In-Silico Structure Database (LMISSD)
Common Name
PG(P-16:0/22:2(13Z,16Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030026
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
786.577473
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
String Representations
InChiKey (Click to copy)
SYDUQZPCBOVYKF-ZECGSBIISA-N
InChi (Click to copy)
InChI=1S/C44H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,35,37,42-43,45-46H,3-10,12,14-16,18,20-34,36,38-41H2,1-2H3,(H,48,49)/b13-11-,19-17-,37-35-/t42-,43+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC/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
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
858.14
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
14.26
Molar Refractivity
226.16