Hmdb loader
Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:10:19 UTC
Update Date2021-09-24 08:10:20 UTC
HMDB IDHMDB0304226
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-hydroxy-2-cyclohexen-one-carboxylate
Description6-hydroxy-2-cyclohexen-one-carboxylate, also known as hcc, is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 6-hydroxy-2-cyclohexen-one-carboxylate is soluble (in water) and a weakly acidic compound (based on its pKa). 6-hydroxy-2-cyclohexen-one-carboxylate can be found in a number of food items such as avocado, bitter gourd, endive, and pepper (c. frutescens), which makes 6-hydroxy-2-cyclohexen-one-carboxylate a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
1-Hydroxy-6-oxocyclohex-2-ene-1-carboxylic acidGenerator
6-Hydroxy-2-cyclohexen-one-carboxylic acidMetaCyc, Generator
HCCMetaCyc
Chemical FormulaC7H7O4
Average Molecular Weight155.13
Monoisotopic Molecular Weight155.034982285
IUPAC Name1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
Traditional Name1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CAS Registry NumberNot Available
SMILES
OC1(C=CCCC1=O)C([O-])=O
InChI Identifier
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
InChI KeyWEZWWZKUBQCMBL-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-2-cyclohexen-one-carboxylate 10V, Negative-QTOFsplash10-0bt9-0900000000-4322cfaca6695de6087f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-2-cyclohexen-one-carboxylate 20V, Negative-QTOFsplash10-08fr-0900000000-a030413135574169cd062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-hydroxy-2-cyclohexen-one-carboxylate 40V, Negative-QTOFsplash10-114l-9500000000-a13ce6bb6b381b543e362019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030596
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52940166
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available