#METABOLOMICS WORKBENCH xliu68_20220330_125443_mwtab.txt DATATRACK_ID:3145 STUDY_ID:ST002119 ANALYSIS_ID:AN003468 PROJECT_ID:PR001344
VERSION             	1
CREATED_ON             	March 31, 2022, 8:01 am
#PROJECT
PR:PROJECT_TITLE                 	MNK2 deficiency potentiates beta-cell regeneration via hypertranslation
PR:PROJECT_SUMMARY               	Regenerating pancreatic beta-cells is a potential curative approach for
PR:PROJECT_SUMMARY               	diabetes. We previously identified the small molecule CID661578 as a potent
PR:PROJECT_SUMMARY               	inducer of beta-cell regeneration but its target and mechanism of action have
PR:PROJECT_SUMMARY               	remained unknown. We now screened 257 million yeast clones and determined that
PR:PROJECT_SUMMARY               	CID661578 targets MAP kinase-interacting serine/threonine kinase 2 (MNK2), an
PR:PROJECT_SUMMARY               	interaction we genetically validated in vivo. CID661578 increased beta-cell
PR:PROJECT_SUMMARY               	neogenesis from ductal cells in zebrafish, neonatal pig islet aggregates and
PR:PROJECT_SUMMARY               	human pancreatic ductal organoids. Mechanistically, we found that CID661578
PR:PROJECT_SUMMARY               	boosts protein synthesis and regeneration by blocking MNK2 from binding eIF4G in
PR:PROJECT_SUMMARY               	the translation initiation complex at the mRNA cap. Unexpectedly, this blocking
PR:PROJECT_SUMMARY               	activity augmented eIF4E-phosphorylation depending on MNK1 and bolstered the
PR:PROJECT_SUMMARY               	interaction between eIF4E and eIF4G, which is necessary for both
PR:PROJECT_SUMMARY               	hypertranslation and beta-cell regeneration. Taken together, our findings
PR:PROJECT_SUMMARY               	demonstrate a targetable role of MNK2-controlled translation in beta-cell
PR:PROJECT_SUMMARY               	regeneration, a role that warrants further investigation in diabetes.
PR:INSTITUTE                     	North Carolina State University
PR:LAST_NAME                     	Liu
PR:FIRST_NAME                    	Xiaojing
PR:ADDRESS                       	Polk Hall, RM 128
PR:EMAIL                         	xliu68@ncsu.edu
PR:PHONE                         	9195154387
#STUDY
ST:STUDY_TITLE                   	Metabolomics analysis of zebrafish response to CID661578 treatment
ST:STUDY_SUMMARY                 	zebrafish larvae were treated with DMSO or CID661578 for 24 hours prior to
ST:STUDY_SUMMARY                 	global metabolomics analysis (n=6). Metabolites were extracted from pools of 10
ST:STUDY_SUMMARY                 	zebrafish larvae at 5 dpf using a 80% methanol-based extraction method. Samples
ST:STUDY_SUMMARY                 	were dried in speed vac and stored in -80C freezer until ready for LC-MS
ST:STUDY_SUMMARY                 	analysis.
ST:INSTITUTE                     	North Carolina State University
ST:LAST_NAME                     	Liu
ST:FIRST_NAME                    	Xiaojing
ST:ADDRESS                       	Polk Hall, RM 128
ST:EMAIL                         	xliu68@ncsu.edu
ST:PHONE                         	9195154387
#SUBJECT
SU:SUBJECT_TYPE                  	Fish
SU:SUBJECT_SPECIES               	Danio rerio
SU:TAXONOMY_ID                   	7955
#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           	-	DMSO1	Treatment:Control	RAW_FILE_NAME=DMSO1.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO2	Treatment:Control	RAW_FILE_NAME=DMSO2.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO3	Treatment:Control	RAW_FILE_NAME=DMSO3.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO4	Treatment:Control	RAW_FILE_NAME=DMSO4.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO5	Treatment:Control	RAW_FILE_NAME=DMSO5.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO6	Treatment:Control	RAW_FILE_NAME=DMSO6.raw
SUBJECT_SAMPLE_FACTORS           	-	CID1	Treatment:CID661578	RAW_FILE_NAME=CID1.raw
SUBJECT_SAMPLE_FACTORS           	-	CID2	Treatment:CID661578	RAW_FILE_NAME=CID2.raw
SUBJECT_SAMPLE_FACTORS           	-	CID3	Treatment:CID661578	RAW_FILE_NAME=CID3.raw
SUBJECT_SAMPLE_FACTORS           	-	CID4	Treatment:CID661578	RAW_FILE_NAME=CID4.raw
SUBJECT_SAMPLE_FACTORS           	-	CID5	Treatment:CID661578	RAW_FILE_NAME=CID5.raw
SUBJECT_SAMPLE_FACTORS           	-	CID6	Treatment:CID661578	RAW_FILE_NAME=CID6.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO1_Pos	Treatment:Control	RAW_FILE_NAME=DMSO1_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO2_Pos	Treatment:Control	RAW_FILE_NAME=DMSO2_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO3_Pos	Treatment:Control	RAW_FILE_NAME=DMSO3_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO4_Pos	Treatment:Control	RAW_FILE_NAME=DMSO4_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO5_Pos	Treatment:Control	RAW_FILE_NAME=DMSO5_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO6_Pos	Treatment:Control	RAW_FILE_NAME=DMSO6_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	CID1_Pos	Treatment:CID661578	RAW_FILE_NAME=CID1_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	CID2_Pos	Treatment:CID661578	RAW_FILE_NAME=CID2_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	CID3_Pos	Treatment:CID661578	RAW_FILE_NAME=CID3_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	CID4_Pos	Treatment:CID661578	RAW_FILE_NAME=CID4_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	CID5_Pos	Treatment:CID661578	RAW_FILE_NAME=CID5_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	CID6_Pos	Treatment:CID661578	RAW_FILE_NAME=CID6_Pos.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO1_Neg	Treatment:Control	RAW_FILE_NAME=DMSO1_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO2_Neg	Treatment:Control	RAW_FILE_NAME=DMSO2_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO3_Neg	Treatment:Control	RAW_FILE_NAME=DMSO3_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO4_Neg	Treatment:Control	RAW_FILE_NAME=DMSO4_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO5_Neg	Treatment:Control	RAW_FILE_NAME=DMSO5_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	DMSO6_Neg	Treatment:Control	RAW_FILE_NAME=DMSO6_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	CID1_Neg	Treatment:CID661578	RAW_FILE_NAME=CID1_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	CID2_Neg	Treatment:CID661578	RAW_FILE_NAME=CID2_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	CID3_Neg	Treatment:CID661578	RAW_FILE_NAME=CID3_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	CID4_Neg	Treatment:CID661578	RAW_FILE_NAME=CID4_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	CID5_Neg	Treatment:CID661578	RAW_FILE_NAME=CID5_Neg.raw
SUBJECT_SAMPLE_FACTORS           	-	CID6_Neg	Treatment:CID661578	RAW_FILE_NAME=CID6_Neg.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	zebrafish larvae were treated with DMSO or CID661578 for 24 hours prior to
CO:COLLECTION_SUMMARY            	global metabolomics analysis (n=6). Metabolites were extracted from pools of 10
CO:COLLECTION_SUMMARY            	zebrafish larvae at 5 dpf using a 80% methanol/water-based extraction method.
CO:COLLECTION_SUMMARY            	Detailed metabolite extraction was described previously using 80% methanol/water
CO:COLLECTION_SUMMARY            	as solvent (PMID: 24410464, PMID: 24894601, PMID: 25795660) and dry pellets were
CO:COLLECTION_SUMMARY            	stored in -80 °C freezer until ready for LC-MS analysis. Pellets were
CO:COLLECTION_SUMMARY            	reconstituted into 30 μL of sample solvent (water:methanol:acetonitrile, 2:1:1,
CO:COLLECTION_SUMMARY            	v/v), and 5 μL was injected into the LC-MS.
