In-Silico Structure Database (LMISSD)
Common Name
PG(P-20:0/17:1(9Z))
Systematic Name
1-(1Z-eicosenyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030065
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
774.577473
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
String Representations
InChiKey (Click to copy)
XIAHBLHNMYMFFR-AXHVEHKYSA-N
InChi (Click to copy)
InChI=1S/C43H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-49-39-42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,18,34,36,41-42,44-45H,3-15,17,19-33,35,37-40H2,1-2H3,(H,47,48)/b18-16-,36-34-/t41-,42+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
843.48
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
14.10
Molar Refractivity
221.64