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(2S)-2-methylbutanoyl-CoA

PropertiesImage
MNX_IDMNXM1364163 Image of MNXM1364163
referencechebi:88166
formulaC26H40N7O17P3S
global charge-4
mol weight847.627
InChIKeyLYNVNYDEQMMNMZ-JRQZLUQRSA-J
InChIInChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,15+,18+,19+,20-,24+/m0/s1
SMILESCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,15+,18+,19+,20-,24+/m0/s1 Image of MNXM1364163
SMILES (mnx)[CH3:1][CH2:5][C@H:14]([CH3:2])[C:25](=[O:38])[S:54][CH2:9][CH2:8][N:28]=[C:16]([CH2:6][CH2:7][N:29]=[C:23]([C@@H:20]([C:26]([CH3:3])([CH3:4])[CH2:11][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:10][C@@H:15]1[C@@H:19]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:35])[C@H:24]([N:33]2[CH:13]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:12][N:31]=[C:22]32)[O:48]1)[OH:36])[OH:37])[OH:34]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)62
in models (compartimentalized) 23
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:88166
chebi:88166
LYNVNYDEQMMNMZ-JRQZLUQRSA-J 		(2S)-2-methylbutanoyl-CoA
(S)-2-methylbutanoyl-CoA(4-)
(S)-2-methylbutanoyl-coenzyme A(4-)
(S)-2-methylbutyryl-CoA(4-)
(S)-2-methylbutyryl-coenzyme A(4-)

metacyc.compound:2-METHYL-BUTYRYL-COA
metacycM:2-METHYL-BUTYRYL-COA
LYNVNYDEQMMNMZ-JRQZLUQRSA-J 		(2S)-2-methylbutanoyl-CoA
(2S)-2-methyl-butyryl-CoA
(2S)-2-methylbutyryl-CoA
(2S)-alpha-methylbutanoyl-CoA
(2S)-alpha-methylbutyryl-CoA

SLM:000501067
slm:000501067
LYNVNYDEQMMNMZ-JRQZLUQRSA-J 		(2S)-methylbutanoyl-CoA

seed.compound:cpd19174
seedM:cpd19174
sabiork.compound:26656
sabiorkM:26656
kegg.compound:C15980
keggC:C15980
LYNVNYDEQMMNMZ-JRQZLUQRSA-J
LYNVNYDEQMMNMZ-JRQZLUQRSA-N 		(S)-2-Methylbutanoyl-CoA

CHEBI:90222
chebi:90222
LYNVNYDEQMMNMZ-JRQZLUQRSA-N 		(S)-2-methylbutanoyl-CoA
(S)-2-methylbutanoyl-coenzyme A
(S)-2-methylbutyryl-CoA
(S)-2-methylbutyryl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

bigg.metabolite:2mbcoa
biggM:2mbcoa
LYNVNYDEQMMNMZ-XGXNYEOVSA-J 		2-Methylbutanoyl-CoA

sabiork.compound:2221
sabiorkM:2221
kegg.compound:C01033
keggC:C01033
LYNVNYDEQMMNMZ-XGXNYEOVSA-N 		2-Methylbutanoyl-CoA
2-Methylbutyryl-CoA
hmdb:HMDB0001041
LYNVNYDEQMMNMZ-JRQZLUQRSA-N 		2-Methylbutyryl-CoA
(S)-2-Methylbutanoyl-coenzyme A
(S)-2-Methylbutyryl-CoA
(S)-2-Methylbutyryl-coenzyme A
2-Methylbutyryl CoA
2-Methylbutyryl-coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2S)-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
alpha-Methylbutyryl CoA
alpha-Methylbutyryl coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2S)-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd00760
seedM:cpd00760
LYNVNYDEQMMNMZ-XGXNYEOVSA-J 		2-Methylbutyryl-CoA
2-Methylbutanoyl-CoA
2-methylbutanoyl-CoA
2-methylbutyryl-CoA
2mbcoa
M_2_Methyl_butyryl_CoA
S-2-methyl-butyryl-CoA
alpha-methylbutanoyl-CoA
alpha-methylbutyryl-CoA

SLM:000389759
slm:000389759
LYNVNYDEQMMNMZ-XGXNYEOVSA-J 		2-methylbutanoyl-CoA

vmhM:2mbcoa
vmhmetabolite:2mbcoa
LYNVNYDEQMMNMZ-XGXNYEOVSA-J 		2-methylbutanoyl-CoA(4-)
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2S)-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propo

CHEBI:15477
chebi:15477
LYNVNYDEQMMNMZ-XGXNYEOVSA-N 		2-methylbutanoyl-CoA
2-Methylbutanoyl-CoA
2-Methylbutyryl-CoA
2-methylbutanoyl-coenzyme A
2-methylbutyryl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
S-(2-methylbutanoyl)-CoA

metacyc.compound:CPD-26629
metacycM:CPD-26629
LYNVNYDEQMMNMZ-XGXNYEOVSA-J 		2-methylbutanoyl-CoA
2-methyl-butyryl-CoA
2-methylbutyryl-CoA
alpha-methylbutanoyl-CoA
alpha-methylbutyryl-CoA

CHEBI:57336
chebi:57336
LYNVNYDEQMMNMZ-XGXNYEOVSA-J 		2-methylbutanoyl-CoA
2-methylbutanoyl-CoA tetraanion
2-methylbutanoyl-CoA(4-)
2-methylbutanoyl-coenzyme A(4-)
2-methylbutyryl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}

lipidmaps:LMFA07050190
lipidmapsM:LMFA07050190
LYNVNYDEQMMNMZ-XGXNYEOVSA-N 		2-methylbutanoyl-CoA
2-methylbutanoyl-coenzyme A
2-methylbutyryl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
CoA 5:0
S-(2-methylbutanoyl)-CoA

hmdb:HMDB0002021
hmdb:HMDB0002191
hmdb:HMDB0002253
hmdb:HMDB0060317
hmdb:HMDB01041
hmdb:HMDB02021
hmdb:HMDB02191
hmdb:HMDB02253
hmdb:HMDB60317
chebi:11616
chebi:1201
chebi:19693
chebi:80225
biggM:M_2mbcoa
keggC:M_C01033
keggC:M_C15980
seedM:M_cpd00760
seedM:M_cpd19174
vmhM:M_2mbcoa 		secondary/obsolete/fantasy identifier