In-Silico Structure Database (LMISSD)
Common Name
PG(O-18:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-octadecyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020040
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
812.593123
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-alkyl,2-acylglycerophosphoglycerols [GP0402]
String Representations
InChiKey (Click to copy)
XUXWKDONJPSPLN-NPAFHZFMSA-N
InChi (Click to copy)
InChI=1S/C46H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,44-45,47-48H,3-10,12,14-16,18,20-21,24-25,27,29-43H2,1-2H3,(H,50,51)/b13-11-,19-17-,23-22-,28-26-/t44-,45+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
890.10
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
14.76
Molar Refractivity
236.04