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benzoyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104318

	#reac
in my sandbox	0
in MNXref (generic)	66
in models (compartimentalized)	5

formula

C₂₈H₃₆N₇O₁₇P₃S

charge

-4

mass

867.11232

reference

chebi:57369

InChIKey

VEVJTUNLALKRNO-TYHXJLICSA-J

InChI

InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/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)c1ccccc1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57369 chebi:57369	benzoyl-CoA 3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate) benzoyl-CoA tetraanion benzoyl-CoA(4-) benzoyl-coenzyme A(4-)
bigg.metabolite:bzcoa biggM:bzcoa	Benzoyl Coenzyme A
seed.compound:cpd00401 seedM:cpd00401	Benzoyl-CoA S-Benzoate coenzyme A S-benzoate coenzyme A benzoyl-CoA benzoyl-S-CoA
kegg.compound:C00512 keggC:C00512	Benzoyl-CoA S-Benzoyl-coenzyme A
sabiork.compound:2067 sabiorkM:2067	Benzoyl-CoA S-benzoate Coenzyme A
reactome:R-ALL-159447 reactomeM:R-ALL-159447 CHEBI:15515 chebi:15515	benzoyl-CoA 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) Benzoyl-CoA S-Benzoate coenzyme A S-benzoyl-coenzyme A benzoyl coenzyme A benzoyl-S-coenzyme A benzoyl-coenzyme A
metacyc.compound:BENZOYLCOA metacycM:BENZOYLCOA	benzoyl-CoA S-benzoate coenzyme A benzoyl-S-CoA
chebi:13882 chebi:13883 chebi:22735 chebi:8952 biggM:M_bzcoa keggC:M_C00512 seedM:M_cpd00401	secondary/obsolete/fantasy identifier