#METABOLOMICS WORKBENCH xliu68_20220330_125443_mwtab.txt DATATRACK_ID:3145 STUDY_ID:ST002119 ANALYSIS_ID:AN003467 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                      	POSITIVE
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
2-aminoacrylic acid	9244850.322	9977140.512	9645668.745	10329862.08	11114481.48	10894670.41	15172594.07	14480787.27	16194341.57	11146506.47	14860872.96	14424588.85
N-Methylethanolamine phosphate	1058409.738	1080977.439	1176786.615	1317183.546	1418910.099	1127708.802	1886562.075	2100170.586	2014020.495	1778464.257	1895807.382	1976814.954
creatinine	533469644.5	443387061.5	502954086.4	628264656.4	352422145.3	233197159.2	253724917.8	394753702.9	205137615.9	338908442.4	158730094.7	169154558.4
creatine	6760961066	6853183175	6784328709	6768126972	7349291481	7717364492	7118916834	7436679824	7466655957	6966350141	8034663174	7770288054
Phosphodimethylethanolamine	833938.152	688365.312	822152.424	921903.861	1084625.214	767894.253	1388696.892	1600093.779	1579492.572	1495598.484	1373068.617	1274809.665
5,6-dihydrothymine	3407093.262	3032190.468	3156279.027	3618401.094	3275806.65	2573205.225	2373404.715	2617943.571	2580167.823	2170676.925	2298607.845	1992281.538
2-deoxy-D-ribose	304526.007	407586.195	382481.937	372915.471	431874.918	335118.711	311529.759	228051.87	197616.615	54473.445	239044.797	141195.138
2-keto-4-methylthiobutyrate	1175728.491	1478443.347	1572429.558	1762332.801	1312776.45	1423701.603	1267637.853	1490199.171	1638362.712	1013517.519	1297235.481	1031509.899
L-cysteinylglycine	160855.347	13563.702	18754.575	36132.456	25506.24	28564.68	1000	12565.098	25041.51	1000	1000	1000
choline phosphate	752695473.6	661193789.5	574360803.1	854029502.9	837500093.1	836382191.3	652625022.8	858407614.6	710322743.5	737175704.1	813213290	717189548.8
Urocanate	9250171.725	10415245.44	13016961.94	14802101.68	8606846.757	7860689.4	7531645.071	10829004.94	11218174.23	30341569.58	7546778.049	12479376.47
Methylimidazoleacetic acid	19847874.85	16723384.38	27184165.12	20676407.43	21638670.27	21185981.13	13096054.64	10570324.25	14069335.74	13851189.29	7833032.664	9841787.799
4-Imidazolone-5-propanoate	53227.674	85894.749	62499.213	178742.598	96803.916	88116.705	3606990.213	5047003.011	3336125.649	10799990.39	4166468.331	4748125.209
D-Alanyl-D-alanine	1475562.063	2241472.455	1746893.814	1640040.279	1225731.51	1361852.013	1008464.061	1113242.16	833736.39	874169.649	724565.091	659668.095
citr_L[e]	15887212.14	17145857.69	19316678.46	18202205.3	16887352.48	15736185.32	16421791.88	17661938.85	16464276.38	20295654.89	16448534.24	15002264.62
D-Glucosamine	12230.433	1000	1000	1000	1000	1000	27762.192	9902.553	1000	1000	1000	1000
benzoate	16957782.39	26587880.34	27168233.6	18432645.6	23591689.22	17897229.01	39348155.26	35340442.87	36914085.52	25887591.74	31095845.36	31479888.12
4-trimethylammoniobutanal	108091.956	37660.356	33126.588	45256.155	20621.538	17575.089	48707.742	64622.298	60690.57	67790.421	42119.316	24423.204
anthranilate	10476495.14	9216394.635	10092571.28	10912977.05	10725558.52	12327686.57	3582346.116	3461075.439	3272315.604	3069829.254	3710237.049	3542774.301
N(2)-acetyl-L-ornithine	4388008.182	6731824.893	10136545.61	6207845.055	6216693.501	4412711.454	5834212.446	6710306.397	7720320.213	8886213.819	4627483.218	5398795.935
2-phenylethanamine	987503.4	842308.059	853622.901	786500.484	945251.886	1024160.049	349867.86	291832.131	247765.17	277022.82	392104.029	346265.463
