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CHEBI:57329 - 2,4-dichlorobenzoyl-CoA(4−)

ChEBI IDCHEBI:57329
ChEBI Name2,4-dichlorobenzoyl-CoA(4−)
Stars
ASCII Name2,4-dichlorobenzoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Last Modified18 September 2015
DownloadsMolfile
FormulaC28H34Cl2N7O17P3S
Net Charge-4
Average Mass936.507
Monoisotopic Mass935.03437
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1
InChIKeyMBVYUVNTXZVQRL-TYHXJLICSA-J
ChEBI Ontology
Outgoing Relation(s)
2,4-dichlorobenzoyl-CoA(4−) (CHEBI:57329) is a acyl-CoA(4−) (CHEBI:58342)
2,4-dichlorobenzoyl-CoA(4−) (CHEBI:57329) is conjugate base of 2,4-dichlorobenzoyl-CoA (CHEBI:15470)
Incoming Relation(s)
2,4-dichlorobenzoyl-CoA (CHEBI:15470) is conjugate acid of 2,4-dichlorobenzoyl-CoA(4−) (CHEBI:57329)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
2,4-dichlorobenzoyl-coenzyme A(4−)ChEBI
2,4-dichlorobenzoyl-CoA tetraanionChEBI
UniProt Name  Source
2,4-dichlorobenzoyl-CoAUniProt