In-Silico Structure Database (LMISSD)
Common Name
PG(20:1(11Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(11Z-eicosenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010542
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
798.541088
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
RIKAHURGFSEHJZ-BBXQWDSMSA-N
InChi (Click to copy)
InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,26,28,41-42,45-46H,3-11,13,15-16,20,22-25,27,29-40H2,1-2H3,(H,49,50)/b14-12-,19-17-,21-18-,28-26-/t41-,42+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
861.65
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
13.22
Molar Refractivity
226.46