dopaminochrome	2060675.085	1567773.891	2875059.255	2539455.519	2991625.383	2666047.323	2045705.394	2303102.811	1578596.097	1433235.912	2465582.94	2918077.449
Pyridoxal	1512380.802	1371728.814	3489822.165	2752642.974	4046210.73	3450678.813	2688260.193	3294314.754	2017915.911	2163964.473	3564118.575	4461353.28
sn-Glycero-3-phosphocholine	324560155.9	600756985.7	731223577.6	405283179.4	470386186.1	383987359.1	745066197.8	688383809.5	886913737.2	379959401.1	424431095.8	482935610.2
5-amino-1-(5-phospho-D-ribosyl)imidazole	1000	26667.792	37614.681	12762.126	22538.028	1000	1000	1000	69243.762	58430.118	10675.92	40996.626
coumarin	8885519.313	12889292.9	13796932.14	9279369.756	11554148.59	9300492.537	20480124.52	17604027.89	18365106.75	12868384.71	15281147.97	15337841.78
N6N6N6-Trimethyl-L-lysine	20312249.9	27074823.21	32245551.72	20599173.28	22550997.09	21674558.19	50892531.66	50883083.3	54520623.79	121293060.7	41316088.31	43608665.8
L-Alanyl-L-leucine	35133352.44	32271377.28	55010422.24	39013938.26	32661287.16	33631719.68	43117558.26	49654782.27	43211677.84	31198237.56	35750730.89	36976038.52
3-Hydroxy-N6N6N6-trimethyl-L-lysine	349814.655	509758.83	491099.922	466712.226	432384.882	455809.818	558386.598	528703.833	415519.899	504550.689	522010.479	467919.537
C9H13N5O3(4)	5819546.541	5070927.252	5890159.506	5085736.377	6807309.168	6046437.372	5214572.562	5466487.947	5623243.665	2319905.784	5282310.882	3649232.325
N-methyl-467-trihydroxy-1234-tetrahydroisoquinoline	26783.64	68441.292	8833.851	8250.72	1000	22996.467	33604.041	49871.718	35068.887	52141.767	1000	9714.36
xanthosine	44923.056	95971.725	81418.914	78166.062	79312.476	58586.412	453937.479	349735.344	327779.196	835005.684	297902.448	274572.96
glutathione	30845396.58	9177726.603	8747732.511	10003433.62	9529450.707	11658451.29	4064825.889	5210904.783	12064210.78	4211676.837	6993293.211	4190063.988
beta-carboline	339965.061	131072.379	307925.988	185267.484	149218.824	190435.44	581576.145	442146.48	671312.919	809111.202	394034.619	458997.933
N1,N12-diacetylspermidine	111290.148	241100.871	445612.179	147004.065	150324.732	170287.575	339967.665	247488.873	230101.065	1106461.623	193108.965	156277.602
lysyl-proline	615084.9	1484202.822	2035749.813	521506.821	723923.592	465540.264	3223598.412	1965925.368	2236138.575	3852449.04	1228514.406	1772559.999
N-Ribosylnicotinamide	22612211.55	28782788.31	27895211.25	21747586.94	22511972.43	22135902.72	25020202.61	22687386.03	26384380.87	18850522.01	23021514.43	22212027.24
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine	0	0	0	0	0	0	0	0	0	0	0	0
5-Methylthioadenosine	19324972.36	19040262.33	28288811.62	25479456.07	20837217.58	21987110.93	13784346.46	13898378.75	12143692.07	36027297.46	14582480.3	14376817.33
N-acetylneuraminic acid	1549950.006	1503732.138	1503808.467	1750882.599	1516918.905	1466566.194	1241990.703	1471450.656	1388762.055	1466043.858	1392044.139	989981.529
NeuNGc	435244.587	523554.975	517447.842	417882.834	374230.485	671473.32	393444.255	304016.832	313860.399	336051.522	377921.133	208363.185
thiamine	0	0	0	0	0	0	0	0	0	0	0	0
S-(2-Methylpropanoyl)-dihydrolipoamide	1000	21224.619	36283.149	23752.128	1000	21680.178	1000	12766.689	17121.312	1000	16802.916	1000
12S-HHT	644018.565	421514.97	566804.07	405345.81	384274.191	477964.623	723186.597	453076.326	970630.566	540246.012	469618.653	463448.85
CDP-ethanolamine	1445352.396	1519455.945	1698013.527	1843026.672	1704410.664	1737332.097	1931094.768	2223788.817	1950536.547	2094353.91	2059163.127	1980774.522
