In-Silico Structure Database (LMISSD)
Common Name
PA(22:2(13Z,16Z)/18:0)
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-octadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010766
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
756.566908
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
CJJKZZHVEPXAAM-JMMITYAOSA-N
InChi (Click to copy)
InChI=1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,41H,3-10,12,14-16,18,20-40H2,1-2H3,(H2,46,47,48)/b13-11-,19-17-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
832.05
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
14.38
Molar Refractivity
217.42