2-ketocyclohexane-1-carbonyl-CoA

Chemical Formula:

C₂₈H₄₀N₇O₁₈P₃S

Molecular Weight:

887.641 Daltons

Monoisotopic Mass:

891.1676378666 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C1(CCCCC(=O)1))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/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t15?,17-,20-,21-,22+,26-/m1/s1

InChIKey:

BGLNPJARTQOCKR-OXXAVVHVSA-J

Synonyms

2-ketocyclohexane-1-carboxyl-CoA

Databases

MetaCyc: CPD-554

ChEBI: 27664

PubChem (CID): 90658738

KEGG: C09813

Seed: cpd06705

MetaNetX: MNXM5488