.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day6_HILIC_1 100nM_Folic_Acid_Growth:Day6 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM581.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day6_HILIC_2 100nM_Folic_Acid_Growth:Day6 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM582.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day6_HILIC_3 100nM_Folic_Acid_Growth:Day6 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM583.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day6_HILIC_4 100nM_Folic_Acid_Growth:Day6 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM584.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day8_HILIC_1 100nM_Folic_Acid_Growth:Day8 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM585.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day8_HILIC_2 100nM_Folic_Acid_Growth:Day8 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM586.raw SUBJECT_SAMPLE_FACTORS K562 K562_100nM_Timecourse_Day8_HILIC_3 100nM_Folic_Acid_Growth:Day8 RAW_FILE_NAME=Copy of 20211130_QE1_HILIC_K562_TC_Polar_AM587.raw #COLLECTION CO:COLLECTION_SUMMARY One million cells from culture were collected via centrifugation for 20 seconds CO:COLLECTION_SUMMARY at 18,000xG, washed with 0.9% NaCl, and collected via centrifugation for 20 CO:COLLECTION_SUMMARY seconds at 18,000xG CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY K562 cells were cultured for up to 8 days in 100 nM folic acid containing RPMI TR:TREATMENT_SUMMARY media. The treatments were setup as a reverse time-course experiment and TR:TREATMENT_SUMMARY harvested on the same day. Day 0 samples were cultured for 8 days in 2,000 nM TR:TREATMENT_SUMMARY folic acid. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Pellet was resuspended in extraction buffer (80% Methanol, 25 mM Ammonium SP:SAMPLEPREP_SUMMARY Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS water, supplemented with SP:SAMPLEPREP_SUMMARY isotopically-labelled amino acid standards [Cambridge Isotope Laboratories, SP:SAMPLEPREP_SUMMARY MSK-A2-1.2], aminopterin, and reduced glutathione standard [Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories, CNLM-6245-10]). Samples were vortexed for 10 sec, then centrifuged SP:SAMPLEPREP_SUMMARY for 10 minutes at 18,000 g to pellet cell debris. The supernatant was divided SP:SAMPLEPREP_SUMMARY into two tubes and dried on ice using a liquid nitrogen dryer. One tube of dried SP:SAMPLEPREP_SUMMARY sample was used for polar metabolite detection. Dried samples were resuspended SP:SAMPLEPREP_SUMMARY in 25 μL water #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Sample was injected into a ZIC-pHILIC 150 x 2.1 mm (5 μm particle size) column CH:CHROMATOGRAPHY_SUMMARY (EMD Millipore). operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher CH:CHROMATOGRAPHY_SUMMARY Scientific, San Jose, CA, USA). Chromatographic separation was achieved using CH:CHROMATOGRAPHY_SUMMARY the following conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium CH:CHROMATOGRAPHY_SUMMARY carbonate, 0.1% ammonium hydroxide in water; resulting pH is around 9 without pH CH:CHROMATOGRAPHY_SUMMARY adjustment. Gradient conditions we used were: linear gradient from 20% to 80% B; CH:CHROMATOGRAPHY_SUMMARY 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B at 150 mL/min CH:CHROMATOGRAPHY_SUMMARY flow rate. The column oven and autosampler tray were held at 25 °C and 4 °C, CH:CHROMATOGRAPHY_SUMMARY respectively. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME EMD Millipore ZIC-HILIC (100 x 2.1 mm,3.5 um) CH:SOLVENT_A 100% acetonitrile CH:SOLVENT_B 100% water; 20 mM ammonium carbonate; 0.1% ammonium hydroxide CH:FLOW_GRADIENT linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 CH:FLOW_GRADIENT min: hold at 20% B at 150 mL/min flow rate CH:FLOW_RATE 150 mL/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Polar metabolites were relatively quantified while referencing an in-house MS:MS_COMMENTS library of chemical standards and using TraceFinder 4.1 (Thermo Fisher MS:MS_COMMENTS Scientific, Waltham, MA, USA), with a 5 ppm mass tolerance. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples K562_100nM_Timecourse_Day0_HILIC_1 K562_100nM_Timecourse_Day0_HILIC_2 K562_100nM_Timecourse_Day0_HILIC_3 K562_100nM_Timecourse_Day0_HILIC_4 K562_100nM_Timecourse_Day1_HILIC_1 K562_100nM_Timecourse_Day1_HILIC_2 K562_100nM_Timecourse_Day1_HILIC_3 K562_100nM_Timecourse_Day1_HILIC_4 K562_100nM_Timecourse_Day2_HILIC_1 K562_100nM_Timecourse_Day2_HILIC_2 K562_100nM_Timecourse_Day2_HILIC_3 K562_100nM_Timecourse_Day2_HILIC_4 K562_100nM_Timecourse_Day4_HILIC_1 K562_100nM_Timecourse_Day4_HILIC_2 K562_100nM_Timecourse_Day4_HILIC_3 K562_100nM_Timecourse_Day4_HILIC_4 K562_100nM_Timecourse_Day6_HILIC_1 K562_100nM_Timecourse_Day6_HILIC_2 K562_100nM_Timecourse_Day6_HILIC_3 K562_100nM_Timecourse_Day6_HILIC_4 K562_100nM_Timecourse_Day8_HILIC_1 K562_100nM_Timecourse_Day8_HILIC_2 K562_100nM_Timecourse_Day8_HILIC_3 Factors 100nM_Folic_Acid_Growth:Day0 100nM_Folic_Acid_Growth:Day0 100nM_Folic_Acid_Growth:Day0 100nM_Folic_Acid_Growth:Day0 100nM_Folic_Acid_Growth:Day1 100nM_Folic_Acid_Growth:Day1 100nM_Folic_Acid_Growth:Day1 100nM_Folic_Acid_Growth:Day1 100nM_Folic_Acid_Growth:Day2 100nM_Folic_Acid_Growth:Day2 100nM_Folic_Acid_Growth:Day2 100nM_Folic_Acid_Growth:Day2 100nM_Folic_Acid_Growth:Day4 100nM_Folic_Acid_Growth:Day4 100nM_Folic_Acid_Growth:Day4 100nM_Folic_Acid_Growth:Day4 100nM_Folic_Acid_Growth:Day6 100nM_Folic_Acid_Growth:Day6 100nM_Folic_Acid_Growth:Day6 100nM_Folic_Acid_Growth:Day6 100nM_Folic_Acid_Growth:Day8 100nM_Folic_Acid_Growth:Day8 100nM_Folic_Acid_Growth:Day8 2-hydroxyglutarate 2377672680 2248939322 2118667493 2175939325 2431548021 2352001552 2090384079 