Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01170068
Common Name	3E-methylglutaconic acid
Systematic Name	3-methyl-2E-pentenedioic acid
Synonyms	(E)-3-methylglutaconic acid
Exact Mass	144.0423 (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	C6H8O4
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Dicarboxylic acids [FA0117]
Alternative Classes	Unsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
Abbrev	FA 6:2;O2
PubChem CID	1551553
HMDB ID	HMDB0000522
CHEBI ID	37245
InChIKey	WKRBKYFIJPGYQC-DUXPYHPUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ Click to highlight InChI
SMILES	C(=C(/CC(O)=O)\C)\C(O)=O Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 10 Rings 0 Aromatic Rings 0 Rotatable Bonds 3   van der Waals Molecular Volume 139.60 Topological Polar Surface Area 74.60 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 0.49 Molar Refractivity 33.65