In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20019AAE
Common NamePC(10:0/12:1(10E)(9OH,12Ke))
Systematic Name1-decanoyl-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphocholine
SynonymsPC(22:1(OH,Ke)); PC(10:0/12:1(OH,Ke))
Exact Mass
621.3642 (neutral)    Calculate m/z:
FormulaC30H56NO10P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)-
InChIKeyWSJZDKMVBZVJHB-FEKUNEBFSA-N
InChIInChI=1S/C30H56NO10P/c1-5-6-7-8-9-12-15-20-29(34)38-25-28(26-40-42(36,37)39-24-2
2-31(2,3)4)41-30(35)21-16-13-10-11-14-18-27(33)19-17-23-32/h17,19,23,27-28,33H,5
-16,18,20-22,24-26H2,1-4H3/b19-17+/t27?,28-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)COC(CCCCCCCCC)=
O
MS Spectra-     
StatusActive (generated by computational methods)