In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20019DNQ
Common NamePC(25:0/2:0)
Systematic Name1-pentacosanoyl-2-acetyl-sn-glycero-3-phosphocholine
SynonymsPC(27:0); PC(25:0/2:0)
Exact Mass
663.4839 (neutral)    Calculate m/z:
FormulaC35H70NO8P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)-
InChIKeyGPIWPRGZJUJOEK-UUWRZZSWSA-N
InChIInChI=1S/C35H70NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-2
6-27-28-35(38)41-31-34(44-33(2)37)32-43-45(39,40)42-30-29-36(3,4)5/h34H,6-32H2,1
-5H3/t34-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(C)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)