In-Silico Structure Database (LMISSD)
Common Name
PG(P-16:0/20:3(8Z,11Z,14Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030021
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
756.530523
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
String Representations
InChiKey (Click to copy)
NMUBSPLMQBOPGV-SHOPDDFBSA-N
InChi (Click to copy)
InChI=1S/C42H77O9P/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/h11,13,17,19,21-22,33,35,40-41,43-44H,3-10,12,14-16,18,20,23-32,34,36-39H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,35-33-/t40-,41+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=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
40
Van der Waals Molecular Volume
820.90
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
13.26
Molar Refractivity
216.83