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

ChEBI IDCHEBI:62611
ChEBI Name(S)-3-hydroxyisobutyryl-CoA(4−)
Stars
ASCII Name(S)-3-hydroxyisobutyryl-CoA(4-)
DefinitionAn acyl-CoA(−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3.
Last Modified17 August 2017
SubmitterEugeni Belda
DownloadsMolfile
FormulaC25H38N7O18P3S
Net Charge-4
Average Mass849.599
Monoisotopic Mass849.12288
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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
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
InChIKeyWWEOGFZEFHPUAM-UQCJFRAESA-J
ChEBI Ontology
Outgoing Relation(s)
(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 Relation(s)
(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  Source
(S)-3-hydroxy-2-methylpropanoyl-coenzyme A(4−)SUBMITTER
(S)-3-hydroxyisobutanoyl-CoA(4−)SUBMITTER
UniProt Name  Source
(S)-3-hydroxyisobutanoyl-CoAUniProt
Manual XrefsDatabases
CPD-12173MetaCyc