CO:SAMPLE_TYPE                   	new
#TREATMENT
TR:TREATMENT_SUMMARY             	Chemicals (DMSO orCID661578) were added to the E3 medium for larvae to reach
TR:TREATMENT_SUMMARY             	final concentration of 10 uM. Pools of 10 wild-type (WT) larvae at 5 dpf were
TR:TREATMENT_SUMMARY             	used for each of the 6 independent biological replicates for DMSO or CID661578
TR:TREATMENT_SUMMARY             	treatment from 4-5 dpf.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Intracellular metabolites were harvested as described previously using 80%
SP:SAMPLEPREP_SUMMARY            	methanol/water as solvent (PMID: 24410464, PMID: 24894601, PMID: 25795660) and
SP:SAMPLEPREP_SUMMARY            	dry pellets were stored in -80 °C freezer until ready for LC-MS analysis. For
SP:SAMPLEPREP_SUMMARY            	metabolite analysis, pellets were reconstituted into 30 μL of sample solvent
SP:SAMPLEPREP_SUMMARY            	(water:methanol:acetonitrile, 2:1:1, v/v), and 5 μL was injected into the
SP:SAMPLEPREP_SUMMARY            	LC-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC method is for general metabolomics analysis.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters Xbridge amide (100 × 2.1 mm i.d., 3.5 μm)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	It was operated in the full-scan mode (positive/negative switching) with the
MS:MS_COMMENTS                   	resolution set at 70 000 (at m/z 200).LC-MS data were analyzed using Sieve 2.0
MS:MS_COMMENTS                   	(Thermo Scientific), and the integrated area under metabolite peak was used to
MS:MS_COMMENTS                   	compare the relative abundance of each metabolite in different samples in the
MS:MS_COMMENTS                   	same batch.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ion counts
MS_METABOLITE_DATA_START
Samples	DMSO1	DMSO2	DMSO3	DMSO4	DMSO5	DMSO6	CID1	CID2	CID3	CID4	CID5	CID6
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:CID661578	Treatment:CID661578	Treatment:CID661578	Treatment:CID661578	Treatment:CID661578	Treatment:CID661578
oxalate	0	0	0	0	0	0	0	0	0	0	0	0
Hypotaurine	761879.631	2327294.304	3184240.518	2475838.044	2444078.283	1881496.749	4725690.666	5685751.566	4477629.972	5153312.943	5510888.379	5396613.654
Taurine	743383923.9	886528878.4	847534604.7	805760987.1	834769082.5	809101836	1010428957	1017676796	872251753.4	729989527.2	929366811.1	943611164.3
C3H4O2(3)	0	0	0	0	0	0	0	0	0	0	0	0
Glycerol 3-phosphate	37851515.46	36060163.64	33907186.82	36239027.08	45079268.53	40007154.68	26800478.69	33914098.82	27055692.31	15588866.29	40990305.32	31225052.54
O-Phospho-L-serine	2402060.91	3539315.634	2702085.888	3336374.868	3635942.217	3980428.347	4479941.397	4283416.596	4316457.756	2266062.864	3775321.026	3710031.909
L-erythrulose	6973812.39	6081912.981	6562833.708	6036172.086	6248550.72	6089327.796	3752291.076	2011018.902	1987400.952	1168928.667	1779280.704	1933681.188
L-threonate	440530262.2	525298038.2	530456514	495826291.6	471985219.2	503347142.9	441348842.3	549745329.8	366825857.1	551885892.9	431684034.3	504659900.3
allantoate	6500933.079	13639464.38	13703330.72	6175408.536	8363096.604	6323852.088	17220034.38	7864506.675	9326924.721	12677504.69	8266141.605	6256144.74
D-Erythrose 4-phosphate	805880.868	809563.932	986645.889	949596.768	1010784.717	1011646.644	710719.218	823575.285	743972.889	568104.354	913675.704	936854.571
N-phosphocreatinate	214677789.1	241356957.2	254012780.3	314698402	177706056.9	77009037.65	98263797.91	249044435.2	130575798.1	177398788.6	36583973.9	32054066.49
3-methyl-2-oxobutanoate	19085923.16	22020163.85	14518992.48	16656255.65	16287869.36	14189772.46	15885982.97	15409133.11	21877057.97	16330267.84	16676762.79	13742571.39
beta-hydroxy-beta-methylbutyrate	27976398.88	46875382.24	47059570.87	32161062.95	37435326.9	30177566.33	121792813.4	123164587.7	188392543.2	757429581.3	116888583.2	104708658.3
Xanthine	10598299.82	22525567.45	16621769.12	12990568.51	15245720.12	14445344.05	32511443.68	21313207.8	27446759.04	40365318.67	24937271.14	22510087.75
7,9-dihydro-1H-purine-2688(3H)-trione	400156846	536930072.3	432722426.3	472802758.9	438713938.6	436310183.3	477918446.6	485544758.2	460660244	415715761.8	411984386.3	388903118.7
N-Carbamoyl-L-aspartate	1000	1000	1000	1000	1000	1000	1000	1000	1000	1000	1000	1000
5-Hydroxyisourate	60937104.14	59605634.14	56253200.92	64310884.73	57985403.8	65353370.96	60581219.67	57197947.59	56213277.78	57100482.71	58632507.84	52236704.77
5-Phospho-beta-D-ribosylamine	0	0	0	0	0	0	0	0	0	0	0	0
(R)-2-hydroxy-4-methylpentanoate	6464885.262	8426029.326	4301010.87	3830337.84	3623982.282	3789514.194	5947870.965	5562805.257	8238937.101	18735156.46	4931035.497	4378998.213
4-nitrophenolate	4668426.579	4618758.711	4313252.535	4796153.205	4212942.339	4891883.565	4807749.78	4506479.418	5648362.896	5748174.372	4637004.294	5276988.621
2-methylglutaconic acid	13591773.83	11685984.87	12220802.69	10961370.54	11532348.05	10718479.65	9563254.137	6977060.727	6360630.564	4777715.589	5668817.838	5577231.075
adipic acid	6179815.617	6109907.646	6585109.335	6393005.121	6239905.197	5709668.556	7015280.646	6494739.195	6807806.451	5216835.048	5516556.384	5687481.621
lysine	55171061.35	83214611.68	90634748.67	68262999.95	73378595.05	65526432.05	76862902.38	69140549.09	70758408.06	152359349.3	59438910.03	61036900.9
2-aminomuconate	5062402.098	4975814.277	4530280.62	5620320.84	5007928.413	4822470.228	4458204.459	4852798.779	4962482.667	4908352.719	4351015.641	3968423.433
2-oxoadipate	1411313.34	1784350.542	1436734.788	1580826.093	1512664.692	1217627.829	1672798.914	1550464.263	1692352.56	1352458.185	1401282.102	1302280.695
erythro-5-hydroxy-L-lysinium	676761.915	981177.981	826463.88	932695.485	924769.953	825422.037	819311.991	897829.905	679293.216	726579.318	797455.635	807041.793
arginine	22040121.47	41383243.41	46810640.39	31415902.64	30673586.88	27954673.58	33774534.24	25866151.87	29832529.79	140266397.4	27024336.07	28112776.98
