Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170065
Common Name3-maleylpyruvic acid
Systematic Name4,6-dioxo-2Z-heptenedioic acid
SynonymsMaleylpyruvate; Maleylpyruvic acid
Exact Mass
186.0164 (neutral)    Calculate m/z:
FormulaC7H6O6
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
PubChem CID5280494
KEGG IDC02167
CHEBI ID30859
InChIKeyAZCFLHZUFANAOR-UPHRSURJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1
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SMILESC(/C(CC(=O)C(=O)O)=O)=C/C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
169.20Topological Polar
Surface Area
108.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP-0.76Molar
Refractivity
39.04