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

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

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ChEBI ID	CHEBI:62617
ChEBI Name	(S)-3-hydroxyoctanoyl-CoA(4−)
Stars
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.
Last Modified	21 March 2017
Submitter	Eugeni Belda
Downloads	Molfile

Formula	C29H46N7O18P3S
Net Charge	-4
Average Mass	905.707
Monoisotopic Mass	905.18548
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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
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

ChEBI Ontology

Outgoing Relation(s)
	(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 Relation(s)
	(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}

Synonym	Source
(S)-3-hydroxycapryloyl-CoA(4−)	SUBMITTER

UniProt Name	Source
(3S)-hydroxyoctanoyl-CoA	UniProt