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Showing metabocard for 3-Methyl-1,2-cyclopentanedione (HMDB0031543)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:58 UTC
Update Date2019-07-23 06:08:58 UTC
HMDB IDHMDB0031543
Secondary Accession Numbers
  • HMDB31543
Metabolite Identification
Common Name3-Methyl-1,2-cyclopentanedione
Description3-Methyl-1,2-cyclopentanedione, also known as benzil-related compound, 45 or corylone, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3-Methyl-1,2-cyclopentanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-1,2-cyclopentanedione is a sweet, caramel, and coffee tasting compound. Outside of the human body, 3-Methyl-1,2-cyclopentanedione has been detected, but not quantified in, cereals and cereal products and coffee and coffee products. This could make 3-methyl-1,2-cyclopentanedione a potential biomarker for the consumption of these foods.
Structure
Data?1563862138
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-5-methyl-2-cyclopenten-1-oneHMDB
Benzil-related compound, 45HMDB
CoryloneHMDB
CycloteneHMDB
FEMA 2700HMDB
Methylcyclopentenolone (diketo form)HMDB
3-Methyl-1,2-cyclopentanedioneMeSH
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name3-methylcyclopentane-1,2-dione
Traditional Name3-methylcyclopentane-1,2-dione
CAS Registry Number765-70-8
SMILES
CC1CCC(=O)C1=O
InChI Identifier
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
InChI KeyOACYKCIZDVVNJL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point106.5 - 107 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility63.9 g/LALOGPS
logP0.71ALOGPS
logP1.43ChemAxon
logS-0.24ALOGPS
pKa (Strongest Acidic)16.14ChemAxon
pKa (Strongest Basic)-8.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.97 m³·mol⁻¹ChemAxon
Polarizability11.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-090u-9100000000-c6c4c4dbdc254a0bd933Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-090u-9100000000-c6c4c4dbdc254a0bd933Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-8b72fd9087b3a4aa805cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-c337912e5b992e386707Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-9300000000-e2baeae061a629833218Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-9000000000-9b5debdd9d51daa37516Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-76c963d528f0d204fb03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-0ef53fe951a294ab5718Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgv-9000000000-c66599080f8dec7b66f5Spectrum
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 IDFDB008153
KNApSAcK IDNot Available
Chemspider ID17339416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16211403
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .