(2Z,4Z)-2-hydroxyhexa-2,4-dienoate (PAMDB120307)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120307
Identification
Name: (2Z,4Z)-2-hydroxyhexa-2,4-dienoate
Description:A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (2Z,4Z)-2-hydroxyhexa-2,4-dienoate
  • (Z,Z)-2-hydroxyhexa-2,4-dienoate
Chemical Formula: C6H7O3
Average Molecular Weight: 127.119
Monoisotopic Molecular Weight: 128.04735
InChI Key: VPGPQVKJUYKKNN-LDIADDGTSA-M
InChI:InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4-
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES: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
  • Monocarboxylic 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 small molecule (CPD-13712)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass127.1176ChemAxon
logP-0.2457ChemAxon
H-bond acceptors3ChemAxon
H-bond donors1ChemAxon
Rotatable bonds2ChemAxon
PSA60.3600ChemAxon
RO5 violations0ChemAxon
RO3 violations1ChemAxon
Refractivity31.4093ChemAxon
Atoms16ChemAxon
Rings0ChemAxon
Heavy atoms9ChemAxon
Hydrogen atoms7ChemAxon
Heteroatoms3ChemAxon
N/O atoms3ChemAxon
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:
(2Z,4Z)-2-hydroxyhexa-2,4-dienoate + Water → (S)-4-hydroxy-2-oxohexanoate
(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1 (10),2-dien-4-oate + Water → 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate + (2Z,4Z)-2-hydroxyhexa-2,4-dienoate + Hydrogen ion
Pathways:
Spectra
Spectra: Not Available
References
References:
  • Horinouchi M, Hayashi T, Koshino H, Kurita T, Kudo T (2005)Identification of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, 4-hydroxy-2-oxohexanoic acid, and 2-hydroxyhexa-2,4-dienoic acid and related enzymes involved in testosterone degradation in Comamonas testosteroni TA441. Applied and environmental microbiology 71, Pubmed: 16151114
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI63693