In-Silico Structure Database (LMISSD)
Common Name
PG(O-18:0/18:2(9Z,12Z))
Systematic Name
1-octadecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020028
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-alkyl,2-acylglycerophosphoglycerols [GP0402]
String Representations
InChiKey (Click to copy)
RKXTXPMZRMNMLU-INQGLLKJSA-N
InChi (Click to copy)
InChI=1S/C42H81O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40-41,43-44H,3-11,13,15-17,19,21-39H2,1-2H3,(H,46,47)/b14-12-,20-18-/t40-,41+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCCCC
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
13.64
Molar Refractivity
217.76