(2E)-dodec-2-enoyl-CoA

Chemical Formula:

C₃₃H₅₂N₇O₁₇P₃S

Molecular Weight:

943.792 Daltons

Monoisotopic Mass:

947.2666236297 Daltons

SMILES:

CCCCCCCCCC=CC(SCCNC(CCNC(C(C(COP(OP(OCC3(OC(N2(C1(=C(C(=NC=N1)N)N=C2)))C(C3OP([O-])([O-])=O)O))([O-])=O)([O-])=O)(C)C)O)=O)=O)=O

InChI:

1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28?,32-/m1/s1

InChIKey:

IRFYVBULXZMEDE-XCFIPPSPSA-J

Synonyms

(2E)-dodecenoyl-CoA
2-trans-dodecenoyl-CoA
trans-dodec-2-enoyl-CoA

Databases

MetaCyc: CPD-7222

BiGG: dd2coa

MetaboLights: MTBLC57330

HMDB: HMDB03712

ChEBI: 57330

PubChem (CID): 25245396 45266564

KEGG: C03221

Reactome: 77255

Seed: cpd02060

MetaNetX: MNXM642