Acetyl adenylate	1000	1000	17328.87	1000	1000	1000	1000	1000	1000	1000	1000	1000
(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate	0	0	0	0	0	0	0	0	0	0	0	0
beta-1-4-mannose-N-acetylglucosamine	63914.01	41233.998	66260.142	106566.993	49767.471	85137.288	42251.451	1000	34997.664	30257.22	25860.6	28148.124
CMP-N-trimethyl-2-aminoethylphosphonate	400801.107	153154.248	47782.416	184282.725	206066.586	239755.863	153679.572	180972.207	210814.215	273812.4	162760.272	192225.588
CDPcholine	2914446.894	1411656.423	1274916.429	2955569.808	2123051.838	2813899.815	1775318.757	2321806.344	1917209.262	4306522.221	2739816.381	2542845.162
gama-glutamylglutathione	0	0	0	0	0	0	0	0	0	0	0	0
5-S-glutathionyl-dopamine	0	0	0	0	0	0	0	0	0	0	0	0
GSSG	25946406.33	30573366.98	31058910.55	35693241.11	35572222.81	31944666.41	36673255.81	39327356.77	31936062.41	22637106.43	34623149.11	33545254.88
CMP-N-acetyl-beta-neuraminate	3154557.978	3961327.437	4039725.282	4954573.137	4291839.486	4271132.178	4537282.578	4861521.315	4052594.082	3273701.859	3911791.779	4517803.629
Flavin adenine dinucleotide oxidized	270874.2	168665.091	230199.03	231759.051	240175.086	221250.576	276037.962	296529.882	268993.947	204988.032	269236.098	244349.583
13-carboxy-gama-tocopherol	6048265.983	5125240.221	5730094.728	5233214.379	5698623.102	5634551.301	5388380.976	5045442.546	5478018.618	4697255.622	4721074.203	4912644.462
13'-Hydroxy-alpha-tocotrienol	0	0	0	0	0	0	0	0	0	0	0	0
bilirubin	115961.079	90432.156	161738.046	64229.535	130217.208	103805.43	153297.243	148406.166	188409.771	143231.463	103295.625	90658.401
C4H9NO2(4)	42063811.06	41674346.22	45482797.07	40168855.47	45247488.32	40023045.26	58066475.44	55670338.52	56659115.62	42902885.74	50691238.74	55589522.09
Ureidopropionic acid/Glycyl-glycine	75783377.05	86147502.71	77820411.55	84195576.58	83227967.88	78466277.92	62465432.97	56931103.5	49726032.07	24597145.79	52965871.05	46833747.02
histamine	1403718.24	1132522.227	1064103.066	1434636.075	1432433.211	1329203.301	809050.449	1175935.236	1012252.773	2198754.333	1154404.884	941120.694
acetamidopropanal	629942183.9	588198774.6	536732420.2	643081481.3	766401020	635154585.7	293767635.1	277679005.3	243912958.4	182010953.5	277053904.2	248735633
Ornithine	8740620.999	19488096.09	19603349.06	13446667.95	11049814.25	10459948.25	19132837.09	15428671.78	18864690.42	11131320.94	13252615.14	13479657.12
3-Ureidoisobutyrate/Glycylsarcosine	1005741019	982307809.5	920840141.2	1073259302	984409019.6	811393651.3	649853856.4	728760929.4	554407991.2	296994380.1	590867465.3	512386568.7
C6H11NO3(4)	7551461.856	7668152.67	7204646.733	6808413.099	6502986.54	6234742.239	7676792.247	7840801.116	6471459.549	6058037.565	6204445.011	5395895.796
(R)-mevalonate	5969010.534	5897276.685	5295537.093	6148819.452	5353252.128	4348087.995	3505612.584	3927771.171	2989300.89	1595982.327	3287399.019	2971955.943
spermidine dialdehyde-2	16845618.45	16912139.85	15832739.67	16669965.92	16907694.59	16711882.77	16407228.72	14069705.76	14476969.43	12061847.93	14040344.59	13655687.55
acetylcholine/4-(trimethylammonio)butanoate	154641702.3	138489431.3	122082971.4	148761937.8	157121044.8	141812840.9	123465441.9	132891508.9	129316587	109266395	128365527.4	105166598.7
isoputreanine/putreanine	12060938.75	15132033.59	15502875.84	11637501.81	12025623.62	11644812.21	19166021.18	16080226.23	14237999.44	14673737.54	13331994.94	13130797.94
