3-oxo-behenoyl-CoA

Chemical Formula:

C₄₃H₇₂N₇O₁₈P₃S

Molecular Weight:

1100.059 Daltons

Monoisotopic Mass:

1103.4180388938003 Daltons

SMILES:

CCCCCCCCCCCCCCCCCCCC(=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/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t32-,36-,37-,38+,42-/m1/s1

InChIKey:

RKCOGGUHKPTOQJ-GNSUAQHMSA-J

Synonyms

3-oxo-docosanoyl-CoA

Databases

MetaCyc: CPD-10283

RefMet: 3-oxodocosanoyl-CoA

ChEBI: 71451

PubChem (CID): 25203083

Reactome: 548829

Seed: cpd22630

HMDB: HMDB60215

MetaNetX: MNXM36756