6-hydroxy-2-cyclohexen-one-carboxylate (PAMDB120261)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120261
Identification
Name: 6-hydroxy-2-cyclohexen-one-carboxylate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 6-hydroxy-2-cyclohexen-one-carboxylic acid
  • HCC
Chemical Formula: C7H7O4
Average Molecular Weight: 155.13
Monoisotopic Molecular Weight: 156.04225
InChI Key: WEZWWZKUBQCMBL-UHFFFAOYSA-M
InChI:InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(=O)(C1(O)(C=CCCC(=O)1))[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent Cyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Acyloin
  • Tertiary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular Framework Aliphatic homomonocyclic compounds
External Descriptors
  • an aromatic compound (CPD-13172)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer52940166 PubChem
Molecular Weight155.129 g/molPubChem
XLogP3-AA0.4 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count0 PubChem
Exact Mass155.034 g/molPubChem
Monoisotopic Mass155.034 g/molPubChem
Topological Polar Surface Area77.4 A^2PubChem
Heavy Atom Count11 PubChem
Formal Charge-1 PubChem
Complexity225 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count1 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
salicyl-6-hydroxy-2-cyclohexene-on-oyl + Water → 6-hydroxy-2-cyclohexen-one-carboxylate + salicyl alcohol + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM52940166