In-Silico Structure Database (LMISSD)
Common Name
PG(P-16:0/18:3(6Z,9Z,12Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030013
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
728.499223
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
String Representations
InChiKey (Click to copy)
AIHNIEBKLBQNAO-AJJSZXLRSA-N
InChi (Click to copy)
InChI=1S/C40H73O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,31,33,38-39,41-42H,3-10,12,14-16,18,20-21,23,25-30,32,34-37H2,1-2H3,(H,44,45)/b13-11-,19-17-,24-22-,33-31-/t38-,39+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/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
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
786.30
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
12.48
Molar Refractivity
207.60