Structure database (LMSD)

Return to Databases Overview

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01030100
Common Name	Sorbic acid (W)
Systematic Name	2E,4E-hexadienoic acid
Synonyms	C6:2n-2,4
Exact Mass	112.0524 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C6H8O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
Abbrev	FA 6:2
LIPIDBANK ID	DFA0139
PubChem CID	643460
HMDB ID	HMDB0029581
CHEBI ID	38358
PlantFA ID	10056
InChIKey	WSWCOQWTEOXDQX-MQQKCMAXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ Click to highlight InChI
SMILES	C(/C)=C\C=C\C(=O)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 8 Rings 0 Aromatic Rings 0 Rotatable Bonds 2   van der Waals Molecular Volume 122.02 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 1.20 Molar Refractivity 31.59