4-methylpentanoyl-CoA (CHEBI:131951)

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CHEBI:131951 - 4-methylpentanoyl-CoA

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ChEBI ID	CHEBI:131951
ChEBI Name	4-methylpentanoyl-CoA
Stars
Definition	A methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid.
Last Modified	18 May 2016
Submitter	Steve
Downloads	Molfile

Formula	C27H46N7O17P3S
Net Charge	0
Average Mass	865.686
Monoisotopic Mass	865.18837
SMILES	CC(C)CCC(=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/C27H46N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
InChIKey	GESPQCUXDWNNGU-HDRQGHTBSA-N

Species of Metabolite	Component	Source	Comments
Peptoclostridium difficile (ncbitaxon:1496)	-	PubMed (16957230)

Roles Classification

acyl donor Any donor that can transfer acyl groups between molecular entities.

ChEBI Ontology

Outgoing Relation(s)
	4-methylpentanoyl-CoA (CHEBI:131951) has functional parent isocaproic acid (CHEBI:74903)
	4-methylpentanoyl-CoA (CHEBI:131951) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
	4-methylpentanoyl-CoA (CHEBI:131951) is a short-chain fatty acyl-CoA (CHEBI:61905)
	4-methylpentanoyl-CoA (CHEBI:131951) is conjugate acid of 4-methylpentanoyl-CoA(4−) (CHEBI:131445)
Incoming Relation(s)
Incoming Relation(s)	4-methylpentanoyl-CoA(4−) (CHEBI:131445) is conjugate base of 4-methylpentanoyl-CoA (CHEBI:131951)

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

Synonyms	Source
isocaproyl-CoA	ChEBI
isocaproyl-coenzyme A	ChEBI
isohexanoyl-coenzyme A	ChEBI
4-methylpentanoyl-coenzyme A	ChEBI
isohexanoyl-CoA	ChEBI

Manual Xrefs	Databases
CPD-17494	MetaCyc

Registry Numbers	Sources
Reaxys:10324490	Reaxys

Citations