Glycylproline/L-Prolinylglycine	786899.853	1431070.935	1640336.451	1124601.174	960690.75	956879.892	1404358.017	1371284.946	1445569.932	1550131.002	1075771.413	1136177.277
N-Acetylmethionine	0	0	0	0	0	0	0	0	0	0	0	0
Glycylleucine	3792146.349	4278987.732	4544128.056	3636969.393	3403113.678	2849748.045	4731635.046	4464530.364	5537409.084	8589077.13	3163201.839	3152492.874
gama-L-glutamyl-L-alanine/5-L-Glutamyl-L-alanine-1	91705.11	119879.595	103486.284	84461.373	155420.538	97527.612	20033.76	12497.88	19297.32	1000	29805.54	18556.92
C9H8O3(3)	57533792.72	87145452.8	92951325.55	60959120.05	78733863.98	60605305.97	134449917.4	119005823.2	123332618.9	87813305.47	101520001.9	105847025.6
pseudoecgonine/ecgonine	520215.693	439328.616	545984.454	398936.328	366717.663	385510.887	1196387.286	885667.137	788714.97	1764879.03	582283.209	557094.096
limonene/(+)-alpha-pinene	1278300.834	1083142.911	1217184.018	1088496.141	1088458.014	1076683.179	1220785.482	1106606.898	1630122.759	1029150.9	959772.477	950253.303
(-)-Salsolinol/NN-dimethyldopaminequinone-1	790720.11	798194.925	888958.713	646368.429	700942.902	644706.381	859455.945	870637.725	1802885.007	748136.568	749584.203	699176.445
Xanthurenic acid	0	0	0	0	0	0	0	0	0	0	0	0
L-kynurenine/Formyl-5-hydroxykynurenamine	1520501.01	1104786.996	2019193.044	988350.672	521733.918	553409.436	1566132.504	2216266.557	1750136.1	3779958.525	2465392.47	2074664.691
sphingosine/(2S)-1-hydroxy-3-oxooctadecan-2-aminium	1666095.39	1208672.64	1815750.885	1295154.474	1750295.619	1443453.219	1931514.513	2966805.915	3506605.551	1702049.412	2534281.908	1878486.72
3-oxo-10(R)-hydroxy-octadeca-6E8E12Z-trienoate/3-oxo-10(S)-hydroxy-octadeca-6E8E12Z-trienoate	1934208.582	1659478.683	1817879.448	1648175.745	1514664.111	1606453.245	1531214.028	1552898.316	2321781.051	1288835.331	1485250.068	1431230.838
C18H32O4(3)	3124306.935	2057219.829	2314483.635	2109040.626	2580341.454	2391386.817	2861214.993	1930302.246	2918483.265	2337166.014	1761882.708	2147038.914
C20H28O(5)	6280531.134	4888686.945	6889560.948	5847480.285	5843389.068	6411107.688	6521299.371	6281100.942	5812398.246	5643959.502	5534144.637	6029516.238
C20H28O2(7)	1433033.475	1290377.847	1283731.008	1141139.172	1143498.273	1150592.502	1408188.765	1254345.522	1296439.593	1228414.728	1196136.603	1268841.516
C20H32O6(8)	0	0	0	0	0	0	0	0	0	0	0	0
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside	0	0	0	0	0	0	0	0	0	0	0	0
C27H44O2(5)	813247.287	560779.629	478759.518	673781.442	657173.733	657450.234	354153.669	407020.545	357234.888	330974.292	417737.916	345803.226
C27H46O2(5)	0	0	0	0	0	0	0	0	0	0	0	0
C27H44O3(5)	71147790.26	48861764.31	46589759.88	67406392.91	59567662.57	60251867.51	18196169.89	23793255.46	19857748.55	12641430.27	25096290.1	20188023.74
5-guanidino-2-oxopentanoic acid	2556466.323	3428412.798	3889673.595	3084740.91	2854016.862	2537950.278	2393595.996	1944605.919	2767366.497	12730741.55	2426312.457	2621745.069
phenylacetaldehyde	1060433.502	1811523.306	1928380.791	1274291.481	1728368.022	1131025.776	2711061.081	2466539.79	2720042.139	1665927.408	2282398.725	1969835.562
L-serine	67563112.5	77501519.79	80782604.61	75940035.27	78574058	76668155.3	133309550.4	119688292.6	128551803.6	109319959.6	135346393.5	131678470.7
L-cysteine	0	0	0	0	0	0	0	0	0	0	0	0
NN-dimethylglycine	31909978.5	32558619.61	36994251.22	31661572.87	35009277.34	31271093.25	45274305.39	43161210.5	46561345.96	24379955.49	40192161.82	44490144.76
