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2,4-dichlorobenzoyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM3154

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₂₈H₃₄Cl₂N₇O₁₇P₃S

charge

-4

mass

935.03437

reference

chebi:57329

InChIKey

MBVYUVNTXZVQRL-TYHXJLICSA-J

InChI

InChI=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

SMILES

CC(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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57329 chebi:57329	2,4-dichlorobenzoyl-CoA 2,4-dichlorobenzoyl-CoA tetraanion 2,4-dichlorobenzoyl-CoA(4-) 2,4-dichlorobenzoyl-coenzyme A(4-) 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}
envipath:...d1a907c50627 envipathM:...d1a907c50627 kegg.compound:C06671 keggC:C06671	2,4-Dichlorobenzoyl-CoA
seed.compound:cpd04072 seedM:cpd04072	2,4-Dichlorobenzoyl-CoA 2,4-dichlorobenzoyl-CoA
metacyc.compound:24-DICHLOROBENZOYL-COA metacycM:24-DICHLOROBENZOYL-COA	2,4-dichlorobenzoyl-CoA
CHEBI:15470 chebi:15470	2,4-dichlorobenzoyl-CoA 2,4-Dichlorobenzoyl-CoA 2,4-dichlorobenzoyl-coenzyme A 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}
chebi:11439 chebi:19349 chebi:908 keggC:M_C06671 seedM:M_cpd04072	secondary/obsolete/fantasy identifier