(2E)-oct-2-enoyl-CoA

Chemical Formula:

C₂₉H₄₄N₇O₁₇P₃S

Molecular Weight:

887.685 Daltons

Monoisotopic Mass:

891.2040233729 Daltons

SMILES:

CCCCCC=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/C29H48N7O17P3S/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/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1

InChIKey:

CPSDNAXXKWVYIY-NTLMCJQISA-J

Synonyms

(2E)-octenoyl-CoA
trans-2-octenoyl-coenzyme A
trans-oct-2-enoyl-CoA

Databases

MetaCyc: CPD0-2108

RefMet: 2E-octenoyl-CoA

BiGG: oc2coa

HMDB: HMDB03949

ChEBI: 62242

PubChem (CID): 46173358

KEGG: C05276

Seed: cpd03130

MetaNetX: MNXM784