2305007299 2968935748 3467853688 3181684750 2850193890 2538688427 2602489022 2564822664 2485168693 2867215520 3180412693 2934505429 2900306964 3117917027 3101251037 3472409882 2-oxobutyric acid 18375106.24 17694340.23 23430291.49 13340307.36 23110396.94 10561464.13 15119824.68 16215999.7 20113531.96 15941496.57 19445656.57 18157691.58 17484872.17 16555838.39 19398675.42 14804899.79 19840633.99 25201036.35 26616357.11 25294293.4 24608817.44 22592401.18 34295759.69 3-methyl-2-oxopentanoic acid 52308660.78 75832025.27 77238628.32 45784896.83 49648022.25 36303337.09 41246615.54 56546214.15 23808802.66 29685286.68 24286022.3 31214471.7 25838483.27 31614447.1 39111417.6 38562611.29 23033846.61 45193245.76 36187563.04 50085351.19 24756269.95 19450706.19 25145844.12 3-phosphoglycerate 26129876.4 25366499.21 25995860.36 21243417.2 27322967.01 26185852.34 23943527.26 25938410.25 19968029 19922649.2 18993772 18467472.62 24462210.76 26632845.61 25358648.16 24685034.06 26856194.14 23162421.88 22361501.24 21504446.62 25085137.32 20655456.52 25575086.59 6-phosphogluconate 5538862.994 5633334.516 5941101.855 5069606.09 5441020.159 5644667.188 6066920.764 6435540.3 3375078.733 2160196.234 2528301.55 2914419.003 2585235.288 2186537.849 2643891.373 1968636.673 1573725.378 1077085.891 1001650.099 1289220.306 903916.9639 1093017.865 1270569.274 acetoacetate 18375106.24 17694340.23 23430291.49 13340307.36 23110396.94 10561464.13 15119824.68 16215999.7 20113531.96 15941496.57 19445656.57 18157691.58 17484872.17 16555838.39 19398675.42 14804899.79 19840633.99 25201036.35 26616357.11 25294293.4 24608817.44 22592401.18 34295759.69 Acetyl CoA 5643318.646 4995199.64 5602116.868 5265946.069 5856085.88 6456357.789 6495568.514 5760795.461 5105610.288 4680700.309 4728143.177 4653781.657 4422873.938 4694277.742 4631080.761 4405097.155 3831330.31 3411524.666 3394476.361 3456643.716 3070788.919 3161242.509 2792969.013 acetylaspartate 14793721.61 13514689.43 12919188.49 20184056.47 15491331.86 22147171.27 21186692.57 16658248.16 26820002.75 28236829.53 23995586.45 25291058.24 35826428 42542074.35 36610776.14 38441773.34 52387510.22 39490010.42 46631324.21 35159154.39 45004597.8 62503909.09 38883698.53 acetylcarnitine 23403380.63 22585501.52 21647855.54 23178468.32 21395079.74 23034703.78 20893465.34 20719430.17 19409038.76 19471072.06 20276017.42 19207954.66 19874388.55 18580757.07 18092541.46 20588500.87 11607925.82 11747828.48 10973746.31 10965090.1 10609499.44 11089828.97 10411381.35 acetylserine 47206520.06 42626653.2 37518355.39 42554632.82 41182019.72 37300077.23 38056702.84 37141214.41 31439639.84 30798064.89 30441472.55 32920319.41 12181386.57 12512809.13 11932909.61 12626722.67 7461669.083 8417582.444 8989573.339 8085916.074 7402308.246 6433089.716 6812380.652 adenine 39014037.59 22882851.38 45866458.81 52130924.81 37685699.51 43565060.66 61396638.85 53997515.93 77264505.94 26409432.48 23870812.78 30117315.07 66308663.24 43087728.2 27288104.65 16598955.33 31094939.03 29667701.74 22743754.71 25153010.4 26082526.48 34387018.6 49081802.43 ADP 40236758.37 37026467.34 39503857.53 35613738.46 34878561.89 38184593.08 34000738.15 32288508.9 27358155.88 29428706.13 30357793.08 30387737.01 23737487.34 23386200.26 24700947.74 24444596.2 29756288.88 25878164.73 24556353.54 22351756.54 28131247.67 28175162.71 25989319.13 AICAR 42513125.94 42496126.52 36614961.02 35632146.41 129363979.7 121909307.2 112344085 117687464.3 289787523.4 294630152.1 300078950.6 311721366.1 194706156.9 199867553.5 204169685.8 202623210.8 113207935.5 112997140.4 113986392.7 117699666 85310466.75 72090752.02 83490088.34 alanine 5683237.05 3792416.558 4571546.401 7377221.788 4055240.238 4979414.479 5666943.55 5334967.18 5481313.208 4311665.278 3808852.928 5235298.149 8644638.087 6651152.668 6144772.746 4633454.284 7117813.469 8591267.067 7361416.096 8379702.421 7536067.446 9963173.578 9685036.517 alpha-keto-isovalerate 2791434.918 3765989.442 5109993.227 2363784.599 2903342.379 1935639.348 2337675.888 3526012.804 1235367.723 1825631.991 1791473.249 1787784.201 1842456.29 2152159.796 2266421.259 2447210.212 713863.6107 3452584.952 2251619.683 3509214.346 2468819.656 1336985.767 1445012.572 AMP 9282645.377 8504109.901 9293068.182 6092744.61 9052961.076 7930226.687 6945063.86 9190596.404 6966957.111 6537646.476 6702339.518 7674362.411 6260851.092 6155927.349 7461904.871 6868357.046 7885663.079 8750167.331 8505387.824 8580503.123 9623672.61 9691402.439 10049774.19 arginine 1566086210 1751950020 1689334593 1749892208 1450847576 1665922699 1778216041 1663962240 1739113858 2154897736 2010287791 1985410882 1859359668 2036011926 2115664337 2268947798 2008686335 2044174707 2007655583 2104781610 1780380011 1991907415 1719050467 argininosuccinate 19771336.98 18319460.47 16198155.71 18309125 18417761.86 18628478.31 18195266.73 17674233.64 15878724.93 16112546.85 16134852.37 14942093.73 17535530.94 16994305.67 18053351.56 17781157.73 16560318.37 16042649.53 15856001.36 15596027.95 15268069.03 15719671.58 14467919.6 ascorbate 65327734093 62477650636 60530251107 57693433290 68550997760 58506193186 56368380897 58706064729 74583759807 89099449099 82904480818 77450353263 65644671148 68525660789 68793610872 68098514627 77113994388 79511708393 82713125460 80338151003 88879798986 87061720698 92621480933 asparagine 432878960.3 416516995.2 391258141.6 421239311.4 466503077.1 459897197.9 450492913.5 425097961.8 547696516.1 583432746 532575931.7 488973811.3 478759750.3 432440236 439383324.6 434839886.1 390522363 399418801.9 423517322 412583358.7 409699224.1 416735185 418233865.5 aspartate 416660191.9 402411971 371381522.7 323410026 441795796.9 395702705.3 365595093.3 428643254.8 593931257.9 633820800.1 631626325.4 637808830.2 