trans-lignocer-2-enoyl-CoA

Chemical Formula:

C₄₅H₇₆N₇O₁₇P₃S

Molecular Weight:

1112.113 Daltons

Monoisotopic Mass:

1115.4544244001002 Daltons

SMILES:

CCCCCCCCCCCCCCCCCCCCCC=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/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b25-24+/t34-,38-,39-,40+,44-/m1/s1

InChIKey:

UVJKZCSQLMWPMV-LQJAWXTISA-J

Synonyms

trans-2,3-dihydro-lignocerenoyl-CoA
(2E)-lignocerenoyl-CoA

Databases

MetaCyc: CPD-14282

PubChem (CID): 71627272

ChEBI: 74693

Seed: cpd24272

HMDB: HMDB62231

MetaNetX: MNXM97616