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3-hydroxyisovaleryl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_28291

A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid.

Term info

Label

3-hydroxyisovaleryl-CoA

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

3_STAR

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

charge

0

formula

C26H44N7O18P3S

has alternative id

CHEBI:20073, CHEBI:1545

has obo namespace

chebi_ontology

has related synonym

beta-hydroxyisovaleryl-CoA, 3-hydroxy-3-methylbutanoyl-coenzyme A, 3-hydroxy-3-methylbutyryl-CoA, 3-hydroxy-3-methylbutyryl-coenzyme A, beta-hydroxyisovaleryl-coenzyme-A, 3-Hydroxyisovaleryl coenzyme A, 3-hydroxy-3-methylbutanoyl-CoA

id

CHEBI:28291

inchi

InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1

inchikey

PEVZKILCBDEOBT-CITAKDKDSA-N

mass

867.65122

monoisotopicmass

867.16764

smiles

CC(C)(O)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