Structure Database (LMSD)
Common Name
Ptilodene
Systematic Name
11-hydroxy-16-oxo-5Z,8Z,12E,14E,17E-eicosapentaenoic acid
Synonyms
LM ID
LMFA03000022
Formula
Exact Mass
Calculate m/z
332.19876
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Ptilodene
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
ZHQGOCLBNWZRIU-YAPLNPGCSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-2-3-13-18(21)15-11-12-16-19(22)14-9-7-5-4-6-8-10-17-20(23)24/h3-4,6-7,9,11-13,15-16,19,22H,2,5,8,10,14,17H2,1H3,(H,23,24)/b6-4-,9-7-,13-3+,15-11+,16-12+
SMILES (Click to copy)
C(CCC/C=C\C/C=C\CC(O)/C=C/C=C/C(=O)/C=C/CC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
371.24
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.43
Molar Refractivity
98.24
Admin
Created at
8th Oct 2020
Updated at
4th Feb 2021