In-Silico Structure Database (LMISSD)
Common Name
PG(P-16:0/20:1(11Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030019
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)
PQYJWCITWMPKDW-JWQGJBMOSA-N
InChi (Click to copy)
InChI=1S/C42H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,33,35,40-41,43-44H,3-16,18,20-32,34,36-39H2,1-2H3,(H,46,47)/b19-17-,35-33-/t40-,41+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCC
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