3-oxohexanoyl-CoA (CHEBI:27648)

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CHEBI:27648 - 3-oxohexanoyl-CoA

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ChEBI ID	CHEBI:27648
ChEBI Name	3-oxohexanoyl-CoA
Stars
Definition	An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid.
Secondary ChEBI IDs	CHEBI:1641, CHEBI:20172
Last Modified	27 January 2016
Downloads	Molfile

Formula	C27H44N7O18P3S
Net Charge	0
Average Mass	879.669
Monoisotopic Mass	879.16764
SMILES	CCCC(=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/C27H44N7O18P3S/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/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1
InChIKey	NFOYYXQAVVYWKV-HDRQGHTBSA-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)
	3-oxohexanoyl-CoA (CHEBI:27648) has functional parent 3-oxohexanoic acid (CHEBI:28422)
	3-oxohexanoyl-CoA (CHEBI:27648) has functional parent hexanoyl-CoA (CHEBI:27540)
	3-oxohexanoyl-CoA (CHEBI:27648) has role Escherichia coli metabolite (CHEBI:76971)
	3-oxohexanoyl-CoA (CHEBI:27648) has role human metabolite (CHEBI:77746)
	3-oxohexanoyl-CoA (CHEBI:27648) has role mouse metabolite (CHEBI:75771)
	3-oxohexanoyl-CoA (CHEBI:27648) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
	3-oxohexanoyl-CoA (CHEBI:27648) is conjugate acid of 3-oxohexanoyl-CoA(4−) (CHEBI:62418)
Incoming Relation(s)
Incoming Relation(s)	3-oxohexanoyl-CoA(4−) (CHEBI:62418) is conjugate base of 3-oxohexanoyl-CoA (CHEBI:27648)

IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}

Synonyms	Source
3-Oxohexanoyl-CoA	KEGG COMPOUND
3-Ketohexanoyl-coenzyme A	ChemIDplus
Coenzyme A, S-(3-oxohexanoate)	ChemIDplus
3-Ketohexanoyl-CoA	KEGG COMPOUND
3-oxohexanoyl-coenzyme A	ChEBI
adenosine 3'-phosphoric acid 5'-[diphosphoric acid P²-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester	ChEBI

Manual Xrefs	Databases
C05269	KEGG COMPOUND
HMDB0003943	HMDB

Registry Numbers	Sources
CAS:19774-86-8	KEGG COMPOUND
CAS:19774-86-8	ChemIDplus

Citations