In-Silico Structure Database (LMISSD)
Common Name
PG(20:2(11Z,14Z)/20:1(11Z))
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010578
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
828.588038
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
PNIFIZKKHTZXII-VYJCCLGQSA-N
InChi (Click to copy)
InChI=1S/C46H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,43-44,47-48H,3-10,12,14-16,21-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,20-18-/t43-,44+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
898.89
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.22
Molar Refractivity
235.79