(S)-3-hydroxyhexanoyl-CoA (CHEBI:28276)

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CHEBI:28276 - (S)-3-hydroxyhexanoyl-CoA

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ChEBI ID	CHEBI:28276
ChEBI Name	(S)-3-hydroxyhexanoyl-CoA
Stars
ASCII Name	(S)-3-hydroxyhexanoyl-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-hydroxyhexanoyl-CoA.
Secondary ChEBI IDs	CHEBI:419, CHEBI:18780
Last Modified	27 January 2016
Downloads	Molfile

Formula	C27H46N7O18P3S
Net Charge	0
Average Mass	881.685
Monoisotopic Mass	881.18329
SMILES	CCC[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/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1
InChIKey	VAAHKRMGOFIORX-IKTBLOROSA-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:	Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli. 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).

ChEBI Ontology

Outgoing Relation(s)
	(S)-3-hydroxyhexanoyl-CoA (CHEBI:28276) has functional parent (S)-3-hydroxyhexanoic acid (CHEBI:37049)
	(S)-3-hydroxyhexanoyl-CoA (CHEBI:28276) has functional parent coenzyme A (CHEBI:15346)
	(S)-3-hydroxyhexanoyl-CoA (CHEBI:28276) has role Escherichia coli metabolite (CHEBI:76971)
	(S)-3-hydroxyhexanoyl-CoA (CHEBI:28276) has role human metabolite (CHEBI:77746)
	(S)-3-hydroxyhexanoyl-CoA (CHEBI:28276) has role mouse metabolite (CHEBI:75771)
	(S)-3-hydroxyhexanoyl-CoA (CHEBI:28276) is a hydroxy fatty acyl-CoA (CHEBI:61902)
	(S)-3-hydroxyhexanoyl-CoA (CHEBI:28276) is conjugate acid of (S)-3-hydroxyhexanoyl-CoA(4−) (CHEBI:62075)
Incoming Relation(s)
Incoming Relation(s)	(S)-3-hydroxyhexanoyl-CoA(4−) (CHEBI:62075) is conjugate base of (S)-3-hydroxyhexanoyl-CoA (CHEBI:28276)

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

Synonyms	Source
(S)-Hydroxyhexanoyl-CoA	KEGG COMPOUND
(S)-3-Hydroxyhexanoyl-CoA	KEGG COMPOUND
3-hydroxyhexanoyl-coenzyme A	ChEBI
(S)-3-hydroxycaproyl-coenzyme A	ChEBI
(S)-3-hydroxycaproyl-CoA	ChEBI

Manual Xrefs	Databases
C05268	KEGG COMPOUND
LMFA07050017	LIPID MAPS