639953452.7 672552224 661556948 650710108.3 611523442.6 648864739 678186498.1 675779208.1 642242683.1 549583031.1 634661635.7 asymmetric dimethylarginine 2938898.47 2818560.343 2832880.213 3563134.675 3021314.848 3386848.894 3180168.044 2945131.505 3792488.192 3708235.334 4023612.739 3576804.242 4529201.538 4494316.772 4448495.823 4575876.676 3924060.412 3015049.538 3510091.519 3637855.593 3527272.559 4069445.559 3400178.898 ATP 245217609.7 273883340.9 303781970.2 286519604.7 230118914.7 276774709.7 277455635.4 242145045.3 151521331 184533154.9 193696495.7 169160184.2 123045220.1 133396228.5 151024703.4 174258171.8 171786859.3 121315966.9 110691539.8 95678425.75 105317014.2 130605812.9 108799777 beta-alanine 47091326.47 43938662.47 43698506.9 43867883.66 50787291.32 50516275.03 49935588.44 45211456.43 59987881.1 58178671.86 56315735.12 52286684.3 81671728.52 66832288.42 68412275.56 70962068.19 67857504.53 65745726.89 69534344.13 63580726.58 51409078.58 52124723.43 52482310.67 betaine 169710005.3 153808068.4 143664799.4 216369232.9 186877518.2 196166624.4 191687445.6 174769587.3 340171512.7 333984835.4 324393304.9 331143614 428761666.9 387920634.7 370738643.5 428613215.5 318858804.3 279192059.5 304401667 294798827.5 349576044.9 394522214.9 352170575.9 biotin 59487703.58 57261316.15 50847316.61 54342295.57 58478006.7 58423769.95 52747575.52 55342281.88 53712164.67 57982916.52 58721235.79 56564924.5 47102165.67 47254785.46 45162810.44 49789290.11 47866876.77 46733100.73 47325760.58 45514317.14 50756284.17 50222187.86 50223783.26 Butyrylcarnitine 3852207.953 3516806.13 3157597.833 3102290.032 3347314.936 3368046.766 2875706.121 3065311.871 2554651.93 2331614.176 2557642.947 2645870.534 1598809.82 1226311.081 809787.9668 1509735.065 975678.009 771743.1305 1047948.405 1041629.693 852889.1802 526866.2502 392556.5198 C5 Carnitines 31727047.75 29941830.1 29465177.65 33630019.18 34530012.95 37483073.49 34611773.54 31904731.41 49145606.95 47755763.45 49804542.93 49660362.32 85086547.98 85500355.88 80856993.44 84315739.06 67976329.36 59486458.47 64360904.2 60624107.53 48944137.63 50163937.51 48275146.48 cAMP 991656.346 968343.9715 811732.163 833976.8132 960552.5618 1028048.908 673566.042 1009978.114 901529.5216 931262.0345 942406.1558 885447.5737 1175804.473 1272045.377 741027.0633 1270058.4 933183.6374 957168.9042 1089325.005 819146.5455 579920.5473 712348.4673 664164.9671 carnitine 52284751.26 47379606.17 45652545.07 57750443.15 51978450.24 57087616.2 59510356.62 52858339.64 57667621.49 58401405.62 60102445.01 62173175.34 67166119.61 61263677.66 56739297.25 56749875.66 58335815.5 48022084.35 50558922.31 48403693.2 50337669.12 49703334.29 47493904.11 CDP 4513307.729 4053505.757 3446437 3812904.404 3836103.8 3632666.192 2950632.991 3083579.251 2974972.141 4499321.828 4050364.353 4029264.624 2232373.858 2245675.757 2361756.852 2567633.66 1767333.964 1928218.096 2827216.552 2080201.478 2196480.955 1526086.61 1476595.377 cis-aconitate 13202286.7 16824006.46 11830034.8 12196417.86 21297565.86 18597290.54 17895387.62 12624620.71 22714414.16 20097134.4 29515331.69 22296760.56 29190469.9 21675228.16 23750046.71 24564353.6 12771055.06 10906249.02 15486068.16 9926031.17 9212990.082 8340227.647 8951430.003 citrate 284583215.5 308417670.8 313945819.6 388284136.3 329598540.2 451218908.3 403861303.6 370529319.1 450372212.2 494660529.9 447935371.9 497740262.9 482795596 496920157.8 530761575.2 531669700.4 371336161.6 224703105.5 176749242.9 215148695.2 155171225 216776578.5 203564570.8 creatine 42000574.2 40764091.99 38170960.66 62934295.78 41819476.82 47011119.02 45806785.02 41551945.34 50930412.89 41890678.91 47497918.11 46995556.52 119154998.7 112402123.1 103890382 101502989.8 191828638.6 169124002.6 175760893.9 162063196 174574153.4 191955674.9 193832626 CTP 21788945.14 23868954.5 29857942.81 29566584.53 24887920.04 31361987.94 31950618.83 26022859.45 25519737.15 29329464.01 31130057.02 25351828.92 16471044.99 20101944.59 23021245.78 25308157.51 20235629.83 13724687.57 11297229.43 11058140.76 10555730.57 14168718.81 11470854.66 cystathionine 59323571.72 56959650.22 50197177.01 66350718.59 62718273.27 71439136.43 64339654.34 60243945.44 51354916.22 49630281.18 53492995.33 55008247.2 33809250.14 32954039.51 32546174.35 37141251.72 14572936.26 14239842.48 12877786.44 11414826.81 5831754.889 6484268.709 5866732.591 cystine 9692410.519 25650116.55 14251326.24 7031209.913 8822346.411 4855344.446 4406608.403 4131755.736 3583821.564 16364775.52 11294080.72 9237734.823 2263044.758 5005938.165 5893163.402 13678693.55 5779791.94 20590530.35 17564376.1 21747099.77 12399512.46 8451357.007 2710407.554 Cystathionine_Ellmans 112086449.1 162588741 154556148.7 138331420 126244112.5 126956103.9 142517670.6 146564162.7 106636090.5 123904712 106865162.6 124111683.5 119384095.5 127541683.5 138605774.8 139027960.6 93645879.62 119029250 106570761.4 133067192 93270840.66 95241218.84 94607771.45 cytidine 1100696.786 845380.893 1093233.613 1201845.974 989363.1036 893512.6758 1029849.206 1024656.425 1250439.899 653065.6522 620512.6987 656405.4389 1470309.187 943163.6867 742410.4541 935549.186 1145442.939 882306.6155 996536.358 994364.6407 1137882.683 1764741.022 1212486.153 cytosine 3875024.962 2679002.823 4223528.416 4650567.281 3594113.014 4139120.113 6304902.859 5483942.106 10484576.1 4280348.173 3387482.867 4197359.86 8965334.565 5439072.408 3661386.613 2564585.588 3766488.094 4050023.249 3037532.461 3153425.565 2944790.435 4030789.017 5120224.2 dATP 1476274.288 1696446.287 1876170.749 1854514.119 1646999.042 2234566.792 2101806.203 1447708.257 926631.7269 808911.4639 1187903.735 1003201.42 611311.415 748736.2525 527135.7038 746744.8089 902973.4575 529760.3803 525832.6184 443015.7158 