(2E)-octadec-2-enoyl-CoA

Chemical Formula:

C₃₉H₆₄N₇O₁₇P₃S

Molecular Weight:

1027.953 Daltons

Monoisotopic Mass:

1031.3605240149 Daltons

SMILES:

CCCCCCCCCCCCCCCC=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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b19-18+/t28-,32-,33-,34+,38-/m1/s1

InChIKey:

NBCCUIHOHUKBMK-ZDDAFBBHSA-J

Synonyms

trans-2,3-dihydro-stearenoyl-CoA
trans-octadec-2-enoyl-CoA

Databases

MetaCyc: CPD-10262

RefMet: 2E-octadecenoyl-CoA

BiGG: od2coa

HMDB: HMDB06529

ChEBI: 71412

PubChem (CID): 25244344

KEGG: C16218

Reactome: 548809

Seed: cpd14937

MetaNetX: MNXM954