4-Nitrophenyl sulfate	208822.404	222617.931	257330.1	290309.304	192771.231	173412.975	336245.232	300344.67	245959.74	147259.083	271861.251	263992.947
L-Fucose 1-phosphate	292869.03	391055.703	321662.91	249674.316	341990.457	327267.207	361602.327	387680.346	433662.762	463894.455	291255.267	293245.179
D-Glucosamine 6-phosphate	1484032.047	2813092.893	3852135.36	2607402.594	2524457.883	2354028.537	3693436.287	3993074.247	4177325.892	5418330.234	3972197.946	3863936.199
6-Phosphogluconic acid	1768596.531	2133022.263	2222526.24	1912396.857	2288124.432	3180660.696	1924756.191	2400944.157	2268905.943	1283543.634	3590830.371	3269018.739
4-hydroxybenzoate/Gentisate aldehyde	15974968.43	17033455.39	15576724.73	18927868.78	15808510.12	15016712.87	17638749.05	15371569.37	20460068.11	17769933.27	17618721.81	17727486.72
quinolinate	1913936.871	1834494.594	1778766.732	2198586.087	1847280.636	1754662.299	1818568.197	1859864.622	1361030.004	3518550.666	1554216.474	1544089.611
2-acetamido-5-oxopentanoate	2211023.166	1990244.601	2083954.98	2415851.07	2205417.618	2049197.754	1699031.661	2208423.663	2130596.088	2067050.151	2043631.617	1821638.109
N-acetyl-L-glutamate	4185212.715	4523165.538	4813249.776	4025525.52	4378867.557	3569415.207	4516572.654	3763514.985	3627866.334	3866343.771	3203244.414	3054573.588
L-cystathionine	4014591.336	9440748.639	13598295.17	7376583.528	8940666.441	6456666.099	13541070.05	10301298.2	9497167.068	20977379.29	8423286.711	8891313.963
N1-(5-Phospho-D-ribosyl)glycinamide	469249.842	3075007.308	3845650.737	862857.264	2046603.537	1059498.945	2722542.54	1950218.331	3047108.073	639671.682	1650600.24	2107080.876
Sedoheptulose 7-phosphate	12150635.11	14096864.79	14324004.58	14880895.73	15386812.71	13287646.41	10017924.08	14708573.21	13935833.99	10974080.37	11809325.27	10140138.18
sedoheptulose 1,7-bisphosphate	414537.447	81795.906	461671.893	91518.135	821340.159	620236.029	150637.299	121701.693	91377.435	97910.43	532047.204	687762.834
fructoseglycine	5459904.534	3922554.465	3124870.542	2703874.545	1754770.962	1914800.334	1191368.271	631029.687	751238.901	151687.152	179477.25	107499.069
Sulfate derivative of norepinephrine	1000	1000	116294.199	21414.444	1000	1000	1000	33027.087	1000	1000	1000	1000
N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide	102235.308	456606.138	513376.053	153016.311	269799.144	206573.046	214527.837	149098.137	232732.812	46774.728	192779.58	188280.852
nonanoate	57359703.94	67393148.28	54333333.84	65461340.96	57895112.05	60671653.12	64720222.21	54835356.7	71859272.61	66692611.37	57661023.86	64705502.47
4-hydroperoxy-2-nonenal	14371321.62	17126908.7	12835835.63	10937879.3	11745345.35	11598904.57	12426788.86	11264147.43	18346219.51	12997787.7	11342591.24	10106666.15
Azelaic acid	11020670.8	18820609.12	11229705.94	11397250.01	11929477.34	9469115.322	9869281.311	10049498.78	16706097.45	8842000.224	10447748.62	8852447.133
(R)-Pantothenate	39042724.71	45573621.89	33199609.36	54679126.54	45281086.25	43647832.7	24268482.74	22076870.58	16640903.11	9353461.053	19976650.5	14855664.62
carnosine	83628.312	295253.985	354720.039	88284.327	123497.055	121488.552	410676.129	326889.192	313353.294	241871.508	323469.177	335385.087
gama-L-glutamyl-L-alpha-aminobutyrate	2686483.611	6583222.722	8169330.027	2911388.769	4447702.479	2869704.33	8367742.185	7059689.388	7740706.797	5187930.867	4419735.468	5823429.666
Galactosylglycerol	225758.916	142765.305	65451.144	51947.211	74507.256	112345.137	74403.18	1000	69736.203	61877.862	78699.324	59508.492
S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine	76368.462	20720.466	71556.705	42844.488	99874.203	96315.45	318584.85	124854.306	78385.881	180549.999	106547.712	82663.539
N-acetyl-seryl-aspartate	4617434.01	7173204.828	7955127.174	5692530.738	6278963.328	5158172.79	7724979.51	7544770.881	8380549.362	7091892.411	5754924.111	6369899.304
3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid	9338489.298	12582248.57	9927133.56	11854636.3	11722414.78	10272536.68	8558353.779	10977023.71	8094221.973	7205390.439	10354768.88	8450914.671
2-keto-3-deoxy-D-glycero-D-galactononic acid 9-phosphate	34683.12	1000	106301.952	157929.882	1000	1000	64390.8	1000	48456.603	1000	1000	1000
Perillic acid	388139.592	431979	329525.994	250126.227	222679.152	283260.906	245613.663	238643.04	593490.159	194891.307	334007.268	281106.015
trans-4,5-epoxy-2(E)-decenal	619794.561	675410.778	537181.731	609817.371	587132.154	536732.61	678754.317	440548.431	821071.716	578203.992	567355.938	454713.459
caprate	29930535.23	31202957	27766590.68	33174934.23	27839383.13	27593089.58	32494502.51	28530645.81	37979334.43	31768997.82	30016579.89	30857179.65
kynurenate	43634.283	92684.919	94515.819	82816.395	90610.623	73049.067	49297.833	55397.424	105269.928	223270.263	61781.943	41945.931
N(omega)-(L-Arginino)succinate	1462946.796	1366406.97	1573378.179	1467873.483	1527888.489	1318232.259	1427885.229	1459422.387	1841644.533	6181015.317	1351644.801	1377741.774
dIMP	69571.236	93850.728	96202.32	129531.018	48588.51	63600.258	95882.436	71049.195	235380.402	21294.399	96537.147	44682.414
L-tryptophan	343610370	466898199.2	496798523.6	391417436.9	387185957.5	349588428.7	1146398374	1000746914	1023216337	1071896163	911965936	944622574.6
laurate	24193087.85	24631422.91	23183099.49	22290691.62	20466813.45	18424385.16	23270810.61	19807836.55	36945717.7	24263854.23	21965446.23	20992154.29
omega hydroxy dodecanoate (n-C12:0)	1216762.227	951030.123	1009615.836	868786.005	1025945.79	945742.938	1338069.588	932090.844	1917029.136	1112776.842	929075.673	822062.589
Dodecanedioic acid	2168713.893	1963851.477	1658785.113	1562531.346	1613924.448	2058002.466	2257254.006	1614903.432	2589087.174	1733138.04	1728812.664	1680162.279
fructosyllysine	825586.281	1182807.528	1091301.588	731611.368	810044.844	711858.372	1096868.58	839297.016	748374.507	1280373.462	643961.871	621893.274
