In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20019AA3
Common NamePC(10:0/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name1-decanoyl-2-(15-Oxo-ETE)-sn-glycero-3-phosphocholine
SynonymsPC(30:4(Ke)); PC(10:0/20:4(Ke))
Exact Mass
711.4475 (neutral)    Calculate m/z:
FormulaC38H66NO9P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)-
InChIKeyPYVRPJNJWOGOJI-NVLFGZRPSA-N
InChIInChI=1S/C38H66NO9P/c1-6-8-10-11-17-21-25-29-37(41)45-33-36(34-47-49(43,44)46-32
-31-39(3,4)5)48-38(42)30-26-22-19-16-14-12-13-15-18-20-24-28-35(40)27-23-9-7-2/h
12-13,16,18-20,24,28,36H,6-11,14-15,17,21-23,25-27,29-34H2,1-5H3/b13-12-,19-16-,
20-18-,28-24+/t36-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)=O)
COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)