CHEBI:15500 - 4-hydroxybenzoyl-CoA

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ChEBI Name 4-hydroxybenzoyl-CoA
ChEBI ID CHEBI:15500
Definition A hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:40998, CHEBI:1859, CHEBI:12004, CHEBI:12005, CHEBI:20399
Supplier Information ZINC000096068396
Download Molfile XML SDF
Formula C28H40N7O18P3S
Net Charge 0
Average Mass 887.64086
Monoisotopic Mass 887.13634
InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)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/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(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 LTVXPVBFJBTNIJ-TYHXJLICSA-N
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)c1ccc(O)cc1
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 4-hydroxybenzoyl-CoA (CHEBI:15500) has functional parent 4-hydroxybenzoic acid (CHEBI:30763)
4-hydroxybenzoyl-CoA (CHEBI:15500) has functional parent benzoyl-CoA (CHEBI:15515)
4-hydroxybenzoyl-CoA (CHEBI:15500) is a hydroxybenzoyl-CoA (CHEBI:24678)
4-hydroxybenzoyl-CoA (CHEBI:15500) is conjugate acid of 4-hydroxybenzoyl-CoA(4−) (CHEBI:57356)
Incoming 4-hydroxybenzoyl-CoA(4−) (CHEBI:57356) is conjugate base of 4-hydroxybenzoyl-CoA (CHEBI:15500)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
4-Hydroxybenzoyl-CoA KEGG COMPOUND
4-Hydroxybenzoyl-coa ChemIDplus
4-Hydroxybenzoyl-coenzyme A ChemIDplus
Coenzyme A, S-(4-hydroxybenzoate) ChemIDplus
p-hydroxybenzoyl-CoA ChEBI
p-hydroxybenzoyl-coenzyme A ChEBI
S-(4-hydroxybenzoyl)-CoA ChEBI
Manual Xrefs Databases
c0124 UM-BBD
C02949 KEGG COMPOUND
DB01652 DrugBank
View more database links
Registry Numbers Types Sources
27718-41-8 CAS Registry Number ChemIDplus
8399070 Reaxys Registry Number Reaxys
Citations Types Sources
12232327 PubMed citation Europe PMC
17449613 PubMed citation Europe PMC
18539747 PubMed citation Europe PMC
9047322 PubMed citation Europe PMC
Last Modified
22 April 2015