473688.9282 818062.7477 433471.1813 dCTP 601851.2968 863651.5669 1070459.085 828485.4636 554669.7552 983598.264 738730.0557 495125.891 313565.6968 399014.7876 367065.8128 466368.8093 716294.0652 870833.7553 879664.6407 920660.9897 1959905.77 1157424.027 1001881.369 1040476.35 687508.9427 1317263.357 594265.5487 dihydroxyacetone phosphate 14251283.65 12718133.52 9701582.203 10632507.23 10397701.79 11142634.32 8922205.758 10210587.79 4025619.685 5523061.606 4476405.223 4999888.999 3421680.216 4145809.767 3828079.026 4365375.976 4441070.556 6162949.431 4269367.001 3820111.781 6846531.048 6110405.774 7235239.314 dTTP 628401.1879 741996.5969 607498.0314 935050.4516 394932.5427 423952.6156 462851.1213 574417.213 492635.2531 1417195.706 1207040.253 1071806.823 412503.6569 218947.4895 375706.9083 1024568.854 613426.0689 947049.5125 244565.4834 418733.4963 422921.0465 468891.0821 272738.7816 dUMP 439602.358 836287.0902 1305545.085 425977.5557 356701.6694 279842.9903 890640.7318 457632.5424 669838.9724 1190652.041 857737.5875 942620.8682 19537263.54 14835351.87 15513605.64 14836992.59 48007879.85 51750948.94 47972868.27 48357124.36 31175841.56 25836231.68 29650955.27 F6P_G1P 22717517.65 20758485.71 21632708.28 756658.9468 23756691.62 22617065.9 22424235 24431627.58 23742933.76 22225247.45 22956501.85 24132190.71 19372439.19 19671392.73 21357370.46 20710162.36 16040864.95 15545946.69 15267884.96 16674646.64 22193902.11 22151565.38 22819422.05 FAD 1690458.321 1572503.876 1277445.423 1253018.418 1957883.267 1374354.746 1371771.964 1772046.415 1263155.533 1492197.098 1168518.253 1735388.486 2166976.052 2002039.949 1972199.567 1972015.035 2194175.992 2327827.482 2760473.606 2499924.268 2332493.373 2313043.836 2024960.17 Fructose 1,6-bisphosphate 13538259.47 15169383.8 15318389.51 14147710.03 13567030.73 15719068 16066934.47 16186667.16 15069851.07 13477127.45 14432285.52 13879729.62 23558837.71 23121934.6 24102013.65 21071638.31 21187936.79 17187075.92 15933962.94 18400047.63 17649857.87 19153782.13 22907589.28 fumarate 42849605.75 34571635.5 35829360.94 32614771.91 35144867.23 35829243.32 36293192.67 31473477.39 25931723.44 28576568.86 29148635.27 25949519.17 26243632.52 26497320.32 26514216.91 28942767.27 23661249.41 18860137.95 21470784.13 19696488.09 19983484.46 21251329.99 21540840.6 GAR 10294824.11 8885672.75 9173001.013 8583841.471 21885122.1 19817756.02 19628750.21 20274955.29 64132766.57 67023225.99 69735845.96 66751422.3 92509564.64 99611477.44 103385401.1 100543973.6 108801769.5 113078312.9 113787541.1 113220237.2 113298216.6 103556008.1 121183702 GDP 6366308.165 5607827.274 5425212.771 4848350.929 5726189.402 5029166.055 4796031.365 5060732.265 4110846.643 4437849.192 5141554.46 4296052.077 3504363.901 3247147.119 3861743.593 4143229.827 4414435.399 4439809.959 4531061.918 4251945.172 3944948.211 4343989.176 4360707.209 Glucose 6-phosphate 28799521.69 27254208.28 27758391 24622659.7 31664538.67 26668345.28 27676899.87 28768684.05 33642642.67 29790452.4 32529038.85 30517310.17 28042148.75 26880262.81 30571567.23 30912695.58 16441996.67 17954892.12 16681046.19 18861875.94 16583243.39 17140589.15 11608486.92 glucose 13120337.06 21649717.73 17427698.93 15357413.7 15328789.64 15451647.32 16554002.47 18462398.3 19988593.62 18432983.25 16912467.72 19588878.86 21136320.19 23365091.81 26838242.24 26098454.64 20968155.47 26714512.57 22767079.89 27271717.32 21526059.81 22492559.77 23373510.81 glutamate 1530311158 1439450362 1315978070 1156704995 1446670512 1259354699 1158810693 1311324103 1258773389 1345766134 1341670131 1337701434 1539421090 1597264548 1603515307 1594514738 1524400738 1629860693 1670295171 1651737892 1493038683 1402324261 1587232962 glutamine 7654944181 7592067896 6709008435 7505587604 7269661475 7911219079 7600806546 7195694096 8636485264 9389215634 8727404102 8432950236 7566651173 7810685476 7885532706 7562841473 7066821357 6739753809 7118290571 6935832377 6570064873 7237239259 6818239111 glycerate 288822194.3 265503074.6 292045839 229880931.5 316615334.3 229396573.3 233870006.5 267488874.8 362334267.2 335539259.5 330891833.7 327088935.8 332985815.7 304925219.7 302314239.6 276322695.9 321934912.9 381865303.8 403867756.7 384222911.7 405903196.4 375344348.4 450952199.4 Glycerol 3-Phosphate 2240360.265 2079391.569 2193426.881 1864080.177 2404420.101 1750008.661 2131438.896 2397511.917 1333301.077 1630273.601 1389550.912 1212308.954 1498496.715 1973788.887 1377253.011 1679944.781 2882117.866 2898787.401 2955053.893 2626805.992 5628729.615 5563089.273 6046195.263 Glycerophosphocholine 4696088702 4206624582 4352441117 5157899671 3545013878 3731860456 3862052870 3242360378 1704472387 1585196288 1634729867 1584577121 1623779075 1753704539 1601199055 1565014320 1998360383 1740421658 1813835475 1714062513 2178937507 2360175958 2119477027 glycine 26359260.19 24289005.99 24912198.33 28033227.69 20836345.66 22130066.76 19259551.61 21872727.98 17536535.02 17504895.4 17196104.38 16065940.36 26633483.6 26904992.43 26943986.2 25482257.43 32597645.61 30370166.62 37233453.77 31059460.48 37111806.12 38292486.66 36749838.39 GSH_Ellmans 619248542.9 575415670.4 600513659.5 612997067.6 656899183.7 688991467.8 604579735.9 609500637 704975397.7 694070751.3 701019474.4 749896510.5 625232695.1 692345265.9 655335280.7 617472580.3 602046404 515292570.3 545795576.7 533812903.2 596398205.5 599666138.4 590947732.7 GSSG 7388766.805 5818749.285 7067437.709 8165749.575 8238627.036 9047595.788 7584526.214 8794395.619 7587919.465 5294275.355 6375947.092 8679220.507 6826206.529 7450969.347 7493334.809 6218445.118 6068040.246 4221704.774 5502095.646 5272843.702 5319221.631 5695008.37 5738553.821 GTP 12437724.87 14135170.97 16112757.04 16277413.27 12538665.56 17014482.59 