3-oxooctadecanoyl-CoA

Chemical Formula:

C₃₉H₆₄N₇O₁₈P₃S

Molecular Weight:

1043.952 Daltons

Monoisotopic Mass:

1047.355438637 Daltons

SMILES:

CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1(C(OP(=O)([O-])[O-])C(O)C(O1)N3(C=NC2(C(N)=NC=NC=23))))=O

InChI:

1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1

InChIKey:

LGOGWHDPDVAUNY-LFZQUHGESA-J

Synonyms

3-oxoo-stearoyl-CoA

Databases

MetaCyc: CPD-10260

RefMet: 3-oxooctadecanoyl-CoA

BiGG: 3oodcoa

HMDB: HMDB06498

ChEBI: 71407

PubChem (CID): 25243996

KEGG: C16216

Reactome: 548812

Seed: cpd14935

MetaNetX: MNXM513