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

ChEBI IDCHEBI:188502
ChEBI Name2-methylbenzoyl-CoA(4−)
Stars
ASCII Name2-methylbenzoyl-CoA(4-)
DefinitionTetraanion of 2-methylbenzoyl-CoA (o-tolyl-CoA) arising from deprotonation of phosphate and diphosphate functions.
SubmitterAnne Morgat
DownloadsMolfile
FormulaC29H38N7O17P3S
Net Charge-4
Average Mass881.644
Monoisotopic Mass881.12797
SMILESCc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=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
InChIKeyATOBVMVSPXOGBP-SXQYHYLKSA-J
Roles Classification
Biological Role:
xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound.
ChEBI Ontology
Outgoing Relation(s)
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  Source
o-methylbenzoyl-CoA(4−)SUBMITTER
o-tolyl-CoA(4−)SUBMITTER
UniProt Name  Source
2-methylbenzoyl-CoAUniProt