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isobutyryl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_15479

A short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A.

Term info

Label

isobutyryl-CoA

Synonyms
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
  • Isobutyryl-CoA
database cross reference
Subsets

3_STAR

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

charge

0

formula

C25H42N7O17P3S

has alternative id

CHEBI:11629, CHEBI:41634, CHEBI:19712, CHEBI:1214, CHEBI:12754

has obo namespace

chebi_ontology

has related synonym

isobutanoyl-CoA, 2-Methylpropionyl-CoA, 2-methylpropionyl-CoA, 2-Methylpropanoyl-CoA

id

CHEBI:15479

inchi

InChI=1S/C25H42N7O17P3S/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/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(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

AEWHYWSPVRZHCT-NDZSKPAWSA-N

mass

837.62524

monoisotopicmass

837.15708

smiles

CC(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]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12