methacrylyl-CoA (CHEBI:27754)

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CHEBI:27754 - methacrylyl-CoA

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ChEBI ID	CHEBI:27754
ChEBI Name	methacrylyl-CoA
Stars
Definition	An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid.
Secondary ChEBI IDs	CHEBI:1208, CHEBI:19706
Last Modified	27 January 2016
Downloads	Molfile

Formula	C25H40N7O17P3S
Net Charge	0
Average Mass	835.616
Monoisotopic Mass	835.14142
SMILES	C=C(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/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
InChIKey	NPALUEYCDZWBOV-NDZSKPAWSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	-	DOI (10.1038/nbt.2488)
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:	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

ChEBI Ontology

Outgoing Relation(s)
	methacrylyl-CoA (CHEBI:27754) has functional parent coenzyme A (CHEBI:15346)
	methacrylyl-CoA (CHEBI:27754) has functional parent methacrylic acid (CHEBI:25219)
	methacrylyl-CoA (CHEBI:27754) has role human metabolite (CHEBI:77746)
	methacrylyl-CoA (CHEBI:27754) has role mouse metabolite (CHEBI:75771)
	methacrylyl-CoA (CHEBI:27754) is a acyl-CoA (CHEBI:17984)
	methacrylyl-CoA (CHEBI:27754) is conjugate acid of methacrylyl-CoA(4−) (CHEBI:62500)
Incoming Relation(s)
Incoming Relation(s)	methacrylyl-CoA(4−) (CHEBI:62500) is conjugate base of methacrylyl-CoA (CHEBI:27754)

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

Synonyms	Source
2-Methylprop-2-enoyl-CoA	KEGG COMPOUND
Methacrylyl-CoA	KEGG COMPOUND
Methylacrylyl-CoA	KEGG COMPOUND
Methacrylyl-coenzyme A	ChemIDplus
S-methacryloyl-coenzyme-A	ChEBI
S-methacryloyl-CoA	ChEBI

Manual Xrefs	Databases
C03460	KEGG COMPOUND
METHACRYLYL-COA	MetaCyc
DB01675	DrugBank
2MC	PDBeChem

Registry Numbers	Sources
Reaxys:78213	Reaxys
CAS:6008-91-9	ChemIDplus

Citations