In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20019AAA
Common NamePC(10:0/11:1(9E)(11Ke))
Systematic Name1-decanoyl-2-(11-Oxo-9E-undecenoyl)-sn-glycero-3-phosphocholine
SynonymsPC(21:1(Ke)); PC(10:0/11:1(Ke))
Exact Mass
591.3536 (neutral)    Calculate m/z:
FormulaC29H54NO9P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)-
InChIKeyQCWZHLXUTFJECF-IHPPKGGTSA-N
InChIInChI=1S/C29H54NO9P/c1-5-6-7-8-11-14-17-20-28(32)36-25-27(26-38-40(34,35)37-24-2
2-30(2,3)4)39-29(33)21-18-15-12-9-10-13-16-19-23-31/h16,19,23,27H,5-15,17-18,20-
22,24-26H2,1-4H3/b19-16+/t27-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)