In-Silico Structure Database (LMISSD)
Common Name
PA(15:1(9Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010182
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
680.441708
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
ZCVZXXJINTZBOX-OFWIZQSGSA-N
InChi (Click to copy)
InChI=1S/C38H65O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,25,27,36H,3-10,15-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/b13-11-,14-12-,18-17-,21-20-,27-25-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
737.63
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
11.76
Molar Refractivity
194.06