L-asparagine	75720809.82	86030611.36	77804496.19	84100055.19	83159921.28	78374500.46	62458947.27	56905020.69	49726032.07	24586815.23	52965871.05	46826067.32
L-homocysteine	22538.37	29362.98	1000	17802.369	1000	49873.227	36253.854	22449.45	1000	82488.723	19012.578	17838.756
choline	2440592059	2877756772	3515298425	2456504766	2670545776	2446197662	2351900090	2303661566	2518620761	1397339615	2220768409	2042111022
L-methionine	202224195	277899121.4	365462474.2	228035276.5	239650569	198706859.4	248720628	245436878.9	203802163.6	179711559.7	221709582.6	200184177.6
L-histidine	946565070	1276794492	1243663482	1318892339	1322616448	1283023494	1250607050	1428868637	941389154.4	620790840.5	1087336194	1117219211
L-phenylalanine	1802068146	2077410706	2348749964	1820986441	1935055049	1824278867	4866771285	4205725280	4430178800	5334646200	3507340528	3504503673
Biotin	2172275.988	2177508.54	2354928.78	2417194.287	2309736.312	2349619.485	4735681.212	4182295.812	3086959.617	7632561.648	4058191.206	4393597.776
S-Adenosyl-L-homocysteine	1515709.428	2490161.496	2762247.561	1956865.383	2171866.587	2286603.717	2663071.767	1940549.907	1946521.929	1797397.323	2807471.067	2586027.24
S-adenosyl-L-methionine	1789032.522	3105885.375	3781728.948	2020858.14	2250117.471	2130266.37	2765695.074	2481917.778	1667938.62	7183397.187	2112056.916	2304360.642
Riboflavin	1617646.653	2232457.356	3716416.965	1735248.606	2045774.661	1640087.682	3739609.884	3260035.512	3860119.065	2674865.265	2403191.763	2933884.644
Folate	0	0	0	0	0	0	0	0	0	0	0	0
Coenzyme A	0	0	0	0	0	0	0	0	0	0	0	0
L-threonine	37735341.05	62928536.8	76097008.52	46924512.66	51315569.24	40824289.01	42716711.77	37800690.07	34052988.55	33442042.61	34462231.35	35690682.59
glycine betaine	6363964594	6487852748	7344715155	6389390150	6792797934	6289506683	7049816027	7603358592	7369726947	7269588453	6981869915	6920141872
L-glutamine	1005326731	981951693.8	920510012.3	1072723489	984027210.4	810953627.9	649506511.9	728400278.8	554199638.7	296810692.6	590527496.3	511991497.1
Glycerol	0	0	0	0	0	0	0	0	0	0	0	0
L-tyrosine	406244272.9	621104764.6	644897302.9	441024547.4	559652571.3	423386462.2	929084064.1	822520558.3	860207657.3	614116242.4	709018308.4	723292888.4
L-alanine	110599863	123206729.1	114732670.2	120251290	123952742.9	123247130.1	139102152.8	136170989.2	130667398.4	139599687.6	135409689.2	142944912.1
L-proline	629942183.9	588198774.6	536732420.2	643081481.3	766401020	635154585.7	293767635.1	277679005.3	243912958.4	182010953.5	277053904.2	248735633
adenosine	43672183.08	44634079.14	38479764.99	50870032.1	67696002.01	80410991.33	38380195.59	37726413	55301546.48	35867366.59	81978264.65	60498104.62
2-deoxycytidine	2454993.303	2543123.001	3137379.729	2809866.297	2922629.073	2441535.501	6635194.74	4980825.39	7461373.902	16275888.47	4422630.639	4397556.27
adenine	27221514.95	26068013.85	26500712.35	29396953.35	26110032.53	31987343.73	29977695.89	25173741.11	33554887.77	31225510.25	30341959.86	29662857.06
Guanine	1526238315	1688459746	1641950311	1681089903	1644217132	1519324371	1628314927	1765388917	1721126834	1688876604	1762844912	1532372273
cytosine	14172716.68	14413589.71	18313887.74	16689869.21	16062149.66	15427991.52	37549282.37	28658858.44	39335771.17	82295292.72	24725486.54	23939842.96
thymine/imidazol-4-ylacetate	1520322.771	935111.049	1562836.515	1871414.682	1519197.99	1555509.564	7208157.492	4690842.786	11035781.08	31938213.79	4205379.786	5152766.664
(R)-carnitine	1195946951	1029915748	1125279464	1220965286	1192804102	1173246502	966324886.9	1095298411	989754090.9	465126887.1	1032862305	954964869.1
O-acetylcarnitine	381674264.1	390351561.9	465450246.1	369833969.8	487404582.9	452294457.3	593300077.7	570387858	604105390.9	503853439.2	617438123.3	552243519
propionyl-carnitine	39868783.23	44731047.78	59232287.51	41002195.16	47513079.38	45190440.16	97900491.41	79494719.24	128069941.2	443040966.9	98984759.06	102545820.4
butyryl carnitine	26771824.36	39775125.6	44680704.84	30391732.54	31177079.73	28154016.65	47385939.49	46162034.96	51953737.1	51757289.3	41200734.23	41750941.68
3-Hydroxybutyrylcarnitine	6842089.617	4989999.483	5555330.055	6566290.959	5795235.999	5638006.119	7189565.139	9102135.204	6967518.033	6778163.07	8425593.867	7058351.265
succinyl carnitine	1289574.219	654507.822	1010090.526	1148936.232	1036050.453	1022500.734	1678162.251	1981467.852	1550328.939	2249617.776	1764963.138	1532584.206
tiglyl carnitine	4722270.81	4703664.243	5342905.758	4494213.777	4863767.595	4518549.594	5361735.453	5069746.761	5005856.04	4923689.946	5344743.162	4361581.314
3-hydroxy-isovaleryl carnitine	11604972.47	9595383.627	11159413.18	11370922.33	12220681.61	11439933.93	13482174.38	15412618.83	13623617.53	11963341.7	17006503.32	14604625.57
glutaryl carnitine	2276007.615	1540878.189	1422705.39	3100307.547	2415037.263	2399832.342	981165.504	1296158.667	814368.939	1018310.904	794631.963	795836.748
octenoyl carnitine	3530669.847	2974750.896	3463927.755	3758699.829	3845487.906	3248602.692	2596267.326	2304363.684	2580162.813	2180342.43	2315465.661	2244436.752
octanoyl carnitine/L-Octanoylcarnitine	2075981.874	1653367.968	2281164.861	2194460.256	2349409.482	2163901.377	1398189.735	1455068.07	1429670.958	833689.173	1217480.826	1207497.402
decenoyl carnitine	531121.71	399451.506	552311.841	630257.514	575596.446	568742.907	358842.756	337342.515	315466.203	208240.812	336513.876	277243.731
decanoyl carnitine	1117030.911	793890.216	1188876.222	984356.661	1153730.175	1023551.565	829154.262	717825.264	710923.062	428936.619	700244.1	597596.442
tetradecenoyl carnitine	3077191.077	1821342.228	3241297.656	2787546.615	2888923.092	2675343.642	3491299.902	2967707.292	3195347.604	3198643.842	3182952.648	2715921.231
pendtadenoyl carnitine	1426844.706	753328.611	1348605.372	1309324.32	1276700.301	1449996.489	1397972.001	1616014.614	1457113.458	1470444.141	1533950.604	1486566.543
L-palmitoylcarnitine	32621920.32	24956865.69	36896473.34	35980110	37866989.76	39060597.11	38001729.92	42258408.39	40300445.39	40251647.88	43223567.4	39748566.01
3-hydroxyhexadecenoylcarnitine	1591948.26	505754.718	1549805.208	1430908.509	873981.222	1393002.141	1748558.391	1511839.902	1947809.316	1657682.508	1641295.23	1498451.946
3-hydroxyhexadecanoylcarnitine	364940.841	479311.875	703209.69	356471.874	416233.326	503914.92	873942.6	705791.151	761868.903	433581.645	656655.822	567583.302
heptadecanoyl carnitine	2405701.275	1760696.781	2712386.913	2503392.234	2438481.879	2596267.059	3097531.269	3048223.17	3084226.344	3256620.657	3422636.088	3062602.722
stearoylcarnitine	7461688.605	5601552.039	9026453.199	7977073.794	8705981.229	8807800.986	10107724.16	11220556.28	11055033.85	10629482.05	11658490.06	10191095.52
Tetracosatetraenoyl carnitine	0	0	0	0	0	0	0	0	0	0	0	0
tetradecanoyl carnitine(myristoyl carnitine)	3179101.227	2523952.383	3489275.664	3303317.658	3193516.584	3356148.15	3448360.113	3555607.959	3624186.708	3330892.911	3411801.981	3407633.346
trans-Hexadec-2-enoyl carnitine	5099888.856	3867019.881	5628604.071	4847196.558	4618433.274	5288525.4	5141926.572	5274739.719	5551487.487	4316905.038	5134721.691	5143385.361
alpha-linolenyl carnitine/gamma-linolenyl carnitine	2083747.938	1421616.615	2165889.372	2027178.057	1251352.596	1790602.491	2218959.267	1693040.151	1847975.91	1805595.792	1767532.482	1901386.818
Linoleyl carnitine/Linoelaidyl carnitine	6128854.242	4609110.402	7013657.16	6325982.568	5383263.282	5780483.637	6877997.493	6098143.002	6740098.545	5487567.144	6043232.88	6636298.125
Elaidic carnitine/Vaccenyl carnitine	25925814.82	19699743.18	30348827.79	27139009.06	25280513.85	26600286.1	29694184.92	30154690.41	31480913.3	26790679.1	31246470.52	31568806.36
lauroyl carnitine	1285125.657	1085562.186	1697466.639	1420323.273	1361751.294	1382661.951	1340256.12	1167171.933	1296248.58	993661.794	1151527.875	1135780.884
1-methylpyrrolinium	4991509.095	6977995.713	7569219.24	5600586.681	5502519.84	5053734.147	6526446.573	5364612.192	5400326.118	12098516.36	4622980.17	4483508.526
glycine	37328436.29	41394216.53	49111618.65	38296474.18	45232758.19	41662434.11	39135950.94	41213768.49	48925327.09	31837516.2	37135032.3	43234886
sarcosine	8085268.194	10116973.08	10357815.49	9965699.358	10033048.71	9141050.691	10459118.79	11127995.03	8490090.666	11980114.88	9617825.781	10353013.99
nicotinamide nucleotide	165690.45	155784.105	153291.453	145834.611	165105.366	147835.986	125092.038	135869.904	143847.303	206014.419	146187.702	118275.72
Nicotinamide	36944944.33	31766466.77	40595734.49	37163748.2	34944179.75	42420545.24	44563750.62	43453141.89	47794137.19	45280659.24	57454315.6	61602539.99
NAD+	15963478.34	15036791.71	17471677.94	16208926.33	17151041.9	16039932.2	16783264.2	18168677.36	16975839.51	14541075.62	17973536.68	16924959.39
NADP+	1419909.726	1337626.293	1545001.608	1664079.564	1602385.302	1637446.674	1234157.097	1382550.246	1290322.401	1445487.099	1567010.463	1354829.532
1-methylnicotinamide	24674.082	21414.036	17630.682	12008.355	8894.868	3520.32	8923.572	1000	8174.142	35017.086	4307.436	9640.863
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Chemical formula
2-aminoacrylic acid	C3H5NO2
N-Methylethanolamine phosphate	C3H10NO4P
creatinine	C4H7N3O
creatine	C4H9N3O2
Phosphodimethylethanolamine	C4H12NO4P
5,6-dihydrothymine	C5H8N2O2
2-deoxy-D-ribose	C5H10O4
2-keto-4-methylthiobutyrate	C5H8O3S
L-cysteinylglycine	C5H10N2O3S
choline phosphate	C5H14NO4P
Urocanate	C6H6N2O2
Methylimidazoleacetic acid	C6H8N2O2
4-Imidazolone-5-propanoate	C6H8N2O3
D-Alanyl-D-alanine	C6H12N2O3
citr_L[e]	C6H13N3O3
D-Glucosamine	C6H13NO5
benzoate	C7H6O2
4-trimethylammoniobutanal	C7H15NO
anthranilate	C7H7NO2
N(2)-acetyl-L-ornithine	C7H14N2O3
2-phenylethanamine	C8H11N
dopaminochrome	C8H7NO2
Pyridoxal	C8H9NO3
sn-Glycero-3-phosphocholine	C8H20NO6P
5-amino-1-(5-phospho-D-ribosyl)imidazole	C8H14N3O7P
coumarin	C9H6O2
N6N6N6-Trimethyl-L-lysine	C9H20N2O2
L-Alanyl-L-leucine	C9H18N2O3
3-Hydroxy-N6N6N6-trimethyl-L-lysine	C9H20N2O3
C9H13N5O3(4)	C9H13N5O3
N-methyl-467-trihydroxy-1234-tetrahydroisoquinoline	C10H13NO3
xanthosine	C10H12N4O6
glutathione	C10H17N3O6S
beta-carboline	C11H8N2
N1,N12-diacetylspermidine	C11H23N3O2
lysyl-proline	C11H21N3O3
N-Ribosylnicotinamide	C11H14N2O5
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine	C11H14N2O4S
5-Methylthioadenosine	C11H15N5O3S
N-acetylneuraminic acid	C11H19NO9
NeuNGc	C11H19NO10
thiamine	C12H16N4OS
S-(2-Methylpropanoyl)-dihydrolipoamide	C12H23NO2S2
12S-HHT	C17H28O3
CDP-ethanolamine	C11H20N4O11P2
