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3-hydroxybenzoyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_57342

An acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions.

Term info

Label

3-hydroxybenzoyl-CoA(4-)

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

3_STAR

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

charge

-4

formula

C28H36N7O18P3S

has obo namespace

chebi_ontology

has related synonym

3-hydroxybenzoyl-coenzyme A(4-), 3-hydroxybenzoyl-CoA, 3-hydroxybenzoyl-CoA tetraanion

id

CHEBI:57342

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)/p-4/t17-,20-,21-,22+,26-/m1/s1

inchikey

JTBCMZVWWNFUFR-TYHXJLICSA-J

mass

883.60800

monoisotopicmass

883.10723

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