Structure Database (LMSD)
Common Name
Porrigenic acid
Systematic Name
(S)-(10E,12E)-14- hydroxy-9-oxo-10,12-octadecadienoic acid
Synonyms
LM ID
LMFA01060225
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Active
3D model of Porrigenic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GDCBVHSUEZTUIW-NRJQCZOGSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-11-16(19)13-9-10-14-17(20)12-7-5-4-6-8-15-18(21)22/h9-10,13-14,16,19H,2-8,11-12,15H2,1H3,(H,21,22)/b13-9+,14-10+/t16-/m0/s1
SMILES (Click to copy)
CCCC[C@H](O)/C=C/C=C/C(CCCCCCCC(O)=O)=O
References
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
344.56
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.32
Molar Refractivity
89.29
Admin
Created at
6th May 2020
Updated at
2nd Feb 2021