In-Silico Structure Database (LMISSD)
Common Name
PA(17:1(9Z)/15:0)
Systematic Name
1-(9Z-heptadecenoyl)-2-pentadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010250
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)
SEJHWTZRXCLGQD-CSHSOKRWSA-N
InChi (Click to copy)
InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-16-14-12-10-8-6-4-2/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(CCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=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