17624479.83 13661148.15 9694727.778 11437655.88 12503034.22 11206316.99 8988981.502 9493018.618 10610191.43 11811333.35 12100446.72 7825570.721 7207977.009 7244310.851 6331494.582 8538727.401 7916700.118 guanine 6538452.049 4567796.155 7072932.371 7770192.53 5628424.822 5803979.294 9207253.786 8370464.954 12380935.08 4995999.698 4372907.285 5688629.184 11036225.79 7615707.927 4657113.005 3427800.211 5926121.368 5250592.068 4938630.103 5076647.37 4631751.234 7058728.761 8690512.109 GUANOSINE_15N5 830102.4772 754502.3246 849652.4539 663217.4641 581680.572 764024.382 773944.9914 800770.0441 913664.3902 741538.6728 929485.6579 956726.381 689016.267 766324.2738 543470.8315 842076.0742 913292.6308 986474.1138 985503.5615 948288.9417 1316476.072 1415368.75 1038982.696 histidine 544092156.5 587252775.3 545771081.7 625993238.3 587838145 640208000.7 677548313.3 593961999.1 724717445.7 776751459.4 690027855.7 727759310.3 663765753.5 709712236.9 638652700.6 718191605.3 547641475.6 565254601 552284837.1 601466994.9 509400885.9 534740345.1 487032721.5 hydroxyproline gammaALA 52387192.99 49769071.06 37836794.47 37220098 49708358.69 42925475.71 38083922.34 43279892.11 48829683.55 40010007.62 38856555.39 48572952.13 42738670.01 43813872.87 43747662.41 46292591.66 36245124.59 40611540.44 37896508.73 35996772.42 37868168.15 36531624.02 40208420.58 IMP 2885070.647 3029470.987 2458868.166 2603156.926 3737041.725 3713116.973 3755837.674 4160601.461 2504420.963 2803881.402 2987978.472 3132229.592 2486599.592 2663039.623 2669722.902 2511022.861 2653140.079 2125787.782 2149036.151 2393314.571 2094547.63 2055949.093 1962756.206 isoleucine 405215103.7 439976082.4 504922244.3 456030262.6 514934129.1 505311895.1 695182939.1 499397107.3 474302103.8 392487305.3 421758052 452899445 417380861 441622500 463330383.1 362968710.5 323836491.1 343599069.2 361456332.5 402008095.5 346059793.9 302722643.5 359188909.2 Itaconic Acid 1561352471 1515210114 1439484614 1439847909 1606563919 1596477606 1427304808 1530974344 2043581338 2328768907 2160331439 1988602444 1630560409 1694851386 1758120933 1714739763 1908252408 2073147508 1886729722 1949876622 2101410334 2022780134 2256011731 kynurenine 2256340.637 2444560.215 2418644.993 2764839.518 2078756.216 2038315.909 1970638.239 2173571.361 2398594.749 2699049.662 2430498.698 2003972.894 1875265.005 1856695.951 1910633.531 2171251.977 1666698.563 1907818.636 2055300.744 2233972.196 1562402.788 1738209.577 1773098.721 lactic_acid 339418840.6 342269363.9 376347135 335089898.2 245926152.2 194504151.2 191582565.3 266590656.7 100539917 123880336.5 110302698.3 114343476.1 95385648.6 98072605.18 95872627.8 91067826.44 109825180 163757308 150966389.5 154249371.8 139156824.3 119368430.4 137017275.5 leucine 662614262.2 686004123.3 709696995.1 691297451.2 690553763.3 730004764.7 693981695.9 795675559.5 691338534.9 638267845.2 608214771.4 619309181.7 630952474.4 593127553.1 596822247 563316117.3 456317718.7 559499767.2 555089593.7 556998074.6 484395170.6 430341343.8 467807249.8 lysine 39287186.73 56970784.89 60754207.12 57777041.52 45149852.1 50809141.65 57908637 56144771.97 47875381.79 58387805.09 54116726.99 61698911.52 60737993.03 69839362.48 81178598.86 78613803.78 68550392.87 67651247.86 71206028.57 74157358.18 64010203.37 61829886.68 53677499.84 malate 551339684.2 524837879.6 490398152.5 521721545.8 502383287.2 540693727.1 491630041.7 476230588.7 406510806 410337482.8 420378344.7 364703002.3 397433195.3 391992927.6 414040733.7 417801043.8 370535325 332216387.2 321620710.2 319906531.4 306911819 328855644.9 288973365.6 mannose 13120337.06 21649717.73 17427698.93 15357413.7 15328789.64 15451647.32 16554002.47 18462398.3 19988593.62 18432983.25 16912467.72 19588878.86 21136320.19 23365091.81 26838242.24 26098454.64 20968155.47 26714512.57 22767079.89 27271717.32 21526059.81 22492559.77 23373510.81 Methionine sulfoxide 25627080.6 25896143.27 29563385.44 33092810.11 29682659.63 33568500.03 32886024.99 31993041.3 37910699.94 28303540.24 28153928.77 30895974.85 26713143.92 27360136.89 22604209.04 32532922.43 20327997.01 19294812.26 22336484.9 22435072.31 19262831.41 22527523.1 19924814.75 methionine 336373772.9 353548524.7 356041944.4 388774857.2 371940617.2 406833921 400928228.7 373302863.7 424939280.4 406971153.2 390751882.4 408001824.7 367581577.3 379988644.7 356702430.3 343239267.2 284444961.6 285322766.6 294088244.9 301555345.3 270086101.1 269665872.3 254378351.9 methylthioadenosine 32844831.67 32708008.39 31985378.99 27830374.89 31450517.51 28203382.51 25904464.18 31506754.15 21945249.39 22005980.83 24033679.52 22770630.2 20219289.09 18916267.52 15303520.66 19190147.84 15505427.96 16566944.77 17066579.75 15568158.67 13849914.03 11966324.68 12449107.99 myo-inositol 391397435.8 374938982.5 377101862.9 328100726.2 392025883.2 358529811.9 328869576.7 367214223.8 381633190.4 395445132.7 406929178 401883019.6 546148259.1 597243031.2 575810193.1 571627824.5 636528392.6 634746785.5 640461896 637764742.8 604583721.7 532867125.1 624964442.1 N-acetylglutamine 15067739.59 15229778.02 13580261.91 14789079.53 14334288.02 15460920.06 14669635.88 15168972.92 13273739.27 14542817.21 16813180.55 14002103.38 7263207.414 6804701.253 7110674.921 8294326.457 3701344.002 3122996.142 4412266.804 4564475.092 3675444.203 4787825.069 3725911.427 NAD+ 253557733.1 243457382.1 244902621.1 252662548.2 241898915.6 252564356.8 247599320.5 255180244.9 229634783.6 226415748.2 230646097 231321478.8 210691332.4 224593396.5 222712679.5 196867812.3 211354589.2 194675423.5 210869063.1 199752390.6 247202631.7 252657949.4 249123542.2 NADH 2571819.536 1657345.558 2455234.563 2637929.881 5449493.311 3651017.333 3830013.889 2807446.719 4544711.492 2997876.077 2848994.831 5135450.084 3559716.393 