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CHEBI:15470 - 2,4-dichlorobenzoyl-CoA

ChEBI IDCHEBI:15470
ChEBI Name2,4-dichlorobenzoyl-CoA
Stars
DefinitionA dichlorobenzoyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group.
Secondary ChEBI IDsCHEBI:908, CHEBI:11439, CHEBI:19349
Last Modified22 April 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC28H38Cl2N7O17P3S
Net Charge0
Average Mass940.539
Monoisotopic Mass939.06348
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)/t17-,20-,21-,22+,26-/m1/s1
InChIKeyMBVYUVNTXZVQRL-TYHXJLICSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2,4-dichlorobenzoyl-CoA (CHEBI:15470) has functional parent 2,4-dichlorobenzoic acid (CHEBI:30748)
2,4-dichlorobenzoyl-CoA (CHEBI:15470) has functional parent benzoyl-CoA (CHEBI:15515)
2,4-dichlorobenzoyl-CoA (CHEBI:15470) is a dichlorobenzoyl-CoA (CHEBI:23698)
2,4-dichlorobenzoyl-CoA (CHEBI:15470) is conjugate acid of 2,4-dichlorobenzoyl-CoA(4−) (CHEBI:57329)
Incoming Relation(s)
2,4-dichlorobenzoyl-CoA(4−) (CHEBI:57329) is conjugate base of 2,4-dichlorobenzoyl-CoA (CHEBI:15470)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
2,4-Dichlorobenzoyl-CoAKEGG COMPOUND
2,4-dichlorobenzoyl-coenzyme AChEBI
Manual XrefsDatabases
C06671KEGG COMPOUND
c0189UM-BBD
Citations