CHEBI:62617 - (S)-3-hydroxyoctanoyl-CoA(4−)

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ChEBI Name (S)-3-hydroxyoctanoyl-CoA(4−)
ChEBI ID CHEBI:62617
ChEBI ASCII Name (S)-3-hydroxyoctanoyl-CoA(4-)
Definition An (S)-3-hydroxyacyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Eugeni Belda
Supplier Information
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Formula C29H46N7O18P3S
Net Charge -4
Average Mass 905.69800
Monoisotopic Mass 905.183
InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18+,22+,23+,24-,28+/m0/s1
InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-J
SMILES CCCCC[C@H](O)CC(=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-hydroxyoctanoyl-CoA(4−) (CHEBI:62617) is a (S)-3-hydroxyacyl-CoA(4−) (CHEBI:57318)
(S)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:62617) is a 3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040)
(S)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:62617) is conjugate base of (S)-3-hydroxyoctanoyl-CoA (CHEBI:28632)
Incoming (S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) is conjugate acid of (S)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:62617)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms Sources
(3S)-hydroxyoctanoyl-CoA UniProt
(S)-3-hydroxycapryloyl-CoA(4−) SUBMITTER
Last Modified
21 March 2017