In-Silico Structure Database (LMISSD)
Common Name
PG(P-18:0/20:3(8Z,11Z,14Z))
Systematic Name
1-(1Z-octadecenyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030049
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
784.561823
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
String Representations
InChiKey (Click to copy)
CNNMQLSCRBWOIB-FXSWDENOSA-N
InChi (Click to copy)
InChI=1S/C44H81O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,35,37,42-43,45-46H,3-10,12,14-16,18,20-21,23,25-34,36,38-41H2,1-2H3,(H,48,49)/b13-11-,19-17-,24-22-,37-35-/t42-,43+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
855.50
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
14.04
Molar Refractivity
226.07