In-Silico Structure Database (LMISSD)
Common Name
PA(12:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-dodecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010065
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
668.441708
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
IQINXMZLMVMTKC-VDZZAIHWSA-N
InChi (Click to copy)
InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,18-19,21-22,35H,3-10,12,14,17,20,23-34H2,1-2H3,(H2,40,41,42)/b13-11-,16-15-,19-18-,22-21-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
722.97
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
11.59
Molar Refractivity
189.53