ω-carboxy-(9Z)-octadec-9-enoyl-CoA

Chemical Formula:

C₃₉H₆₁N₇O₁₉P₃S

Molecular Weight:

1056.928 Daltons

Monoisotopic Mass:

1061.3347031949002 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=CCCCCCCCC(=O)[O-])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/C39H66N7O19P3S/c1-39(2,34(52)37(53)42-20-19-28(47)41-21-22-69-30(50)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(48)49)24-62-68(59,60)65-67(57,58)61-23-27-33(64-66(54,55)56)32(51)38(63-27)46-26-45-31-35(40)43-25-44-36(31)46/h3-4,25-27,32-34,38,51-52H,5-24H2,1-2H3,(H,41,47)(H,42,53)(H,48,49)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b4-3-/t27-,32-,33-,34+,38-/m1/s1

InChIKey:

IISWKVFHQLAOMW-BTFUZUOASA-I

Synonyms

18-carboxyl oleoyl-CoA

Databases

MetaCyc: CPD-17624

PubChem (CID): 91820430

MetaNetX: MNXM148386