In-Silico Structure Database (LMISSD)
Common Name
PA(P-18:0/21:0)
Systematic Name
1-(1Z-octadecenyl)-2-heneicosanoyl-sn-glycero-3-phosphate
LM ID
LMGP10030051
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
730.587643
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
String Representations
InChiKey (Click to copy)
DCOBTQHCEUWLJV-BUKQJAHZSA-N
InChi (Click to copy)
InChI=1S/C42H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-42(43)49-41(40-48-50(44,45)46)39-47-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h36,38,41H,3-35,37,39-40H2,1-2H3,(H2,44,45,46)/b38-36-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
811.24
Topological Polar Surface Area
102.29
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
15.04
Molar Refractivity
212.51