9-carboxy-6-methyl-3,7-dioxononanoyl-CoA

Chemical Formula:

C₃₂H₄₅N₇O₂₁P₃S

Molecular Weight:

988.723 Daltons

Monoisotopic Mass:

993.1993319255 Daltons

SMILES:

CC(C(=O)CCC(=O)[O-])CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-]

InChI:

1S/C32H50N7O21P3S/c1-17(19(41)6-7-22(43)44)4-5-18(40)12-23(45)64-11-10-34-21(42)8-9-35-30(48)27(47)32(2,3)14-57-63(54,55)60-62(52,53)56-13-20-26(59-61(49,50)51)25(46)31(58-20)39-16-38-24-28(33)36-15-37-29(24)39/h15-17,20,25-27,31,46-47H,4-14H2,1-3H3,(H,34,42)(H,35,48)(H,43,44)(H,52,53)(H,54,55)(H2,33,36,37)(H2,49,50,51)/p-5/t17?,20-,25-,26-,27+,31-/m1/s1

InChIKey:

AXSVBUFHIJJGAA-UKABSPJOSA-I

Databases

MetaCyc: CPD-21415

PubChem (CID): 134820407