CHEBI:188502 - 2-methylbenzoyl-CoA(4−)

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ChEBI Name 2-methylbenzoyl-CoA(4−)
ChEBI ID CHEBI:188502
ChEBI ASCII Name 2-methylbenzoyl-CoA(4-)
Definition Tetraanion of 2-methylbenzoyl-CoA (o-tolyl-CoA) arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by a third party.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C29H38N7O17P3S
Net Charge -4
Average Mass 881.640
Monoisotopic Mass 881.12797
InChI InChI=1S/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,21-,22-,23+,27-/m1/s1
InChIKey ATOBVMVSPXOGBP-SXQYHYLKSA-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=C(C=CC=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Roles Classification
Biological Role(s): xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound.
(via o-toluate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-methylbenzoyl-CoA(4−) (CHEBI:188502) is a o-toluate (CHEBI:28872)
2-methylbenzoyl-CoA(4−) (CHEBI:188502) is a acyl-CoA(4−) (CHEBI:58342)
Synonyms Sources
2-methylbenzoyl-CoA UniProt
o-methylbenzoyl-CoA(4−) SUBMITTER
o-tolyl-CoA(4−) SUBMITTER