In-Silico Structure Database (LMISSD)
Common Name
PA(O-18:0/18:3(9Z,12Z,15Z))
Systematic Name
1-octadecyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020031
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
684.509393
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]
String Representations
InChiKey (Click to copy)
IJVFUABQZAMZQQ-FXECBRQOSA-N
InChi (Click to copy)
InChI=1S/C39H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H2,41,42,43)/b8-6-,14-12-,20-18-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
754.06
Topological Polar Surface Area
102.29
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
13.36
Molar Refractivity
199.21