In-Silico Structure Database (LMISSD)
Common Name
PA(17:1(9Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010267
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
710.488658
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
OWNMCKMWTMZWAM-CNYOGFCDSA-N
InChi (Click to copy)
InChI=1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,16-19,21,23,38H,3-10,12,14-15,20,22,24-37H2,1-2H3,(H2,43,44,45)/b13-11-,18-16-,19-17-,23-21-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
774.87
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
12.76
Molar Refractivity
203.39