CHEBI:188500 - 2-chlorobenzoyl-CoA(4−)

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ChEBI Name 2-chlorobenzoyl-CoA(4−)
ChEBI ID CHEBI:188500
ChEBI ASCII Name 2-chlorobenzoyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of 2-chlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C28H35ClN7O17P3S
Net Charge -4
Average Mass 902.050
Monoisotopic Mass 901.07335
InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
InChIKey XINUZONNAXAVBH-TYHXJLICSA-J
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4Cl)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
ChEBI Ontology
Outgoing 2-chlorobenzoyl-CoA(4−) (CHEBI:188500) has functional parent 2-chlorobenzoate (CHEBI:28303)
2-chlorobenzoyl-CoA(4−) (CHEBI:188500) is a acyl-CoA(4−) (CHEBI:58342)
Synonyms Sources
2-chlorobenzoyl-CoA UniProt
o-chlorobenzoyl-CoA(4−) SUBMITTER