CHEBI:57331 - anthraniloyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name anthraniloyl-CoA(4−)
ChEBI ID CHEBI:57331
ChEBI ASCII Name anthraniloyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C28H37N8O17P3S
Net Charge -4
Average Mass 882.62300
Monoisotopic Mass 882.12322
InChI InChI=1S/C28H41N8O17P3S/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,7-12,29H2,1-2H3,(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 XLURBJBQJZCJHJ-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)c1ccccc1N
ChEBI Ontology
Outgoing anthraniloyl-CoA(4−) (CHEBI:57331) is a acyl-CoA(4−) (CHEBI:58342)
anthraniloyl-CoA(4−) (CHEBI:57331) is conjugate base of anthraniloyl-CoA (CHEBI:15472)
Incoming anthraniloyl-CoA (CHEBI:15472) is conjugate acid of anthraniloyl-CoA(4−) (CHEBI:57331)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms Sources
2-aminobenzoyl-CoA(4−) ChEBI
anthraniloyl-CoA UniProt
anthraniloyl-coenzyme A(4−) ChEBI
anthranilyl-CoA tetraanion ChEBI
anthranilyl-CoA(4−) ChEBI
anthranilyl-coenzyme A(4−) ChEBI
Last Modified
14 August 2013