tetradecenoate (n-C14:1)	1326769.95	1058575.809	969160.899	908791.248	766597.827	617447.775	713851.617	729501.093	1034783.055	908560.788	706778.085	728462.808
myristate	51933277.63	45664762.49	49707485.45	40833864.44	46249067.58	35874964.45	42013259.39	34935616.55	70537628.72	45782368.77	36102902.92	39055687.75
6(S)-hydroxy-tetradeca-2E4E8Z-trienoate/6(R)-hydroxy-tetradeca-2E4E8Z-trienoate	47964.459	83820.519	72411.639	56937.735	37723.827	138740.433	83901.456	103055.238	153577.473	114872.577	48333.345	57330.399
omega hydroxy tetradecanoate (n-C14:0)	1168265.715	569556.525	840317.802	871250.217	971819.475	1010011.176	1477726.455	646555.956	2069095.182	1336308.024	652543.137	720737.451
3(S)6(R)-dihydroxy-tetradec-8Z-enoate/3(S)6(S)-dihydroxy-tetradec-8Z-enoate	960161.259	607324.557	706906.767	727119.282	857897.718	940366.782	1247418.117	678664.284	1303589.346	957646.956	687015.837	794426.1
pentadecanoate	23783902.37	18607122.46	19834724.52	18706625.57	19005494.34	16382179.8	19396263.19	16857509.12	25782934.18	18787804.86	15783530.16	16534678.3
palmitoleate	38091672.91	23186804.69	21169749.69	18073419.31	18857809.49	16643491.12	22266249.03	25400876.35	22667269.19	16364722.34	18836179.02	17354856.66
palmitate	1089761902	1153550004	1016716453	862965931.2	1146680940	950762874.3	847134469.1	748278021.2	1179893608	988026298	884608393.4	1012239022
omega hydroxy hexadecanoate (n-C16:0)	9005177.127	4976950.086	7728111.009	7232233.077	8133293.967	7167157.716	10229483.24	6304718.937	13543058.46	11776183.81	5539172.787	6019503.798
11'-Carboxy-alpha-chromanol	1691603.184	1303660.707	1203144.567	1007888.367	1068150.138	1147563.546	1794986.922	919962.633	2713057.41	935530.407	1071798.309	956251.542
Hexadecanedioic acid	4237081.497	1983742.554	3167072.418	2930080.929	3950065.572	4169664.906	6264996.771	2041682.559	6734400.192	4718447.343	2399404.593	2832277.137
margarate	19133188.37	19492062.75	18987127.67	14182084.14	16601367.21	16584010.35	18494255.39	17260731.36	17458774.34	16392051.93	15726052.49	16238489.98
stearate	357280637.7	409664229.1	360797057.7	291537542.1	446670887.4	395403552	260792486.1	241547238.8	385073328.7	337540598.1	315307039.8	345346716.4
12,13-epoxy-9-hydroperoxy-10E-octadecenoate	7153.344	47041.737	10387.32	4646.592	5976.48	28446.54	56552.076	1000	54377.046	53087.958	3563.634	16254.723
estrone 3-sulfate	0	0	0	0	0	0	0	0	0	0	0	0
8,11,14-Eicosatrienoic acid (DGLA)	7241969.565	5686771.446	6281663.436	4633669.758	5372490.189	5393991.306	6780699.903	7554290.202	6083913.828	4592382.369	6003151.332	5987089.041
Eicosenoic acid	6260595.237	5896207.731	6292481.046	4114862.973	5437566.249	5525223.711	6217346.433	6301322.811	5676033.561	4649424.06	5545858.002	5021484.882
15(S)-Hydroxyeicosatrienoic acid	1454953.401	1302936.39	923784.855	969255.003	1021153.923	994562.361	1119265.248	1036641.312	581750.118	846227.736	985045.092	649217.214
N-Acetylneuraminate 9-phosphate	103259.655	62307.861	150003.225	70544.295	190778.427	94273.206	79346.844	61151.007	49779.573	1000	43397.289	79802.727
fructoselysine 3-phosphate	17720.598	26539.314	75886.38	105257.769	46419.372	10662.561	80072.727	54196.959	72916.17	69409.809	63176.187	47454.183
(R)-S-lactoylglutathionate	1000	18069.798	54763.698	1000	41133.822	16506.174	15936.06	8079.6	13218.984	41501.1	1000	49313.856
UDP-alpha-D-xylose	173021.391	228168.477	164201.598	225807.012	218755.476	155348.598	173269.71	159072.453	160046.772	254205.879	183987.522	160693.881
UDP-D-glucuronate	4804108.407	4743459.918	5312402.556	5322287.502	6367786.626	5986060.065	6288833.835	9448446.228	8596127.73	5446157.223	9317427.948	6922257.627
GDP-D-mannose	1938844.902	2045719.419	1788996.885	2010024.912	2208076.011	2183154.138	1940860.995	2543322.408	2406746.883	1957987.638	2164230.18	1896675.087
2-hydroxyamino-MeIQx-N2-(beta-1-glucosiduronyl)-2-hydroxyamino-3-8-dimethylimidazo[4-5-f]quinoxaline	0	0	0	0	0	0	0	0	0	0	0	0
docosanedioicacid	32813.631	32453.712	26016.048	26748.789	36713.535	92136.756	76911.612	26252.343	53983.533	17979.504	21783.87	87573.663
lithocholate	0	0	0	0	0	0	0	0	0	0	0	0
glycolithocholate	0	0	0	0	0	0	0	0	0	0	0	0
glycochenodeoxycholate	0	0	0	0	0	0	0	0	0	0	0	0
taurolithocholate	1000	1000	1000	1000	1000	1000	1000	1000	1000	1000	32007.798	1000
sulfoglycolithocholate	0	0	0	0	0	0	0	0	0	0	0	0
cholesterol sulfate	220781.736	92910.414	83915.802	101949.576	219198.933	212745.12	221216.04	394070.949	399995.733	111169.62	298883.01	159193.395
13-carboxy-alpha-tocopherol	39342.654	1000	1000	10008.756	9164.607	6629.331	1000	1000	1000	1000	1000	1000
3-oxopropanoate	0	0	0	0	0	0	0	0	0	0	0	0
Malonate/3-hydroxypyruvate	4969248.276	5927992.296	5235027.273	5587400.673	4963294.587	5613718.5	9251364.747	5270360.673	10482687.85	8081047.98	6704047.938	5738653.161
D-glycerate	27664228.39	32297141.5	28797100.66	27155486.85	26342827.59	25610930.6	35602204.56	30453170.28	40773600.41	46005302.56	27922726.71	26362761.47
1,3-diphosphoglycerate /2,3-diphosphoglycerate /(1,3BPG or2,3BPG)	0	0	0	0	0	0	0	0	0	0	0	0
C4H6O3(3)	20887894.7	17174062.12	14892155.19	12823517.44	12145994.31	11322575.64	16332566.66	10724324.97	8586822.798	6859838.679	6316810.059	6071588.448
C4H8O3(3)	35357164.88	55425700.07	66024461.85	41272043.41	40631476.07	46455716.2	101125899.1	72417193.12	98812555.22	78212697.26	65046777.3	72318412.65
5-oxoproline/L-1-Pyrroline-3-hydroxy-5-carboxylate	33807089.99	43457210.36	33464489.55	39661096.7	36517135.58	39615811.4	29443148.95	29296715.75	27321797.58	31618305.35	27850722.97	28512766.37
itaconate/Mesaconate	15136768.07	17539019.33	18492746.56	16159122.55	15882925.4	14279565.8	19029537.59	17282328.04	16908789.38	14897062.4	13160368.98	14130515.17
L-4-hydroxyglutamate semialdehyde	795911628.6	904969401.9	838166181.1	879055216.3	903180195.3	864995127.9	609792992.1	674259535.1	576768213.4	318345626.4	593185704.8	513855410.6
