In-Silico Structure Database (LMISSD)
Common Name
PG(22:2(13Z,16Z)/20:2(11Z,14Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010777
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
854.603688
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
HWJWEXKRHBJBFW-FFUKOTJESA-N
InChi (Click to copy)
InChI=1S/C48H87O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-46,49-50H,3-10,15-16,21-44H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t45-,46+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
930.85
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.78
Molar Refractivity
244.93