(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632)

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CHEBI:28632 - (S)-3-hydroxyoctanoyl-CoA

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ChEBI ID	CHEBI:28632
ChEBI Name	(S)-3-hydroxyoctanoyl-CoA
Stars
ASCII Name	(S)-3-hydroxyoctanoyl-CoA
Definition	A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid.
Secondary ChEBI IDs	CHEBI:395, CHEBI:420, CHEBI:18750, CHEBI:18781, CHEBI:27800
Last Modified	27 January 2016
Downloads	Molfile

Formula	C29H50N7O18P3S
Net Charge	0
Average Mass	909.739
Monoisotopic Mass	909.21459
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)/t17-,18+,22+,23+,24-,28+/m0/s1
InChIKey	ATVGTMKWKDUCMS-OTOYJEMWSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	-	DOI (10.1038/nbt.2488)
Escherichia coli (ncbitaxon:562)	-	PubMed (21988831)
Mus musculus (ncbitaxon:10090)	-	PubMed (19425150)	Source: BioModels - MODEL1507180067

Roles Classification

Chemical Role:	acyl donor Any donor that can transfer acyl groups between molecular entities.
Biological Roles:	mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.

ChEBI Ontology

Outgoing Relation(s)
	(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has functional parent (S)-3-hydroxyoctanoic acid (CHEBI:37100)
	(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has functional parent octanoyl-CoA (CHEBI:15533)
	(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has role Escherichia coli metabolite (CHEBI:76971)
	(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has role human metabolite (CHEBI:77746)
	(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has role mouse metabolite (CHEBI:75771)
	(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) is a (S)-3-hydroxyacyl-CoA (CHEBI:15455)
	(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
	(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) is conjugate acid of (S)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:62617)
Incoming Relation(s)
Incoming Relation(s)	(S)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:62617) is conjugate base of (S)-3-hydroxyoctanoyl-CoA (CHEBI:28632)

IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

Synonyms	Source
(S)-3-Hydroxycapryloyl-CoA	KEGG COMPOUND
(S)-Hydroxyoctanoyl-CoA	KEGG COMPOUND
(S)-3-Hydroxyoctanoyl-CoA	KEGG COMPOUND
(S)-3-hydroxyoctanoyl-coenzyme A	ChEBI
(S)-3-hydroxycapryloyl-coenzyme A	ChEBI

Manual Xrefs	Databases
C05266	KEGG COMPOUND
LMFA07050015	LIPID MAPS
HMDB0003940	HMDB