C5H10O5(6)	2215572.792	1848737.535	1967521.032	1788707.808	1883369.433	1790386.212	1114374.99	669982.749	756913.173	485929.653	702056.844	689411.256
L-arabinitol/xylitol/D-ribitol	3139917.903	4593532.239	4456638.888	4188627.648	3538677.486	3697399.698	7293277.716	7509707.964	8185839.87	10969158.45	8237323.14	7708232.079
L-xylonate/L-lyxonate	17120316.5	23484908.95	21413491.5	24449020.26	23052366.39	20088695.74	20682145.31	19541615.56	17643790.25	18334842.77	13279833.39	13199047.55
2-deoxy-D-ribose 5-phosphate/2-Deoxy-D-ribose 1-phosphate	55713.555	50259.3	60382.164	49491.621	52502.553	66379.848	77858.325	76080.213	78562.932	98431.644	73194.399	59684.589
ribose-phosphate	1917827.958	2825444.097	3198317.52	2442091.161	2560156.458	2949311.184	3452930.727	3208458.582	3617658.423	3462106.758	3920467.692	3813963.543
3-methyl-2-oxopentanoate/4-methyl-2-oxopentanoate(ketoleucine)	17488814.44	25545010.74	32407650.67	21333599.32	18774086.68	19741600.01	37682480.91	30729588.17	45513679.28	200674882.2	27389007.49	34173446.77
N-Formimidoyl-L-glutamate	2798203.836	4183802.379	3214468.029	3234878.979	3233360.646	3047615.562	2782624.377	2842296.621	2791011.483	5043064.038	2161474.953	2248801.212
N-acetyl-L-aspartate/2-Amino-3-oxoadipate	924250927.1	901512777	801283529.1	972088875.4	910306188.8	866151164.4	845683843.8	873100222.7	886648548.7	888575150.3	780747536.7	709000594.3
C6H12O6(5)	33133697.9	26400967.38	24853766.92	34229936.56	33626942.84	31782389.36	28481254.93	30897755.63	28691876.95	23492534.26	30141690.15	26165636.29
L-Iditol/D-glucitol/galactitol	1549.218	1000	1000	22040.526	8636.04	10163.043	1000	1394.91	1000	1000	1000	1000
3-dehydro-L-gulonate/D-glucuronate/L-iduronate	19463022.72	17522534.31	15584130.03	17418658.76	16363672.29	21307849.71	15322086.24	14185193.19	12971707.36	15425247.2	14749409.27	14419855.32
gulonate	5050913.235	5312075.496	6552403.863	4527248.037	5571793.695	4951055.019	12110437.78	9811169.625	8976669.438	10581149.44	9301061.241	9633348.054
5-Methylthio-5-deoxy-D-ribulose 1-phosphate/5-Methylthio-5-deoxy-D-ribose 1-phosphate	0	0	0	0	0	0	0	0	0	0	0	0
Methylisocitric acid/2-methylcitrate	9282799.752	9866442.531	10217847.88	10662388.45	10521233.94	9409083.06	28095310.68	35745469.55	34979652.76	51518545.8	33852193.63	30637848.67
phenylacetate/(4-hydroxyphenyl)acetaldehyde	5193400.512	4760851.947	3858721.347	3143186.781	3223257.96	3530135.988	4999180.374	3994683.453	7657758.924	4364113.02	3795045.576	3839921.04
4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3,4-Dihydroxyphenylacetaldehyde	4820726.838	9004284.309	4250305.227	4632735.831	4147653.477	4866618.492	5716685.664	4478032.968	5361103.686	5795575.068	4382773.632	4552757.688
N-formylanthranilate/noradrenochrome	3362844.249	5284192.626	5602840.857	3996616.644	4782040.956	4787933.121	2837255.664	2230174.014	2405746.716	2476491.06	3457911.375	2494687.881
4-hydroxy-2-nonenal/3,4-epoxynonanal	1888247.895	3134543.709	1221631.644	1496591.931	1541614.536	1440549.831	1435680.945	1387975.032	1894118.232	1531600.986	1468689.759	1507378.413
adrenochrome/N-benzoylglycinate	218210886.4	177933556.9	234281488.9	192546163.6	248907029.8	200048114.8	89301102.93	46500226.67	48981278.04	51486394.06	40695753.98	59500730.64
4(R)-hydroxy-dodec-6Z-enoate/4(S)-hydroxy-dodec-6Z-enoate	3864103.5	4456556.691	4703869.791	3665203.023	3956853.33	4094636.349	5519956.035	3612411.09	7940517.366	4856558.334	3675906.813	3358867.641
C14H24O3(4)	311514.258	208640.97	203498.496	236933.76	80006.25	143689.794	205714.572	173064.531	271283.157	161707.008	183008.238	202272.546
3-oxo-6(R)-hydroxy-tetradec-8-cis-enoate/3-oxo-6(S)-hydroxy-tetradec-8Z-enoate	696908.037	703904.934	660501.135	638601.405	551026.74	516439.686	1010796.06	476215.881	874363.005	681487.341	589250.481	639799.896
8(R)-hydroxy-hexadeca-2E4E6E10Z-tetraenoate/8(S)-hydroxy-hexadeca-2E4E6E10Z-tetraenoate	526109.883	522199.026	297190.749	203589.735	275692.218	267202.71	366930.447	298559.82	931199.982	249930.81	304032.765	191639.619
C16H26O3(4)	472578.57	444483.993	423716.838	445307.427	393040.8	455267.322	561632.682	483429.762	734597.595	345691.335	374916.756	381565.995
3-oxo-8(R)-hydroxy-hexadeca-6E10Z-dienoate/3-oxo-8(S)-hydroxy-hexadeca-6E10Z-dienoate	360986.664	417325.896	434716.269	348525.099	270642.687	413292.492	618024.588	336349.389	829557.906	491425.785	480387.315	361171.026
linoleic acid/linoelaidic acid (all trans C18:2)/octadecadienoate (n-C18:2)	58702375.81	40159833.54	42104529.28	29453927.54	33846757.6	28243845.36	44557005.92	47774742.47	40944229.29	29981820.27	33870414.08	34119039.58
oleic acid/elaidate/trans-vaccenate	258248312.5	270112753.4	231095966.9	159637419	208660732.8	185146667.1	228350273.7	224378868.6	209253449	154785669.3	191488862.7	192022020.5
9(10)-EpOME/12(13)-EpOME	915444.267	5311944.873	587982.708	539171.226	1418530.935	444973.716	685575.747	420895.377	653844.987	586478.049	542906.415	505029.87
9,10-hydroxyoctadec-12(Z)-enoate/12,13-hydroxyoctadec-9(Z)-enoate	2886980.31	3998555.403	1722055.809	2085287.193	3011212.593	2309772.039	2734753.848	1432856.394	2876520.345	2606340.153	1374634.239	2066117.976
pristanic acid	1142745.735	1174327.056	1106890.191	814677.282	1122028.692	1099372.962	1139765.628	1218444.99	1261513.422	1037849.211	1122804.123	1008366.978
C20H30O2(4)	101840371.1	61850385.12	61341426.46	61548735.01	65565858.69	68194121.86	65311604.43	71475510.68	65566241.37	55229344.93	69876637.43	60900918.59
arachidonic acid	27973414.56	19176470.55	19057313.8	19586199.42	20727787.29	20638389.09	18860369.13	19972821.19	17379383.24	14813224.52	19801114.69	17257905.8
phytanic acid/arachidic acid	2838204.822	3211252.032	2837492.847	2403471.294	3233544.201	2986227.213	2689383.639	3018224.937	4004809.281	3042286.269	3242162.484	2811442.083
C20H30O3(6)	332360.484	541309.503	260051.172	445588.104	352991.355	442055.685	388383.306	307237.293	450315.117	274821.435	455516.544	283809.477
