CHEBI:62611 - (S)-3-hydroxyisobutyryl-CoA(4−)

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ChEBI Name (S)-3-hydroxyisobutyryl-CoA(4−)
ChEBI ID CHEBI:62611
ChEBI ASCII Name (S)-3-hydroxyisobutyryl-CoA(4-)
Definition An acyl-CoA(−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Eugeni Belda
Supplier Information ZINC000004096059
Download Molfile XML SDF
Formula C25H38N7O18P3S
Net Charge -4
Average Mass 849.59200
Monoisotopic Mass 849.12288
InChI InChI=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
InChIKey WWEOGFZEFHPUAM-UQCJFRAESA-J
SMILES C[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]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
ChEBI Ontology
Outgoing (S)-3-hydroxyisobutyryl-CoA(4−) (CHEBI:62611) is a acyl-CoA(4−) (CHEBI:58342)
(S)-3-hydroxyisobutyryl-CoA(4−) (CHEBI:62611) is conjugate base of (S)-3-hydroxyisobutyryl-CoA (CHEBI:28259)
Incoming (S)-3-hydroxyisobutyryl-CoA (CHEBI:28259) is conjugate acid of (S)-3-hydroxyisobutyryl-CoA(4−) (CHEBI:62611)
IUPAC Name
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}
Synonyms Sources
(S)-3-hydroxy-2-methylpropanoyl-coenzyme A(4−) SUBMITTER
(S)-3-hydroxyisobutanoyl-CoA UniProt
(S)-3-hydroxyisobutanoyl-CoA(4−) SUBMITTER
Manual Xref Database
CPD-12173 MetaCyc
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Last Modified
17 August 2017