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2,4-dichlorobenzoyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_57329

An acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions.

Term info

Label

2,4-dichlorobenzoyl-CoA(4-)

Synonyms
  • 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}
Subsets

3_STAR

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} [ IUPAC ]

charge

-4

formula

C28H34Cl2N7O17P3S

has obo namespace

chebi_ontology

has related synonym

2,4-dichlorobenzoyl-coenzyme A(4-), 2,4-dichlorobenzoyl-CoA tetraanion, 2,4-dichlorobenzoyl-CoA

id

CHEBI:57329

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

inchikey

MBVYUVNTXZVQRL-TYHXJLICSA-J

mass

936.49900

monoisotopicmass

935.03437

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)c1ccc(Cl)cc1Cl