C20H32O3(12)	50139.276	113718.474	106418.841	150247.8	90351.648	103619.928	128424.696	129579.948	117047.466	191648.898	186934.599	121768.011
C20H30O4(18)	110945.724	443304.822	126561.786	172850.952	76606.668	138354.906	155742.609	190858.323	113940.192	131277.861	188656.185	149982.12
C20H32O4(21)	245818.476	313284.357	495009.321	444643.56	457622.298	221019.003	410892.372	387194.808	163902.462	242817.279	352839.915	296320.308
C20H34O4(4)	91272.753	1000	1000	38923.473	1000	1000	1000	1788.6	1000	1000	1000	4545.315
docosahexaenoate(DHA)	355478321.6	219927781.1	257642065.3	262664574.3	279173246.6	271564493.4	243112757.7	254122353.1	232109313.3	195465752.1	258748313.9	218940877.2
clupanodonic acid/docosa-4,7,10,13,16-pentaenoic acid	25340189.15	17134703.3	18677352.18	17021033.63	19282088.59	18492182.33	19989774.92	21477222.73	19438732.07	13847672.51	19862494.74	17709952.3
UDP-D-glucose/UDP-D-galactose	27332283.21	26839529.16	28425055.92	30351436.77	30182987.11	28393871.18	24408223.17	31063768.22	28967443.78	26007109.4	26935977.61	24959609.06
ADP-mannose/GDP-L-fucose/ADP alpha-D-glucoside	1807468.281	1824555.75	1980365.313	1669776.294	1940406.135	1655335.782	1577952.516	2053162.554	2015585.073	1743754.167	1800185.142	1683392.7
UDP-N-acetyl-alpha-D-glucosamine/UDP-N-acetyl-alpha-D-galactosamine	48940381.79	47705778.16	48529175.4	53557479.18	51239614.09	47179079.82	43489120.29	52407987.29	46583873.35	59176221.83	47298162.59	46273228.92
Taurodeoxycholic acid/taurochenodeoxycholate	2100902.151	1525220.802	1360030.92	1890960.228	1492835.958	1847834.259	314747.703	405141.393	311887.8	279241.968	471502.392	309009.51
C27H46O4(3)	1000	1000	1000	17482.608	1000	2958.669	1000	1000	1000	1000	1000	86266.635
3alpha-7alpha-12alpha-Trihydroxy-5beta-cholestanoate/3alpha-7alpha-12alpha-25-tetrahydroxy-5beta-cholestane-24-one	1000	8992.32	1000	7429.56	8707.908	3329.844	1000	1000	1000	1000	6733.8	1000
Ercalcitriol	0	0	0	0	0	0	0	0	0	0	0	0
4alpha-5-epoxy-8alpha-hydroperoxytocopherone/7-8-epoxy-8alpha-hydroperoxytocopherone	1000	1000	1000	1000	1000	1000	1000	1000	1000	1000	3105.933	9111.609
L-isoleucine/L-leucine	1917663172	3061144819	3470673932	2485956126	2499572391	2420581654	3690727289	3297983285	3467240286	6321771809	3162607987	3780573977
thiosulfate	163592923.5	5718597.474	4489893.291	5903546.88	7364818.164	7065326.148	2738258.883	5386306.086	8999295.063	5958439.899	10480572.72	5532071.331
Diphosphate	40923517.87	73309877.23	75459468.04	70870995.98	80462118.2	77172275.08	70716136.18	84073615.18	54887999.47	63641810.96	99941238.23	94610464.72
L-cysteate	728811.453	515906.367	457867.242	222077.685	294476.151	235135.887	428920.86	343911.639	484513.476	546550.758	267158.997	253552.659
D-Glucuronate 1-phosphate	881324.097	618095.202	531204.048	673834.689	652353.504	779043.12	3691890.114	5195764.047	5101057.962	1831621.173	4725873.39	4294209.648
N-acetyl-L-cystathionine	713244.294	1176862.761	1544943.312	963886.26	993140.043	750365.559	1651696.842	1924142.712	1537452.759	1634990.172	1232130.876	1237440.435
dCTP	99468.105	57995.73	87562.542	74521.269	119934.27	72011.268	75135.069	132768.366	95063.223	66851.613	41661.603	25158.174
L-glutamate	774213923.1	887820298	823373144	858687817.5	882921070.5	844781542.8	598096369.7	661280555.5	565952924.7	313196256.1	581737155.9	504904018.1
myo-inositol	31264569.76	24239033.53	23265170.44	32305336.88	32042280.58	30463290.98	26924246.7	29691614	27317636.32	22332353.55	29376510.95	25398731.39
uracil	2717235.183	2290628.724	1959999.06	2430528.897	3088320.618	2782888.155	3282854.97	3479298.039	3288950.373	6446931.426	3770746.794	3606915.741
aspartate	208387338.5	199489459.6	168049617.3	233715388.9	234086072.1	229568772.5	261272115.3	281001159.3	304921930.8	186578303.6	260820113.9	244857748.3
5-O-phosphonato-alpha-D-ribofuranosyl diphosphate	0	0	0	0	0	0	0	0	0	0	0	0
Hypoxanthine	857684290	1114307555	1048014641	1142974557	1018667067	1086129821	910935172.3	872054844.9	1047828916	989184853.5	907668091.4	781964446.4
5-Amino-1-(5-Phospho-D-ribosyl)imidazole-4-carboxamide	12508.764	33075.42	28749.774	33293.298	8093.544	65221.104	34625.142	17016.894	11578.32	1000	117431.856	69826.83
IMP	25376680.14	82254729.54	34474269.01	21744877.51	97605129.14	125698607	111332941.9	54655431.22	81108489.97	74061179.11	412314150.7	367075946
GMP	7882033.605	9265959.003	7461807.624	8085356.868	10754840.15	16570165.38	13926952.6	11007963.87	14656509.4	11039041.92	27088941.23	23331418.83
GDP	9982245.144	9112406.898	9573674.55	9780236.961	12621161.17	11388476.31	10312302.32	11905937.94	9615934.908	9807727.305	11989048.59	11310577.76
GTP	10317117.97	6521427.594	9227729.952	9827239.764	12671744.22	7192347.552	5416497.999	7652311.98	5236491.399	6016069.113	4058680.755	4330472.991
AMP	71281414.26	88326781.36	75358701.18	103030499.6	133223027.3	167737211.6	108081944.7	104183960.2	110447064.8	117387798.7	225644897.8	212335440.9
ADP	95309860.04	120991797.1	125304928.3	126245634.1	147534050.9	143795343	127317590.9	138907423.6	136761213.2	130697198.1	110838221.7	106285366.8
ATP	311280840.5	189237046.8	303384204.7	235170037.9	335561965.7	173295465.1	168381415.2	233434222.1	165318114.5	164328825.4	92448938.52	102492748
orotate	519374.922	356705.469	510978.936	470381.304	490733.538	460011.303	441523.2	309998.718	536158.359	350881.233	376618.287	352165.065
CMP	4038905.283	4883852.202	4557605.13	3993163.617	4615056.408	6867866.55	6771046.089	5834748.852	8219674.086	6774240.978	9562893.267	9159492.87
CDP	4636451.376	4586292.213	4925616.192	5016757.668	6740488.968	6275784.648	5829386.04	5830771.212	6256170.186	6293417.775	8619427.584	7793276.538
CTP	7061494.617	4832463.45	7352272.887	7375993.839	9519601.587	5213368.584	4179263.859	6313922.343	4341164.304	5931243.651	3218787.891	3471421.884
UMP	33309851.34	32892651.44	29570342.57	31549954.65	33286280.96	40607710.17	34789078.58	36602416.08	37111622.86	38185253.54	48136412.39	43908299.94
