5-carboxymethyl-2-hydroxymuconate (PAMDB110007)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110007
Identification
Name: 5-carboxymethyl-2-hydroxymuconate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-hydroxy-5-carboxymethylmuconate
  • 5-carboxymethyl-2-hydroxy-cis,cis-muconate
Chemical Formula: C8H5O7
Average Molecular Weight: 213.12
Monoisotopic Molecular Weight: 216.0270026115
InChI Key: HJIBROWPWNLWHX-IKENXXAYSA-K
InChI: InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2-
CAS number: Not Available
IUPAC Name:(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate
Traditional IUPAC Name: Not Available
SMILES:C([O-])(=O)CC(=CC=C(C([O-])=O)O)C([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct Parent Tricarboxylic acids and derivatives
Alternative Parents Not Available
Substituents
  • Tricarboxylic acid or derivatives
  • Enolate
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • tricarboxylic acid trianion (CHEBI:12113)
  • a small molecule (CPD-784)
Physical Properties
State: Not Available
Charge:-3
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer54711925 PubChem
Molecular Weight213.121 g/molPubChem
XLogP3-AA1.5 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count7 PubChem
Rotatable Bond Count3 PubChem
Exact Mass213.004 g/molPubChem
Monoisotopic Mass213.004 g/molPubChem
Topological Polar Surface Area141 A^2PubChem
Heavy Atom Count15 PubChem
Formal Charge-3 PubChem
Complexity339 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
ChEBI47961
ChemSpider7822116
KEGGC04186
PubChem54711925