3582532.63 3593336.961 3363298.547 5773415.24 3529179.33 5298152.039 4750091.279 7033418.172 6542395.617 3858623.01 NADP 1257808.445 1356597.761 1435849.952 1561205.966 520939.8545 764930.0227 940475.2488 702777.1933 775218.3558 713126.236 697744.7756 589646.8416 1475603.352 1630326.751 1568759.996 1045307.117 1178803.028 817508.0174 1150667.188 954351.7442 876331.0147 1358193.435 1149649.89 NADPH 3815886.091 2920710.855 4270056.385 4218691.091 4721896.385 4202819.29 4516367.08 3837548.446 4051924.986 3534567.482 3733885.895 5106322.032 5021062.27 5108420.429 6034483.357 5436126.346 6890485.258 4906168.554 6792521.913 6734724.343 7092913.693 6981923.622 5442173.264 niacinamide 46567938.77 61247759.48 60491737.08 53741003.98 47027773.78 48767461.67 57478941.28 57475021.39 47236101.67 55034432.99 50516922.55 62645032.39 55245364.16 58759243.58 55875392.35 57815018.76 49084202.3 63490010.92 62171200.74 63851461.07 50960082.54 53057703.91 45552305.24 O-phosphoethanolamine 1734348.426 2214073.411 1826502.759 907536.8517 2746901.618 2236421.156 1765215.18 2728045.543 4305910.902 3033209.624 2960416.367 3070432.908 13797703.9 15388858.67 13469084.79 13864119.56 49914187.42 49237590.71 50030360.91 50812422.36 80520524.44 71043167.58 78700572.43 ornithine 3543649.456 3543487.697 3253690.274 6661412.443 3939895.964 4054785.527 4494571.197 4485607.02 4881600.152 5684702.107 5526399.658 4913433.462 4548040.909 4857710.521 5725195.675 4443479.675 5159092.589 4603431.963 5209661.495 4815781.81 6277316.038 6683272.55 6095807.187 palmitate 434664391.9 317471939.1 493945644.1 612520870.1 347582146.7 326039248.1 669846851.2 452911658 312490518.5 277816572.3 379651610.5 298874076.1 283379890.4 444096304.2 1037395471 344283852.5 323462847.1 659930472 534905021.3 446991138.7 387506929.8 381101837.9 737493650.1 Pantothenate 319135753 292164387.9 282992761.8 278053928.8 289207570.2 284492704.8 263214556.2 282804737 233007525.4 232842394.7 239391869.7 237597386.3 186605501.1 187996894.5 178490191.9 183427225 201114931.3 209755873.9 214114688.6 201473813.4 246956494.7 231432990.1 244105458.9 phenylalanine 420748076.7 469443066.4 405927255.7 389892087.8 425098804.6 413834431.4 414418409.5 432719984.2 378723387.5 417816915.8 403576466.4 396857051.6 356704131.2 353654238.2 356438940.6 374202543.1 270541782.3 327776194.8 319889557.5 341066491.6 286599319.6 254158528.2 272981108.1 phosphocholine 16427874495 15611741217 14576721317 17677704259 15572648141 17361990573 16366793060 15134858660 12981115141 12971130612 12902073199 12661159829 4853809476 4944521639 4809780582 4730496250 2817362142 3196315040 2737717589 2415347442 2017426423 2191395554 1920308549 phosphocreatine 2021013.11 1996516.421 2065039.332 2137779.03 2402271.72 2179706.779 2132997.417 2327912.584 2289013.768 2089173.198 2482076.503 2436307.386 4720918.841 5100318.614 4869154.697 4747878.926 7061426.033 6104001.592 6987287.01 6255691.919 6795350.186 6212738.041 6634720.778 phosphoenolpyruvate 18445316.33 17593378.9 13863241.86 14686157.73 19247098.03 20037365.65 17656304.68 15337806.61 15247104.44 17203808.83 16483360.78 15683180.94 15769504.07 17073865.87 17227289.2 18606706.19 18289532.33 13519482.55 14813121.27 13995455.08 15291900.71 16102597.8 14258348.72 phosphoethanolamine 2166231.943 2288223.755 2182718.854 1935727.75 2424843.824 2386338.615 2403467.47 2691252.703 3356431.908 3660117.144 3848253.072 3731387.54 15040545.31 15183872.98 14454532.5 14581067.2 50513615.28 47966461.44 49783094.53 48552619.48 74172216.62 73907092.53 79885400.39 phosphoserine 3903668.084 4645330.442 3436113.787 2729289.274 3574160.805 3758787.665 3661190.925 3386525.959 5085577.94 7896590.608 7177369.764 7380520.939 5328358.614 6846470.788 5681610.631 5259241.931 3752325.942 3146666.97 3640027.837 3276935.286 2870936.432 2808435.501 2701883.571 proline 3324062305 2965303370 2932161349 3365981722 3429577712 3713708844 3511920261 3349947329 3985484793 3893116371 3969929122 4178573025 4542369066 4705823376 4460154642 4385470345 3908556653 3583618155 3724892413 3654184582 3257397341 3471367974 3319084313 propionylcarnitine 3946413.105 3632994.325 3975128.458 4041993.032 4755314.156 5028767.316 4388265.016 4814655.36 5396470.733 4267122.628 5339310.198 4779610.205 4871819.186 4954964.54 4667714.884 4206789.837 3207929.908 2694460.742 2772560.537 2814534.807 2568044.935 1455667.433 1526109.76 Pyridoxal 14001561.94 14047304.72 10286200.69 10146530.25 12657955.45 13063809.09 9044096.278 12416787.32 13328920.02 14497987.46 14936880.42 13015973.02 15023243.31 13312656.03 12937043.4 17200685.41 15627705.7 16780914.15 14224259.44 13015171.62 14353556.65 13792327.73 13611715.98 Pyridoxine 96094876.01 129761886.2 123855026.3 103492947.9 99060135.25 98600053.11 98168489.75 110029906.4 96540950.19 118947999.3 104607983.1 113375952.9 104444465.7 102700441.2 110479583.4 121036418.1 96868557.34 121080223.7 117092346.8 129999350.9 103340021.6 103208526.1 94978593.42 Ribose 1-phosphate 1388339.915 1411718.447 1388653.622 1063701.066 2477902.506 1740088.778 1862767.469 2284256.12 7595479.8 7919406.101 7867853.948 7597120.033 7888138.587 7771232.343 8464376.322 8574099.43 8583307.938 7440081.565 7834841.382 8682303.389 8083131.321 6706639.305 8185384.614 Ribose_Ribulose 5-phosphate_3Me-Lys 14756763.49 13945163.83 12680564.15 11839689.84 12521991.54 13338203.57 11221236.75 13427742.84 12494871.22 14790619.3 14975985.59 12593052.25 14793442.27 16419085.88 15215941.94 16786109.35 13709308.4 15684603.88 14966479.82 13800745.19 16960252.09 15099180.14 16806642.23 S-Adenosyl-L-Homocysteine 4587412.882 4317111.491 4689406.703 4608523.786 4947134.288 5242749.691 5109167.434 4878278.931 4399269.723 3785741.509 3943559.504 4237783.22 4613685.541 