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benzoyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_15515

The simplest member of the class of benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid.

Term info

Label

benzoyl-CoA

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

3_STAR

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

charge

0

formula

C28H40N7O17P3S

has alternative id

CHEBI:8952, CHEBI:13882, CHEBI:13883, CHEBI:22735

has obo namespace

chebi_ontology

has related synonym

S-Benzoate coenzyme A, S-benzoyl-coenzyme A, benzoyl-S-coenzyme A, benzoyl-coenzyme A

id

CHEBI:15515

inchi

InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1

inchikey

VEVJTUNLALKRNO-TYHXJLICSA-N

mass

871.64146

monoisotopicmass

871.14143

smiles

CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1