CHEBI:57369 - benzoyl-CoA(4−)

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ChEBI Name benzoyl-CoA(4−)
ChEBI ID CHEBI:57369
ChEBI ASCII Name benzoyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H36N7O17P3S
Net Charge -4
Average Mass 867.60800
Monoisotopic Mass 867.11232
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)/p-4/t17-,20-,21-,22+,26-/m1/s1
InChIKey VEVJTUNLALKRNO-TYHXJLICSA-J
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
ChEBI Ontology
Outgoing benzoyl-CoA(4−) (CHEBI:57369) is a acyl-CoA(4−) (CHEBI:58342)
benzoyl-CoA(4−) (CHEBI:57369) is conjugate base of benzoyl-CoA (CHEBI:15515)
Incoming benzoyl-CoA (CHEBI:15515) is conjugate acid of benzoyl-CoA(4−) (CHEBI:57369)
IUPAC Name
3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)
Synonyms Sources
benzoyl-CoA UniProt
benzoyl-CoA tetraanion ChEBI
benzoyl-coenzyme A(4−) ChEBI
Last Modified
28 June 2012