butyryl-CoA (CHEBI:15517)

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CHEBI:15517 - butyryl-CoA

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ChEBI ID	CHEBI:15517
ChEBI Name	butyryl-CoA
Stars
Definition	A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid.
Secondary ChEBI IDs	CHEBI:3235, CHEBI:13926, CHEBI:22953, CHEBI:22973
Last Modified	27 January 2016
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C25H42N7O17P3S
Net Charge	0
Average Mass	837.632
Monoisotopic Mass	837.15707
SMILES	CCCC(=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/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
InChIKey	CRFNGMNYKDXRTN-CITAKDKDSA-N

Species of Metabolite	Component	Source	Comments
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). Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.

ChEBI Ontology

Outgoing Relation(s)
	butyryl-CoA (CHEBI:15517) has functional parent butyric acid (CHEBI:30772)
	butyryl-CoA (CHEBI:15517) has functional parent coenzyme A (CHEBI:15346)
	butyryl-CoA (CHEBI:15517) has role Escherichia coli metabolite (CHEBI:76971)
	butyryl-CoA (CHEBI:15517) has role mouse metabolite (CHEBI:75771)
	butyryl-CoA (CHEBI:15517) is a butanoyl-CoAs (CHEBI:22954)
	butyryl-CoA (CHEBI:15517) is conjugate acid of butyryl-CoA(4−) (CHEBI:57371)
Incoming Relation(s)
	(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA (CHEBI:15449) has functional parent butyryl-CoA (CHEBI:15517)
	(3S)-3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:15454) has functional parent butyryl-CoA (CHEBI:15517)
	2-methylacetoacetyl-CoA (CHEBI:15476) has functional parent butyryl-CoA (CHEBI:15517)
	3-aminobutyryl-CoA (CHEBI:28317) has functional parent butyryl-CoA (CHEBI:15517)
	3-hydroxybutanoyl-CoA (CHEBI:37050) has functional parent butyryl-CoA (CHEBI:15517)
	3-hydroxyisovaleryl-CoA (CHEBI:28291) has functional parent butyryl-CoA (CHEBI:15517)
	4-acetamidobutanoyl-CoA (CHEBI:28684) has functional parent butyryl-CoA (CHEBI:15517)
	4-aminobutanoyl-CoA (CHEBI:15496) has functional parent butyryl-CoA (CHEBI:15517)
	acetoacetyl-CoA (CHEBI:15345) has functional parent butyryl-CoA (CHEBI:15517)
	isovaleryl-CoA (CHEBI:15487) has functional parent butyryl-CoA (CHEBI:15517)
	butyryl-CoA(4−) (CHEBI:57371) is conjugate base of butyryl-CoA (CHEBI:15517)

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

Synonyms	Source
Butanoyl-CoA	KEGG COMPOUND
butanoyl-coenzyme A	ChEBI
Butyryl-coenzyme A	ChemIDplus
Butyryl-coa	ChemIDplus
Coenzyme A, S-butanoate	ChemIDplus
Butyryl-CoA	UM-BBD

Manual Xrefs	Databases
C00136	KEGG COMPOUND
c0023	UM-BBD
HMDB0001088	HMDB
BCO	PDBeChem

Registry Numbers	Sources
Reaxys:78263	Reaxys
CAS:2140-48-9	ChemIDplus

Citations