In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP10020028
Common NamePA(O-18:0/18:1(9Z))
Systematic Name1-octadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate
SynonymsPA(O-36:1); PA(O-18:0/18:1)
Exact Mass
688.5407 (neutral)    Calculate m/z:
FormulaC39H77O7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphates [GP10]
Sub Class1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)-
InChIKeyUTAXRZHTMSMOBS-CFFKTVTHSA-N
InChIInChI=1S/C39H77O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37
-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,3
8H,3-17,19,21-37H2,1-2H3,(H2,41,42,43)/b20-18-/t38-/m1/s1
SMILES[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
759.34Topological Polar
Surface Area
102.29Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP13.80Molar
Refractivity
199.40