2-hydroxy-5-carboxymethylmuconate semialdehyde (PAMDB110008)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110008
Identification
Name: 2-hydroxy-5-carboxymethylmuconate semialdehyde
Description:Dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-hydroxy-5-carboxymethyl-cis,cis-muconate 6-semialdehyde
  • 2-hydroxy-5-carboxymethylmuconate 6-semialdehyde
  • 5-carboxymethyl-2-hydroxymuconate 6-semialdehyde
  • 5-carboxymethyl-2-hydroxymuconate semialdehyde
Chemical Formula: C8H6O6
Average Molecular Weight: 198.13
Monoisotopic Molecular Weight: 200.0320879894
InChI Key: NLXIEJRQAIHYPN-SOSXVSKCSA-L
InChI: InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2+
CAS number: Not Available
IUPAC Name:5-formyl-2-hydroxyhepta-2,4-dienedioate
Traditional IUPAC Name: Not Available
SMILES:C(=O)C(=CC=C(C([O-])=O)O)CC([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
  • Branched fatty acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Unsaturated fatty acid
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Enol
  • Hydrocarbon derivative
  • Aldehyde
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (CPD-783)
Physical Properties
State: Not Available
Charge:-2
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer25246117 PubChem
Molecular Weight198.13 g/molPubChem
XLogP3-AA1.2 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count6 PubChem
Rotatable Bond Count4 PubChem
Exact Mass198.016 g/molPubChem
Monoisotopic Mass198.016 g/molPubChem
Topological Polar Surface Area118 A^2PubChem
Heavy Atom Count14 PubChem
Formal Charge-2 PubChem
Complexity306 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
ChEBI58030
KEGGC04642
PubChem25246117