In-Silico Structure Database (LMISSD)
Common Name
PA(22:0/22:2(13Z,16Z))
Systematic Name
1-docosanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010722
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
812.629508
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
QNEQLPQRILTRGB-FSZLMONYSA-N
InChi (Click to copy)
InChI=1S/C47H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,45H,3-11,13,15-17,19,21-44H2,1-2H3,(H2,50,51,52)/b14-12-,20-18-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
901.25
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
15.94
Molar Refractivity
235.89