benzoyl-CoA

Chemical Formula:

C₂₈H₃₆N₇O₁₇P₃S

Molecular Weight:

867.61 Daltons

Monoisotopic Mass:

871.1414231161 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C1(=CC=CC=C1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]

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

InChIKey:

VEVJTUNLALKRNO-TYHXJLICSA-J

Synonyms

S-benzoate coenzyme A
benzoyl-S-CoA

Databases

MetaCyc: BENZOYLCOA

HMDB: HMDB02252

ChEBI: 57369

PubChem (CID): 45266596

KEGG: C00512

CAS: 102185-37-5

Reactome: 159447

Seed: cpd00401

MetaNetX: MNXM240