In-Silico Structure Database (LMISSD)
Common Name
PG(P-20:0/16:1(9Z))
Systematic Name
1-(1Z-eicosenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030063
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
760.561823
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
String Representations
InChiKey (Click to copy)
LLOSTGDPDYEKHW-QWKUJBMHSA-N
InChi (Click to copy)
InChI=1S/C42H81O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,33,35,40-41,43-44H,3-13,15,17-32,34,36-39H2,1-2H3,(H,46,47)/b16-14-,35-33-/t40-,41+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
826.18
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
13.71
Molar Refractivity
217.02