In-Silico Structure Database (LMISSD)
Common Name
PA(P-18:0/20:2(11Z,14Z))
Systematic Name
1-(1Z-octadecenyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10030048
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
712.540693
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
String Representations
InChiKey (Click to copy)
NBNKFXBSSGSLCJ-HUYJEMJHSA-N
InChi (Click to copy)
InChI=1S/C41H77O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,35,37,40H,3-10,12,14-16,18,20-34,36,38-39H2,1-2H3,(H2,43,44,45)/b13-11-,19-17-,37-35-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
788.66
Topological Polar Surface Area
102.29
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
14.20
Molar Refractivity
207.71