Acetyl adenylate	C12H16N5O8P
(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate	C13H19N4O12P
beta-1-4-mannose-N-acetylglucosamine	C14H25NO11
CMP-N-trimethyl-2-aminoethylphosphonate	C14H26N4O10P2
CDPcholine	C14H26N4O11P2
gama-glutamylglutathione	C15H24N4O9S
5-S-glutathionyl-dopamine	C18H26N4O8S
GSSG	C20H32N6O12S2
CMP-N-acetyl-beta-neuraminate	C20H31N4O16P
Flavin adenine dinucleotide oxidized	C27H33N9O15P2
13-carboxy-gama-tocopherol	C28H46O4
13'-Hydroxy-alpha-tocotrienol	C29H44O3
bilirubin	C33H36N4O6
C4H9NO2(4)	C4H9NO2
Ureidopropionic acid/Glycyl-glycine	C4H8N2O3
histamine	C5H9N3
acetamidopropanal	C5H9NO2
Ornithine	C5H12N2O2
3-Ureidoisobutyrate/Glycylsarcosine	C5H10N2O3
C6H11NO3(4)	C6H11NO3
(R)-mevalonate	C6H12O4
spermidine dialdehyde-2	C7H13NO2
acetylcholine/4-(trimethylammonio)butanoate	C7H15NO2
isoputreanine/putreanine	C7H16N2O2
Glycylproline/L-Prolinylglycine	C7H12N2O3
N-Acetylmethionine	C7H13NO3S
Glycylleucine	C8H16N2O3
gama-L-glutamyl-L-alanine/5-L-Glutamyl-L-alanine-1	C8H14N2O5
C9H8O3(3)	C9H8O3
pseudoecgonine/ecgonine	C9H15NO3
limonene/(+)-alpha-pinene	C10H16
(-)-Salsolinol/NN-dimethyldopaminequinone-1	C10H13NO2
Xanthurenic acid	C10H7NO4
L-kynurenine/Formyl-5-hydroxykynurenamine	C10H12N2O3
sphingosine/(2S)-1-hydroxy-3-oxooctadecan-2-aminium	C18H37NO2
3-oxo-10(R)-hydroxy-octadeca-6E8E12Z-trienoate/3-oxo-10(S)-hydroxy-octadeca-6E8E12Z-trienoate	C18H28O4
C18H32O4(3)	C18H32O4
C20H28O(5)	C20H28O
C20H28O2(7)	C20H28O2
C20H32O6(8)	C20H32O6
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside	C16H21NO9
C27H44O2(5)	C27H44O2
C27H46O2(5)	C27H46O2
C27H44O3(5)	C27H44O3
5-guanidino-2-oxopentanoic acid	C6H11N3O3
phenylacetaldehyde	C8H8O
L-serine	C3H7NO3
L-cysteine	C3H7NO2S
NN-dimethylglycine	C4H9NO2
L-asparagine	C4H8N2O3
L-homocysteine	C4H9NO2S
choline	C5H13NO
L-methionine	C5H11NO2S
L-histidine	C6H9N3O2
L-phenylalanine	C9H11NO2
Biotin	C10H16N2O3S
S-Adenosyl-L-homocysteine	C14H20N6O5S
S-adenosyl-L-methionine	C15H22N6O5S
Riboflavin	C17H20N4O6
Folate	C19H19N7O6
Coenzyme A	C21H36N7O16P3S
L-threonine	C4H9NO3
glycine betaine	C5H11NO2
L-glutamine	C5H10N2O3
Glycerol	C3H8O3
L-tyrosine	C9H11NO3
L-alanine	C3H7NO2
L-proline	C5H9NO2
adenosine	C10H13N5O4
2-deoxycytidine	C9H13N3O4
adenine	C5H5N5
Guanine	C5H5N5O
cytosine	C4H5N3O
thymine/imidazol-4-ylacetate	C5H6N2O2
(R)-carnitine	C7H15NO3
O-acetylcarnitine	C9H17NO4
propionyl-carnitine	C10H19NO4
butyryl carnitine	C11H21NO4
3-Hydroxybutyrylcarnitine	C11H21NO5
succinyl carnitine	C11H19NO6
tiglyl carnitine	C12H21NO4
3-hydroxy-isovaleryl carnitine	C12H23NO5
glutaryl carnitine	C12H21NO6
octenoyl carnitine	C15H27NO4
octanoyl carnitine/L-Octanoylcarnitine	C15H29NO4
decenoyl carnitine	C17H31NO4
decanoyl carnitine	C17H33NO4
tetradecenoyl carnitine	C21H39NO4
pendtadenoyl carnitine	C22H43NO4
L-palmitoylcarnitine	C23H45NO4
3-hydroxyhexadecenoylcarnitine	C23H43NO5
3-hydroxyhexadecanoylcarnitine	C23H45NO5
heptadecanoyl carnitine	C24H47NO4
stearoylcarnitine	C25H49NO4
Tetracosatetraenoyl carnitine	C31H53NO4
tetradecanoyl carnitine(myristoyl carnitine)	C21H41NO4
trans-Hexadec-2-enoyl carnitine	C23H43NO4
alpha-linolenyl carnitine/gamma-linolenyl carnitine	C25H43NO4
Linoleyl carnitine/Linoelaidyl carnitine	C25H45NO4
Elaidic carnitine/Vaccenyl carnitine	C25H47NO4
lauroyl carnitine	C19H37NO4
1-methylpyrrolinium	C5H9N
glycine	C2H5NO2
sarcosine	C3H7NO2
nicotinamide nucleotide	C11H15N2O8P
Nicotinamide	C6H6N2O
NAD+	C21H27N7O14P2
NADP+	C21H28N7O17P3
1-methylnicotinamide	C7H8N2O
METABOLITES_END
#END