Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110739
Identification
Name: (1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate
Description:Not Available
Structure
Thumb
Synonyms:
  • 4-carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate
  • 4-carboxy-2-hydroxy-cis,cis-muconate
Chemical Formula: C7H3O7
Average Molecular Weight: 202.0113525473
Monoisotopic Molecular Weight: 202.0113525473
InChI Key: QWLUKZXOQAQUFQ-DXLKSGPOSA-K
InChI: InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(=C(O)C(=O)[O-])C(=CC(=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
Substituents
  • Tricarboxylic acid or derivatives
  • Enol
  • 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
  • 1\u003ci\u003eZ\u003c/i\u003e,3\u003ci\u003eZ\u003c/i\u003e-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate (CPD-12849)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass199.0939ChemAxon
logP-4.3956ChemAxon
H-bond acceptors7ChemAxon
H-bond donors1ChemAxon
Rotatable bonds4ChemAxon
PSA140.6200ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity35.8753ChemAxon
Atoms17ChemAxon
Rings0ChemAxon
Heavy atoms14ChemAxon
Hydrogen atoms3ChemAxon
Heteroatoms7ChemAxon
N/O atoms7ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds2ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds2ChemAxon
Undefined stereo double bonds 0ChemAxon
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
PseudoCycCPD-12849