octanoyl-CoA

Chemical Formula:

C₂₉H₄₆N₇O₁₇P₃S

Molecular Weight:

889.7 Daltons

Monoisotopic Mass:

893.2196734370999 Daltons

SMILES:

CCCCCCCC(=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/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1

InChIKey:

KQMZYOXOBSXMII-CECATXLMSA-J

Synonyms

Octanoyl-CoA (n-C8:0CoA)
capryloyl-CoA

Databases

MetaCyc: CPD-196

RefMet: Octanoyl-CoA

BiGG: occoa

MetaboLights: MTBLC57386

HMDB: HMDB01070

ChEBI: 57386

PubChem (CID): 25245711 445344

KEGG: C01944

Seed: cpd01335

MetaNetX: MNXM342