(S)-2-methylbutanoyl-CoA (CHEBI:90222)

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CHEBI:90222 - (S)-2-methylbutanoyl-CoA

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ChEBI ID	CHEBI:90222
ChEBI Name	(S)-2-methylbutanoyl-CoA
Stars
ASCII Name	(S)-2-methylbutanoyl-CoA
Definition	A (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylbutanoic acid.
Secondary ChEBI ID	CHEBI:80225
Last Modified	27 January 2016
Submitter	Steve
Downloads	Molfile

Formula	C26H44N7O17P3S
Net Charge	0
Average Mass	851.659
Monoisotopic Mass	851.17272
SMILES	CC[C@H](C)C(=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/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,15+,18+,19+,20-,24+/m0/s1
InChIKey	LYNVNYDEQMMNMZ-JRQZLUQRSA-N

Species of Metabolite	Component	Source	Comments
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 Role:	mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

ChEBI Ontology

Outgoing Relation(s)
	(S)-2-methylbutanoyl-CoA (CHEBI:90222) has functional parent (S)-2-methylbutyric acid (CHEBI:38655)
	(S)-2-methylbutanoyl-CoA (CHEBI:90222) has role mouse metabolite (CHEBI:75771)
	(S)-2-methylbutanoyl-CoA (CHEBI:90222) is a (2S)-2-methylacyl-CoA (CHEBI:15451)
	(S)-2-methylbutanoyl-CoA (CHEBI:90222) is a 2-methylbutanoyl-CoA (CHEBI:15477)
	(S)-2-methylbutanoyl-CoA (CHEBI:90222) is conjugate acid of (S)-2-methylbutanoyl-CoA(4−) (CHEBI:88166)
Incoming Relation(s)
Incoming Relation(s)	(S)-2-methylbutanoyl-CoA(4−) (CHEBI:88166) is conjugate base of (S)-2-methylbutanoyl-CoA (CHEBI:90222)

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

Synonyms	Source
(S)-2-methylbutyryl-CoA	ChEBI
(S)-2-methylbutanoyl-coenzyme A	ChEBI
(S)-2-methylbutyryl-coenzyme A	ChEBI

Manual Xrefs	Databases
C15980	KEGG COMPOUND

Registry Numbers	Sources
Reaxys:19754696	Reaxys