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isovaleryl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_15487

A methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A.

Term info

Label

isovaleryl-CoA

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

3_STAR

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

charge

0

formula

C26H44N7O17P3S

has alternative id

CHEBI:1598, CHEBI:14481, CHEBI:20126, CHEBI:11856

has obo namespace

chebi_ontology

has related synonym

beta-methylbutanoyl-coenzyme A, beta-methylbutyryl-coenzyme A, isovaleryl-coenzyme A, 3-methylbutyryl-coenzyme A, 3-Methylbutanoyl-CoA, beta-methylbutanoyl-CoA, beta-methylbutyryl-CoA, 3-methylbutyryl-CoA, 3-methylbutanoyl-coenzyme A

id

CHEBI:15487

inchi

InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

inchikey

UYVZIWWBJMYRCD-ZMHDXICWSA-N

mass

851.65182

monoisotopicmass

851.17273

smiles

CC(C)CC(=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