In-Silico Structure Database (LMISSD)
Common Name
PA(15:0/17:1(9Z))
Systematic Name
1-pentadecanoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010141
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
646.457358
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
KXHIVHFRUCFWJG-CSHSOKRWSA-N
InChi (Click to copy)
InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,33H,3-14,16,18-32H2,1-2H3,(H2,38,39,40)/b17-15-/t33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
696.29
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
11.49
Molar Refractivity
180.58