In-Silico Structure Database (LMISSD)
Common Name
PA(20:0/18:3(6Z,9Z,12Z))
Systematic Name
1-eicosanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010516
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
726.519958
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
HQQDLTPBYLSTEU-HPHIXDAISA-N
InChi (Click to copy)
InChI=1S/C41H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,26,28,39H,3-11,13,15-17,19-20,22-25,27,29-38H2,1-2H3,(H2,44,45,46)/b14-12-,21-18-,28-26-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
794.81
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.38
Molar Refractivity
208.10