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isobutyryl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_57338

An acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions.

Term info

Label

isobutyryl-CoA(4-)

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

3_STAR

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

charge

-4

formula

C25H38N7O17P3S

has obo namespace

chebi_ontology

has related synonym

2-methylpropionyl-CoA(4-), 2-methylpropanoyl-CoA(4-), isobutyryl-CoA tetraanion, S-(2-methylpropanoyl)-coenzyme A(4-), 2-methylpropanoyl-CoA, isobutyryl-coenzyme A(4-)

id

CHEBI:57338

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)/p-4/t14-,17-,18-,19+,23-/m1/s1

inchikey

AEWHYWSPVRZHCT-NDZSKPAWSA-J

mass

833.59200

monoisotopicmass

833.12797

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