UDP	14378824.16	14810950.31	16734915.95	17462771.72	21478210.24	21302405.23	18280136.32	19402941.01	19887701.18	16829916.28	26604486.88	24112408.61
UTP	26831289.13	17228525.59	26541264.85	22582332.64	31554772.51	16896267.52	15458173.25	20599162.61	15033172.67	16502503.43	10416672.54	11009465.83
dUDP	446472.918	196483.284	147062.214	208672.077	212951.67	206483.943	116535.21	121177.071	380759.967	220381.215	140305.677	87090.786
inosine	101463240.5	126116915.3	132503349.3	93985298.87	155019377.1	96487069.44	176976785.9	127336954.8	152420398.7	129632114.8	193378336.3	167416764.6
guanosine	14405001.87	21130169.93	17210785.94	18096023.31	18014018.5	17889524.07	25399387.54	25308355.81	30404882.6	53135559.87	25688139.17	26041909.84
cytidine	10309588.1	10457599.31	10861601.54	11733020.5	12079337.56	11456427.14	15607407.29	17929592.54	15788142.45	27523559.55	17833553.22	19293324.43
uridine	40166002.16	32506806.78	34230224.54	48743048.43	44591319.62	49957866.57	60022990.08	62863778.79	55230832.3	87415153.55	57775892.37	63847261.91
Thymidine	355391.907	306650.526	403081.761	352952.346	467420.547	396041.28	2757566.28	1595564.019	4173019.686	11900263.68	1446656.649	1570161.843
Deoxyinosine	1579926.303	1538667.078	1576302.081	1677753.411	1584762.792	1533505.329	2814823.665	2880757.989	4230593.472	13629210.47	2584377.597	2555832.342
Deoxyuridine	223044.678	358094.28	481880.169	314129.307	350876.451	202566.186	5180392.989	1885776.27	5469989.634	5337677.697	1610554.194	1857124.167
alpha-D-glucose	81965250.54	86425526.42	77651457.27	78845729.52	78283734.88	69600233.64	57887771.28	31626719.44	36658987.43	23763785.15	26803467.01	23825599.45
G6P/F6P	90462594.15	93743210.33	92307199.13	93407412.91	107957590.5	84390187.78	80217457.08	88229073.06	80196955.16	59735429.55	91511282.14	77991040.2
beta-D-Fructose 1,6-bisphosphate	20783151.1	19736362.68	24033880.58	27748057.16	37358635.89	32846322.26	16344786.81	24105967.31	16024975.13	12472367.72	29028712.84	27625541.8
Dihydroxyacetone phosphate	2268848.157	2298079.107	2455291.383	2775262.803	3373376.181	2766462.939	1906549.026	2285720.793	1533396.522	1920879.072	2894796.474	2629656.399
D-Glycerate 3-phosphate/D-Glycerate 2-phosphate	19927889.67	28265174.83	34041866.93	29004884.88	33633410.03	40402292.64	26822061.53	29799489.95	24217762.93	18263089.13	33554019.65	33617721.77
Phosphoenolpyruvate	6199116.12	7813773.336	8930758.842	7222811.595	6854687.745	8384232.765	5779978.347	6279782.382	6363780.078	4432371.114	6778697.361	6717046.83
lactate	833702949.8	907585357	912686521.8	1001747927	804738591.7	859552235.1	1068913051	942874661.7	1095784931	1267416407	1090924249	1088816135
citrate/isocitrate	803818661.5	1059814755	1154572271	722485083.9	898641897	677495862.7	1288146299	1052638328	1131335362	989649164.2	721886290.7	825573211.6
cis-aconitate	6633767.955	9562969.134	10226775.27	6353358.444	7176690.435	5419180.659	11072519.15	9194168.676	9084001.08	8418253.995	5475587.616	6005721.108
2-oxoglutarate	3433163.7	2893007.172	3687835.38	2836470.234	2801260.614	1811393.952	2146590.048	2308671.117	2645886.993	1590092.931	1723633.26	1409428.47
succinate	53441688.2	67334531.75	66618762.78	60599988.44	55163680.45	51057592.08	53250488.23	57682653.23	49970250.62	50744807.89	48508907.13	46475273.08
fumarate	42080109.2	43955200.19	47876223.32	44821067.65	49376690.77	44530472.25	60197740.49	64654453.79	60234611.34	56146898.67	67853003.8	64225853.95
malate	400049986.9	432982722.4	481691697.5	443315037.7	471837222.3	437499934.9	570374332.1	622498313.4	572172903.5	565697845.5	666593132.3	636631108.8
acetoacetate	25003539.27	20835050.02	15421858.53	15380908.25	12800018.73	10409868.51	21346737.62	16578550.65	15868394.82	12079638.59	10901278.41	9907409.919
2-Hydroxyglutarate	6468353.637	7117461.072	7355781.819	6427023.024	6105615.321	5404609.155	6852493.926	6045101.718	7661630.16	11119573.48	5532689.985	5099459.238
dUMP	0	0	0	0	0	0	0	0	0	0	0	0
dTMP	0	0	0	0	0	0	0	0	0	0	0	0
dTTP	78289.89	31910.775	173077.284	12203.334	93847.701	19825.626	53381.355	60484.182	43933.617	94812.06	1000	27399.528
dATP	0	0	0	0	0	0	0	0	0	0	0	0
ADP-ribose	553582.683	200301.291	232530.087	213639.81	281520.588	261922.383	152243.688	416814.378	228150.171	169252.977	192392.202	232394.115
NADH	91683.78	210002.628	163873.596	143399.637	231152.586	152841.678	124199.928	205983.807	95543.217	21453.63	216892.257	119423.895
NADPH	0	0	0	0	0	0	0	0	0	0	0	0
pyruvate	14997715.33	14823997.52	12161094.77	12328665.29	12537214.67	11176975.01	13546814.43	12699796.49	15272399.44	13182870.45	12997343.96	12256222.04
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Chemical formula
oxalate	C2H2O4
Hypotaurine	C2H7NO2S
Taurine	C2H7NO3S
C3H4O2(3)	C3H4O2
Glycerol 3-phosphate	C3H9O6P
O-Phospho-L-serine	C3H8NO6P
L-erythrulose	C4H8O4
L-threonate	C4H8O5
allantoate	C4H8N4O4
D-Erythrose 4-phosphate	C4H9O7P
N-phosphocreatinate	C4H10N3O5P
3-methyl-2-oxobutanoate	C5H8O3
beta-hydroxy-beta-methylbutyrate	C5H10O3
Xanthine	C5H4N4O2
7,9-dihydro-1H-purine-2688(3H)-trione	C5H4N4O3
N-Carbamoyl-L-aspartate	C5H8N2O5
5-Hydroxyisourate	C5H4N4O4
5-Phospho-beta-D-ribosylamine	C5H12NO7P
(R)-2-hydroxy-4-methylpentanoate	C6H12O3
4-nitrophenolate	C6H5NO3
2-methylglutaconic acid	C6H8O4
adipic acid	C6H10O4
lysine	C6H14N2O2
2-aminomuconate	C6H7NO4
2-oxoadipate	C6H8O5
erythro-5-hydroxy-L-lysinium	C6H14N2O3
arginine	C6H14N4O2
4-Nitrophenyl sulfate	C6H5NO6S
L-Fucose 1-phosphate	C6H13O8P
D-Glucosamine 6-phosphate	C6H14NO8P
6-Phosphogluconic acid	C6H13O10P
4-hydroxybenzoate/Gentisate aldehyde	C7H6O3
quinolinate	C7H5NO4
2-acetamido-5-oxopentanoate	C7H11NO4
N-acetyl-L-glutamate	C7H11NO5
L-cystathionine	C7H14N2O4S
N1-(5-Phospho-D-ribosyl)glycinamide	C7H15N2O8P
Sedoheptulose 7-phosphate	C7H15O10P
sedoheptulose 1,7-bisphosphate	C7H16O13P2
fructoseglycine	C8H15NO7
Sulfate derivative of norepinephrine	C8H11NO6S
N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide	C8H15N2O9P
nonanoate	C9H18O2
4-hydroperoxy-2-nonenal	C9H16O3