4482857.757 3834935.25 4092994.058 3432922.257 2968860.466 3107118.784 3341247.407 2961589.352 2905285.82 2965314.594 S-Adenosyl-L-methionine 160913117.6 149082292 125501789.5 143861770.1 149620384.8 159917777 149054431.6 146554261.6 149012347.1 161418843 158013415.6 138216689.8 132034817.1 129389899.8 125131087.5 138081287.7 94409205.62 99481676.86 88906501.64 88871625.97 72447447.8 78008889.69 70714640.77 sarcosine 4382194.361 3996889.839 4917428.781 7363566.11 4781666.679 4831329.384 5723097.963 4716575.98 4027034.073 4434352.75 3549240.086 2839840.755 9176707.277 6481104.231 5765602.214 4220380.934 7560830.155 7268803.872 7345129.144 6355756.669 6780976.287 8309946.411 8554481.818 Sedoheptulose-7-phosphate 5236423.786 4993055.601 4457594.997 4710806.23 4860803.939 3850516.79 4818779.87 4970429.953 5063859.874 4574827.106 4504403.018 4517187.612 3506963.13 3299202.866 4122054.713 3350434.743 3096069.707 2977374.166 2507308.818 2757070.722 4909968.564 3851305.694 4454684.471 serine 55576449.44 54576156.64 52286293.08 55130177.48 62033917.06 59718118.49 57144316.18 65420633.96 66664988.04 68347582.15 65418425.51 63554635.67 64337545.12 64169580.29 64724384.25 58718705.92 52795874.52 56188185.93 62986150.24 59386872.68 59193164.07 57906956.88 57675928.57 succinate 38016728.9 37712991.74 37710627.29 36814753.08 37416506.15 42104737.87 32363439.54 39849148.38 51494529.56 46445851.53 54920803.04 40111730.02 35871420.85 35221438.32 47801810.54 35386769.71 39661889.15 53917234.64 35817486.34 41973346.36 48066515.91 38999219.44 53698063.89 succinyl-CoA 1362002.109 1370950.23 1346390.111 1449995.885 1527311.521 1541218.137 1525567.947 1210811.691 1211088.749 1107878.499 1128608 1367556.545 1349359.413 1926105.964 1727764.503 1818863.366 1677704.023 1324255.271 1698968.056 1422139.825 1020734.081 1063128.84 802415.7621 threonine 195625065.9 179091273.7 201650904.8 213168678.3 191519129.2 204576215.5 233297317.8 218957400.1 233647639.1 220590923.3 236988979.1 214001447.4 218050503.8 225164239.4 209007206.8 204066720.6 176287864 164110220.6 179520183.5 197322672.2 162248499.4 157491986.2 184379935.8 trans-urocanate 13926179.81 8005217.759 10354349.49 36487678.54 12296684.74 9907426.512 16130558.17 13681099.45 16568812.16 17810021.86 21600752.06 16538700.53 10766891.28 12096464.91 21289454.62 12854340.47 12743102.73 14979176.13 19255344.71 22792433.56 38726644.12 23594383.73 19980110.48 tryptophan 132572597 137079689.4 142184269.8 138653816.9 145614801.4 150246140.6 144293957.5 142591431.3 150091369 148771569 142472884.5 151187581.2 129885303.3 130017095.7 119236445 125970723.8 103505862.8 102578131.4 108682905.9 114229874.4 99310225.27 102371930.5 96969212.08 tyrosine 377488439.4 387469169.8 382719235.1 347341858.6 412184610.8 375026641.1 368085668.9 403698906.6 368254310.8 370719289.1 377536448.3 391780053.6 318425992.7 351953400.2 328154624.8 322143072.6 251085136.4 300034073.9 292648350.3 313641251.6 274280002.3 238162336.5 252435635.3 UDP-GlcNAc 115264250.3 109283432.8 107115067.7 100237640.1 110851340.5 105213059.2 99630630.77 111227853.9 79148960.97 76898191.98 80043183.02 78945760.5 77866691.27 80657024.29 82383282.1 81150528 74654635.59 76859423.98 77163599.27 74529856.93 73913404.93 65166510.37 76351513.84 UDP-hexose 83763397.93 81736105.91 83204037.21 76079012.49 89209675.2 83248177.51 82457659.88 85058881 70659113.64 72829106.84 76096903.84 72774519.2 59027115.14 61725852.89 59384214.84 58535194.93 55141635.06 57144794.61 59769282.69 58050123.24 57344707.25 50790250.38 58612773.79 UDP 11108610.26 11123167.95 10281052.58 9712871.143 10669957.51 9817236.426 8988627.51 9922296.07 11222660.14 13762283.03 15577380.72 15443064.93 9092542.636 9574265.483 8488075.124 9251615.712 9667435.066 8504334.777 10199206 9563416.359 8842922.741 7494509.546 6886454.849 UMP 1691157.847 1639700.958 1567787.84 1303307.325 1488856.512 1476289.745 1226882.431 1632236.78 1326149.471 1469013.944 1093698.706 1616374.453 460694.1651 777451.8006 560284.5878 816863.587 636598.1361 1006186.95 797772.5698 1302010.109 1199854.982 631176.2879 1005527.094 UTP 104926174.1 109055657.5 120979793.3 129582516.5 120026843.1 148188321.4 140070039.3 128794530.6 142399753.5 159784873.7 177398049.9 157994493.5 113104603.5 121820868.2 135276061.3 152036718.1 120691084.1 84469351.07 75637899.6 69557435.55 67341792.89 87410931.95 68207125.36 valine 120003532.4 123195104.3 126137065.4 134967259.2 121180057.5 133814518.5 141289797.4 131724866.4 132125995.1 121674485.8 108640485.5 133311729.8 114728733.6 125125363.8 123137330.1 102882297.5 96570145.89 93536628.02 92090267.7 103454112.6 81817221.53 98562298.13 98977877.08 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Exact mass Sub class 2-hydroxyglutarate 2-Hydroxyglutaric acid C5H8O5 148.0372 Dicarboxylic acids 2-oxobutyric acid 3-Methyl pyruvic acid C4H6O3 102.0317 Oxo FA 3-methyl-2-oxopentanoic acid 3-Methyl-2-oxovaleric acid C6H10O3 130.0630 Short-chain keto acids 3-phosphoglycerate 3-Phosphoglyceric acid C3H7O7P 185.9929 Short-chain acids 6-phosphogluconate 6-Phosphogluconic acid C6H13O10P 276.0246 Monosaccharide phosphates acetoacetate Acetoacetic acid C4H6O3 102.0317 Oxo FA Acetyl CoA Acetyl-CoA C23H38N7O17P3S 809.1258 Acyl CoAs acetylaspartate N-Acetylaspartic acid C6H9NO5 175.0481 Amino acids acetylcarnitine CAR 2:0 C9H17NO4 203.1158 Acyl carnitines acetylserine O-Acetylserine C5H9NO4 147.0532 Amino acids adenine Adenine C5H5N5 135.0545 Aminopurines ADP ADP C10H15N5O10P2 427.0294 Purine rNDP AICAR AICAR C9H14N4O5 258.0964 Imidazole ribonucleosides and ribonucleotides alanine Alanine C3H7NO2 89.0477 Amino acids alpha-keto-isovalerate Ketoisovaleric acid C5H8O3 116.0473 Branched FA AMP AMP C10H14N5O7P 347.0631 Purine rNMP