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(S)-3-hydroxyisobutanoyl-CoA

PropertiesImage
MNX_IDMNXM1364136 Image of MNXM1364136
referencechebi:62611
formulaC25H38N7O18P3S
global charge-4
mol weight849.599
InChIKeyWWEOGFZEFHPUAM-UQCJFRAESA-J
InChIInChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,17+,18+,19-,23+/m0/s1
SMILESC[C@@H](CO)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/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1 Image of MNXM1364136
SMILES (mnx)[CH3:1][C@@H:13]([CH2:8][OH:33])[C:24](=[O:38])[S:54][CH2:7][CH2:6][N:27]=[C:15]([CH2:4][CH2:5][N:28]=[C:22]([C@@H:19]([C:25]([CH3:2])([CH3:3])[CH2:10][O:47][P:53]([OH:44])(=[O:45])[O:50][P:52]([OH:42])(=[O:43])[O:46][CH2:9][C@@H:14]1[C@@H:18]([O:49][P:51]([OH:39])([OH:40])=[O:41])[C@@H:17]([OH:35])[C@H:23]([N:32]2[CH:12]=[N:31][C:16]3=[C:20]([NH2:26])[N:29]=[CH:11][N:30]=[C:21]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)3
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62611
chebi:62611
WWEOGFZEFHPUAM-UQCJFRAESA-J 		(S)-3-hydroxyisobutanoyl-CoA
(S)-3-hydroxy-2-methylpropanoyl-coenzyme A(4-)
(S)-3-hydroxyisobutanoyl-CoA(4-)
(S)-3-hydroxyisobutyryl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

seed.compound:cpd23280
seedM:cpd23280
WWEOGFZEFHPUAM-UQCJFRAESA-J 		(S)-3-Hydroxy-2-methylpropionyl-CoA
(S)-3-hydroxy-2-methylpropanoyl-CoA
(S)-3-hydroxy-isobutanoyl-CoA
(S)-3-hydroxy-isobutyryl-CoA
(S)-3-hydroxy-isobutyryl-coenzyme A
(S)-beta-hydroxy-isobutyryl-CoA

bigg.metabolite:3hibutcoa
biggM:3hibutcoa
sabiork.compound:2846
sabiorkM:2846
WWEOGFZEFHPUAM-UQCJFRAESA-J
WWEOGFZEFHPUAM-UQCJFRAESA-N 		(S)-3-Hydroxyisobutyryl-CoA

kegg.compound:C06000
keggC:C06000
WWEOGFZEFHPUAM-UQCJFRAESA-N 		(S)-3-Hydroxyisobutyryl-CoA
(S)-3-Hydroxy-2-methylpropanoyl-CoA
(S)-3-Hydroxyisobutanoyl-CoA

vmhM:3hibutcoa
vmhmetabolite:3hibutcoa
WWEOGFZEFHPUAM-UQCJFRAESA-J 		(S)-3-Hydroxyisobutyryl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

metacyc.compound:CPD-12173
metacycM:CPD-12173
WWEOGFZEFHPUAM-UQCJFRAESA-J 		(S)-3-hydroxy-isobutanoyl-CoA
(S)-3-Hydroxy-2-methylpropionyl-CoA
(S)-3-hydroxy-2-methylpropanoyl-CoA
(S)-3-hydroxy-isobutyryl-CoA
(S)-3-hydroxy-isobutyryl-coenzyme A
(S)-beta-hydroxy-isobutyryl-CoA

reactome:R-ALL-71847
reactomeM:R-ALL-71847
CHEBI:28259
chebi:28259
WWEOGFZEFHPUAM-UQCJFRAESA-N 		(S)-3-hydroxyisobutyryl-CoA
(S)-3-Hydroxyisobutyryl-CoA
(S)-3-hydroxy-2-methylpropanoyl-coenzyme A
(S)-3-hydroxy-2-methylpropionyl-coenzyme A
(S)-3-hydroxyisobutanoyl-CoA
(S)-3-hydroxyisobutanoyl-coenzyme A
(S)-3-hydroxyisobutyryl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050157
lipidmapsM:LMFA07050157
WWEOGFZEFHPUAM-UQCJFRAESA-N 		(S)-3-hydroxyisobutyryl-CoA
(S)-3-hydroxy-2-methylpropanoyl-coenzyme A
(S)-3-hydroxy-2-methylpropionyl-coenzyme A
(S)-3-hydroxyisobutanoyl-CoA
(S)-3-hydroxyisobutanoyl-coenzyme A
(S)-3-hydroxyisobutyryl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 4:0
O

chebi:18753
chebi:399
biggM:M_3hibutcoa
keggC:M_C06000
seedM:M_cpd23280
vmhM:M_3hibutcoa 		secondary/obsolete/fantasy identifier