Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110005
Identification
Name: 2-hydroxyhepta-2,4-dienedioate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2-hydroxy-hept-2,4-diene-1,7-dioate
  • HHDD
  • 2-hydroxyhepta-2,4-diene-1,7-dioate
Chemical Formula: C7H6O5
Average Molecular Weight: 170.12
Monoisotopic Molecular Weight: 172.0371733673
InChI Key: ZBCBETMBSDTINL-WFTYEQLWSA-L
InChI: InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1+,5-3-
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(=O)([O-])CC=CC=C(O)C(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acids and conjugates
Direct Parent Medium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Enol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a tautomer (CPD-787)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer54715389 PubChem
Molecular Weight170.12 g/molPubChem
XLogP3-AA1.5 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count5 PubChem
Rotatable Bond Count3 PubChem
Exact Mass170.022 g/molPubChem
Monoisotopic Mass170.022 g/molPubChem
Topological Polar Surface Area101 A^2PubChem
Heavy Atom Count12 PubChem
Formal Charge-2 PubChem
Complexity233 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count2 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChemSpider11531600
KEGGC05600
PubChem54715389