arginine Arginine C6H14N4O2 174.1117 Amino acids argininosuccinate Argininosuccinic acid C10H18N4O6 290.1226 Amino acids ascorbate Vitamin C C6H8O6 176.0321 Gamma butyrolactones asparagine Asparagine C4H8N2O3 132.0535 Amino acids aspartate Aspartic acid C4H7NO4 133.0375 Amino acids asymmetric dimethylarginine Dimethylarginine C8H18N4O2 202.1430 Amino acids ATP ATP C10H16N5O13P3 506.9958 Purine rNTP beta-alanine beta-Alanine C3H7NO2 89.0477 Amino acids betaine Betaine C5H11NO2 117.0790 Amino acids biotin Biotin C10H16N2O3S 244.0882 Biotins Butyrylcarnitine CAR 4:0 C11H21NO4 231.1471 Acyl carnitines C5 Carnitines - - - - cAMP 3',5' cyclic AMP C10H12N5O6P 329.0525 Purine rNMP carnitine Carnitine C7H15NO3 161.1052 Carnitines CDP CDP C9H15N3O11P2 403.0182 Pyrimidine rNDP cis-aconitate cis-Aconitic acid C6H6O6 174.0164 TCA acids citrate Citric acid C6H8O7 192.0270 TCA acids creatine Creatine C4H9N3O2 131.0695 Amino acids CTP CTP C9H16N3O14P3 482.9845 Pyrimidine rNTP cystathionine Cystathionine C7H14N2O4S 222.0674 Amino acids cystine Cystine C6H12N2O4S2 240.0239 Amino acids Cystathionine_Ellmans - - - - cytidine Cytidine C9H13N3O5 243.0855 Pyrimidine ribonucleosides cytosine Cytosine C4H5N3O 111.0433 Pyrimidones dATP dATP C10H16N5O12P3 491.0008 Purine dNTP dCTP dCTP C9H16N3O13P3 466.9896 Pyrimidine dNTP dihydroxyacetone phosphate Dihydroxyacetone phosphate C3H7O6P 169.9980 Short-chain acids dTTP dTTP C10H17N2O14P3 481.9893 Pyrimidine dNTP dUMP dUMP C9H13N2O8P 308.0410 Pyrimidine dNMP F6P_G1P - - - - FAD FAD C27H33N9O15P2 785.1571 Flavin nucleotides Fructose 1,6-bisphosphate Fructose 1,6-bisphosphate C6H14O12P2 339.9961 Monosaccharide phosphates fumarate Fumaric acid C4H4O4 116.0110 TCA acids GAR GAR C7H15N2O8P 286.0566 Glycinamide ribonucleotides GDP GDP C10H15N5O11P2 443.0243 Purine rNDP Glucose 6-phosphate Glucose 6-phosphate C6H13O9P 260.0297 Monosaccharide phosphates glucose Glucose C6H12O6 180.0634 Hexoses glutamate Glutamic acid C5H9NO4 147.0532 Amino acids glutamine Glutamine C5H10N2O3 146.0691 Amino acids glycerate Glyceric acid C3H6O4 106.0266 Sugar acids Glycerol 3-Phosphate sn-Glycero-3-phosphate C3H9O6P 172.0137 Organic phosphoric acids Glycerophosphocholine sn-Glycero-3-phosphocholine C8H20NO6P 257.1028 Organic phosphoric acids glycine Glycine C2H5NO2 75.0320 Amino acids GSH_Ellmans - - - - GSSG Oxidized glutathione C20H32N6O12S2 612.1520 Tripeptides GTP GTP C10H16N5O14P3 522.9907 Purine rNTP guanine Guanine C5H5N5O 151.0494 Hypoxanthines GUANOSINE_15N5 Guanosine C10H13N5O5 283.0917 Purine ribonucleosides histidine Histidine C6H9N3O2 155.0695 Amino acids hydroxyproline gammaALA - - - - IMP IMP C10H13N4O8P 348.0471 Purine rNMP isoleucine Isoleucine C6H13NO2 131.0946 Amino acids Itaconic Acid Itaconic acid C5H6O4 130.0266 Dicarboxylic acids kynurenine Kynurenine C10H12N2O3 208.0848 Amino acids lactic_acid Lactic acid C3H6O3 90.0317 Short-chain acids leucine Leucine C6H13NO2 131.0946 Amino acids lysine Lysine C6H14N2O2 146.1055 Amino acids malate D-Malic acid C4H6O5 134.0215 Beta hydroxy acids mannose Mannose C6H12O6 180.0634 Hexoses Methionine sulfoxide Methionine sulfoxide C5H11NO3S 165.0460 Amino acids methionine Methionine C5H11NO2S 149.0511 Amino acids methylthioadenosine Methylthioadenosine C11H15N5O3S 297.0896 Purine ribonucleosides myo-inositol Myo-inositol C6H12O6 180.0634 Inositols N-acetylglutamine N-Acetylglutamine C7H12N2O4 188.0797 Amino acids NAD+ NAD+ C21H27N7O14P2 663.1091 Nicotinamide dinucleotides NADH NADH C21H29N7O14P2 665.1248 Nicotinamide dinucleotides NADP NADP+ C21H28N7O17P3 743.0755 Nicotinamide dinucleotides NADPH NADPH C21H30N7O17P3 745.0911 Nicotinamide dinucleotides niacinamide Niacinamide C6H6N2O 122.0480 Pyridine alkaloids O-phosphoethanolamine Phosphoethanolamine C2H8NO4P 141.0191 Phosphoethanolamines ornithine Ornithine C5H12N2O2 132.0899 Amino acids palmitate Palmitic acid C16H32O2 256.2402 Saturated FA Pantothenate Pantothenic acid C9H17NO5 219.1107 Amino acids phenylalanine Phenylalanine C9H11NO2 165.0790 Amino acids phosphocholine Choline phosphate C5H14NO4P 183.0660 Cholines phosphocreatine Phosphocreatine C4H10N3O5P 211.0358 Amino acids phosphoenolpyruvate Phosphoenolpyruvic acid C3H5O6P 167.9824 Short-chain acids phosphoethanolamine Phosphoethanolamine C2H8NO4P 141.0191 Phosphoethanolamines phosphoserine Phosphoserine C3H8NO6P 185.0089 Amino acids proline Proline C5H9NO2 115.0633 Amino acids propionylcarnitine CAR 3:0 C10H19NO4 217.1314 Acyl carnitines Pyridoxal Pyridoxal C8H9NO3 167.0582 Pyridine alkaloids Pyridoxine Pyridoxine C8H11NO3 169.0739 Pyridine alkaloids Ribose 1-phosphate Ribose 1-phosphate C5H11O8P 230.0192 Monosaccharide phosphates Ribose_Ribulose 5-phosphate_3Me-Lys - - - - S-Adenosyl-L-Homocysteine S-Adenosylhomocysteine C14H20N6O5S 384.1216 Other purines S-Adenosyl-L-methionine S-Adenosylmethionine C15H23N6O5S 399.1451 Other purines sarcosine Sarcosine C3H7NO2 89.0477 Amino acids Sedoheptulose-7-phosphate Sedoheptulose 7-phosphate C7H15O10P 290.0403 Monosaccharide phosphates serine Serine C3H7NO3 105.0426 Amino acids succinate Succinic acid C4H6O4 118.0266 TCA acids succinyl-CoA Succinyl-CoA C25H40N7O19P3S 867.1313 Acyl CoAs threonine Threonine C4H9NO3 119.0582 Amino acids trans-urocanate Urocanic acid C6H6N2O2 138.0429 Imidazole alkaloids tryptophan Tryptophan C11H12N2O2 204.0899 Amino acids tyrosine Tyrosine C9H11NO3 181.0739 Amino acids UDP-GlcNAc UDP-N-acetylglucosamine C17H27N3O17P2 607.0816 Pyrimidine ribonucleosides UDP-hexose UDP-hexose C15H24N2O17P2 566.0550 Pyrimidine rNDP UDP UDP C9H14N2O12P2 404.0022 Pyrimidine rNDP UMP UMP C9H13N2O9P 324.0359 Pyrimidine rNMP UTP UTP C9H15N2O15P3 483.9685 Pyrimidine rNTP valine Valine C5H11NO2 117.0790 Amino acids METABOLITES_END #END