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	LMFA01020030
Common Name	Tiglic acid (W)
Systematic Name	2-methyl-2E-butenoic acid
Synonyms	α,β-dimethyl acrylic acid; 2-Methyl-2-butenoic acid; (E)-2-methyl-Crotonic acid
Exact Mass	100.0524 (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	C5H8O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Branched fatty acids [FA0102]
Alternative Classes	Unsaturated fatty acids[FA0103]
Abbrev	FA 5:1
LIPIDBANK ID	DFA0255
PubChem CID	125468
KEGG ID	C08279
HMDB ID	HMDB0001470
CHEBI ID	9592
InChIKey	UIERETOOQGIECD-ONEGZZNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ Click to highlight InChI
SMILES	C(/C)(=C/C)\C(=O)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 7 Rings 0 Aromatic Rings 0 Rotatable Bonds 1   van der Waals Molecular Volume 107.36 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 1.04 Molar Refractivity 27.07