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3-hydroxybenzoyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_15484

A hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid.

Term info

Label

3-hydroxybenzoyl-CoA

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

3_STAR

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

charge

0

formula

C28H40N7O18P3S

has alternative id

CHEBI:1539, CHEBI:20065, CHEBI:11829

has obo namespace

chebi_ontology

has related synonym

m-hydroxybenzoyl-CoA, m-hydroxybenzoyl-coenzyme A, 3-hydroxybenzoyl-coenzyme A

id

CHEBI:15484

inchi

InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1

inchikey

JTBCMZVWWNFUFR-TYHXJLICSA-N

mass

887.64086

monoisotopicmass

887.13634

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)c1cccc(O)c1