In-Silico Structure Database (LMISSD)
Common Name
PA(14:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-tetradecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010927
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
640.410408
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
CNTQTQQWDNRDJY-GSBCBEKWSA-N
InChi (Click to copy)
InChI=1S/C35H61O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,33H,3-4,6,8-10,12,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b7-5-,13-11-,17-16-,22-20-/t33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
0
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
688.37
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
10.81
Molar Refractivity
180.30