Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170124
Common Nametrans-trans-muconic acid
Systematic Name2E,4E-hexadienedioic acid
Synonyms-
Exact Mass
142.0266 (neutral)    Calculate m/z:
FormulaC6H6O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
PubChem CID5356793
HMDB IDHMDB0002349
InChIKeyTXXHDPDFNKHHGW-ZPUQHVIOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
SMILESC(=O)(O)/C=C/C=C/C(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
136.96Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.27Molar
Refractivity
33.55