Azelaic acid	C9H16O4
(R)-Pantothenate	C9H17NO5
carnosine	C9H14N4O3
gama-L-glutamyl-L-alpha-aminobutyrate	C9H16N2O5
Galactosylglycerol	C9H18O8
S-[2-carboxy-1-(1 H-imidazol-4-yl)ethyl]-L-cysteine	C9H13N3O4S
N-acetyl-seryl-aspartate	C9H14N2O7
3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid	C9H16O9
2-keto-3-deoxy-D-glycero-D-galactononic acid 9-phosphate	C9H17O12P
Perillic acid	C10H14O2
trans-4,5-epoxy-2(E)-decenal	C10H16O2
caprate	C10H20O2
kynurenate	C10H7NO3
N(omega)-(L-Arginino)succinate	C10H18N4O6
dIMP	C10H13N4O7P
L-tryptophan	C11H12N2O2
laurate	C12H24O2
omega hydroxy dodecanoate (n-C12:0)	C12H24O3
Dodecanedioic acid	C12H22O4
fructosyllysine	C12H24N2O7
tetradecenoate (n-C14:1)	C14H26O2
myristate	C14H28O2
6(S)-hydroxy-tetradeca-2E4E8Z-trienoate/6(R)-hydroxy-tetradeca-2E4E8Z-trienoate	C14H22O3
omega hydroxy tetradecanoate (n-C14:0)	C14H28O3
3(S)6(R)-dihydroxy-tetradec-8Z-enoate/3(S)6(S)-dihydroxy-tetradec-8Z-enoate	C14H26O4
pentadecanoate	C15H30O2
palmitoleate	C16H30O2
palmitate	C16H32O2
omega hydroxy hexadecanoate (n-C16:0)	C16H32O3
11'-Carboxy-alpha-chromanol	C16H22O4
Hexadecanedioic acid	C16H30O4
margarate	C17H34O2
stearate	C18H36O2
12,13-epoxy-9-hydroperoxy-10E-octadecenoate	C18H32O5
estrone 3-sulfate	C18H22O5S
8,11,14-Eicosatrienoic acid (DGLA)	C20H34O2
Eicosenoic acid	C20H38O2
15(S)-Hydroxyeicosatrienoic acid	C20H34O3
N-Acetylneuraminate 9-phosphate	C11H20NO12P
fructoselysine 3-phosphate	C12H25N2O10P
(R)-S-lactoylglutathionate	C13H21N3O8S
UDP-alpha-D-xylose	C14H22N2O16P2
UDP-D-glucuronate	C15H22N2O18P2
GDP-D-mannose	C16H25N5O16P2
2-hydroxyamino-MeIQx-N2-(beta-1-glucosiduronyl)-2-hydroxyamino-3-8-dimethylimidazo[4-5-f]quinoxaline	C17H19N5O7
docosanedioicacid	C22H42O4
lithocholate	C24H40O3
glycolithocholate	C26H43NO4
glycochenodeoxycholate	C26H43NO5
taurolithocholate	C26H45NO5S
sulfoglycolithocholate	C26H43NO7S
cholesterol sulfate	C27H46O4S
13-carboxy-alpha-tocopherol	C29H48O4
3-oxopropanoate	C3H4O3
Malonate/3-hydroxypyruvate	C3H4O4
D-glycerate	C3H6O4
1,3-diphosphoglycerate /2,3-diphosphoglycerate /(1,3BPG or2,3BPG)	C3H8O10P2
C4H6O3(3)	C4H6O3
C4H8O3(3)	C4H8O3
5-oxoproline/L-1-Pyrroline-3-hydroxy-5-carboxylate	C5H7NO3
itaconate/Mesaconate	C5H6O4
L-4-hydroxyglutamate semialdehyde	C5H9NO4
C5H10O5(6)	C5H10O5
L-arabinitol/xylitol/D-ribitol	C5H12O5
L-xylonate/L-lyxonate	C5H10O6
2-deoxy-D-ribose 5-phosphate/2-Deoxy-D-ribose 1-phosphate	C5H11O7P
ribose-phosphate	C5H11O8P
3-methyl-2-oxopentanoate/4-methyl-2-oxopentanoate(ketoleucine)	C6H10O3
N-Formimidoyl-L-glutamate	C6H10N2O4
N-acetyl-L-aspartate/2-Amino-3-oxoadipate	C6H9NO5
C6H12O6(5)	C6H12O6
L-Iditol/D-glucitol/galactitol	C6H14O6
3-dehydro-L-gulonate/D-glucuronate/L-iduronate	C6H10O7
gulonate	C6H12O7
5-Methylthio-5-deoxy-D-ribulose 1-phosphate/5-Methylthio-5-deoxy-D-ribose 1-phosphate	C6H13O7PS
Methylisocitric acid/2-methylcitrate	C7H10O7
phenylacetate/(4-hydroxyphenyl)acetaldehyde	C8H8O2
4-Hydroxyphenylacetate/2-Hydroxyphenylacetate/3,4-Dihydroxyphenylacetaldehyde	C8H8O3
N-formylanthranilate/noradrenochrome	C8H7NO3
4-hydroxy-2-nonenal/3,4-epoxynonanal	C9H16O2
adrenochrome/N-benzoylglycinate	C9H9NO3
4(R)-hydroxy-dodec-6Z-enoate/4(S)-hydroxy-dodec-6Z-enoate	C12H22O3
C14H24O3(4)	C14H24O3
3-oxo-6(R)-hydroxy-tetradec-8-cis-enoate/3-oxo-6(S)-hydroxy-tetradec-8Z-enoate	C14H24O4
8(R)-hydroxy-hexadeca-2E4E6E10Z-tetraenoate/8(S)-hydroxy-hexadeca-2E4E6E10Z-tetraenoate	C16H24O3
C16H26O3(4)	C16H26O3
3-oxo-8(R)-hydroxy-hexadeca-6E10Z-dienoate/3-oxo-8(S)-hydroxy-hexadeca-6E10Z-dienoate	C16H26O4
linoleic acid/linoelaidic acid (all trans C18:2)/octadecadienoate (n-C18:2)	C18H32O2
oleic acid/elaidate/trans-vaccenate	C18H34O2
9(10)-EpOME/12(13)-EpOME	C18H32O3
9,10-hydroxyoctadec-12(Z)-enoate/12,13-hydroxyoctadec-9(Z)-enoate	C18H34O4
pristanic acid	C19H38O2
C20H30O2(4)	C20H30O2
arachidonic acid	C20H32O2
phytanic acid/arachidic acid	C20H40O2
C20H30O3(6)	C20H30O3
C20H32O3(12)	C20H32O3
C20H30O4(18)	C20H30O4
C20H32O4(21)	C20H32O4
C20H34O4(4)	C20H34O4
docosahexaenoate(DHA)	C22H32O2
clupanodonic acid/docosa-4,7,10,13,16-pentaenoic acid	C22H34O2
UDP-D-glucose/UDP-D-galactose	C15H24N2O17P2
ADP-mannose/GDP-L-fucose/ADP alpha-D-glucoside	C16H25N5O15P2
UDP-N-acetyl-alpha-D-glucosamine/UDP-N-acetyl-alpha-D-galactosamine	C17H27N3O17P2
Taurodeoxycholic acid/taurochenodeoxycholate	C26H45NO6S
C27H46O4(3)	C27H46O4
3alpha-7alpha-12alpha-Trihydroxy-5beta-cholestanoate/3alpha-7alpha-12alpha-25-tetrahydroxy-5beta-cholestane-24-one	C27H46O5
Ercalcitriol	C28H44O3
4alpha-5-epoxy-8alpha-hydroperoxytocopherone/7-8-epoxy-8alpha-hydroperoxytocopherone	C29H50O5
L-isoleucine/L-leucine	C6H13NO2
thiosulfate	H2O3S2
Diphosphate	H4O7P2
L-cysteate	C3H7NO5S
D-Glucuronate 1-phosphate	C6H11O10P
N-acetyl-L-cystathionine	C9H16N2O5S
dCTP	C9H16N3O13P3
L-glutamate	C5H9NO4
myo-inositol	C6H12O6
uracil	C4H4N2O2
aspartate	C4H7NO4
5-O-phosphonato-alpha-D-ribofuranosyl diphosphate	C5H13O14P3
Hypoxanthine	C5H4N4O
5-Amino-1-(5-Phospho-D-ribosyl)imidazole-4-carboxamide	C9H15N4O8P
IMP	C10H13N4O8P
GMP	C10H14N5O8P
GDP	C10H15N5O11P2
GTP	C10H16N5O14P3
AMP	C10H14N5O7P
ADP	C10H15N5O10P2
ATP	C10H16N5O13P3
orotate	C5H4N2O4
CMP	C9H14N3O8P
CDP	C9H15N3O11P2
CTP	C9H16N3O14P3
UMP	C9H13N2O9P
UDP	C9H14N2O12P2
UTP	C9H15N2O15P3
dUDP	C9H14N2O11P2
inosine	C10H12N4O5
guanosine	C10H13N5O5
cytidine	C9H13N3O5
uridine	C9H12N2O6
Thymidine	C10H14N2O5
Deoxyinosine	C10H12N4O4
Deoxyuridine	C9H12N2O5
alpha-D-glucose	C6H12O6
G6P/F6P	C6H13O9P
beta-D-Fructose 1,6-bisphosphate	C6H14O12P2
Dihydroxyacetone phosphate	C3H7O6P
D-Glycerate 3-phosphate/D-Glycerate 2-phosphate	C3H7O7P
Phosphoenolpyruvate	C3H5O6P
lactate	C3H6O3
citrate/isocitrate	C6H8O7
cis-aconitate	C6H6O6
2-oxoglutarate	C5H6O5
succinate	C4H6O4
fumarate	C4H4O4
malate	C4H6O5
acetoacetate	C4H6O3
2-Hydroxyglutarate	C5H8O5
dUMP	C9H13N2O8P
dTMP	C10H14N2O8P
dTTP	C10H17N2O14P3
dATP	C10H16N5O12P3
ADP-ribose	C15H23N5O14P2
NADH	C21H29N7O14P2
NADPH	C21H30N7O17P3
pyruvate	C3H4O3
METABOLITES_END
#END