In-Silico Structure Database (LMISSD)
Common Name
PA(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010639
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
746.488658
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
ZXGHGCCKGRMBMJ-PZGVQGCDSA-N
InChi (Click to copy)
InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29,31,41H,3-10,15-16,21-22,27-28,30,32-40H2,1-2H3,(H2,46,47,48)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/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(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
818.85
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.26
Molar Refractivity
216.95