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4-chlorobenzoyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM727349

	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

formula

C₂₈H₃₅ClN₇O₁₇P₃S

charge

-4

mass

901.07335

reference

chebi:57354

InChIKey

DEPSOKCZMQPCBI-TYHXJLICSA-J

InChI

InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)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,7-12H2,1-2H3,(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

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)cc1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57354 chebi:57354	4-chlorobenzoyl-CoA 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} 4-chlorobenzoyl-CoA(4-)
sabiork.compound:8602 sabiorkM:8602 kegg.compound:C06387 keggC:C06387	4-Chlorobenzoyl-CoA
seed.compound:cpd03822 seedM:cpd03822	4-Chlorobenzoyl-CoA 4-chlorobenzoyl-coA
CHEBI:15498 chebi:15498	4-chlorobenzoyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} 4-Cba-coa 4-Chlorobenzoyl coa 4-Chlorobenzoyl coenzyme A 4-Chlorobenzoyl-CoA Coenzyme A, S-(4-chlorobenzoate)
metacyc.compound:CPD-1776 metacycM:CPD-1776	4-chlorobenzoyl-coA
chebi:11974 chebi:1804 chebi:20335 keggC:M_C06387 seedM:M_cpd03822	secondary/obsolete/fantasy identifier