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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:21 UTC
Update Date2023-02-21 17:25:45 UTC
HMDB IDHMDB0037280
Secondary Accession Numbers
  • HMDB37280
Metabolite Identification
Common NameJunionone
DescriptionJunionone belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Junionone has been detected, but not quantified in, fruits. This could make junionone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Junionone.
Structure
Data?1677000345
Synonyms
ValueSource
4-(2,2-Dimethylcyclobutyl)-3-buten-2-oneHMDB
JuniononeMeSH
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name(3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one
Traditional Name(3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one
CAS Registry Number51847-79-1
SMILES
CC(=O)\C=C\C1CCC1(C)C
InChI Identifier
InChI=1S/C10H16O/c1-8(11)4-5-9-6-7-10(9,2)3/h4-5,9H,6-7H2,1-3H3/b5-4+
InChI KeyHTLAJCAGSLWZJN-SNAWJCMRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility211.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.7ALOGPS
logP2.55ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)19.84ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.49 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.9630932474
DeepCCS[M-H]-134.03530932474
DeepCCS[M-2H]-170.18930932474
DeepCCS[M+Na]+145.66730932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.432859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
JuniononeCC(=O)\C=C\C1CCC1(C)C1593.8Standard polar33892256
JuniononeCC(=O)\C=C\C1CCC1(C)C1143.6Standard non polar33892256
JuniononeCC(=O)\C=C\C1CCC1(C)C1147.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Junionone,1TMS,isomer #1C=C(/C=C/C1CCC1(C)C)O[Si](C)(C)C1327.1Semi standard non polar33892256
Junionone,1TMS,isomer #1C=C(/C=C/C1CCC1(C)C)O[Si](C)(C)C1325.0Standard non polar33892256
Junionone,1TBDMS,isomer #1C=C(/C=C/C1CCC1(C)C)O[Si](C)(C)C(C)(C)C1563.4Semi standard non polar33892256
Junionone,1TBDMS,isomer #1C=C(/C=C/C1CCC1(C)C)O[Si](C)(C)C(C)(C)C1561.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Junionone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9400000000-6e0b55ca80337b4b1aba2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Junionone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 10V, Positive-QTOFsplash10-0udr-1900000000-1ce6576627985fdda3a22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 20V, Positive-QTOFsplash10-0f7a-9800000000-a873acda0d18b87799ff2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 40V, Positive-QTOFsplash10-0ktb-9100000000-0db35dc2df8367bf884f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 10V, Negative-QTOFsplash10-0udi-1900000000-29d3d0cb71d1fc092eb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 20V, Negative-QTOFsplash10-0udi-1900000000-cbedbfe3825f7ee67f592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 40V, Negative-QTOFsplash10-0a5l-8900000000-56416558e2c19e5b8a402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 10V, Negative-QTOFsplash10-0pb9-0900000000-e51ca8edfafedcc16d2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 20V, Negative-QTOFsplash10-0zfr-1900000000-02daf2711e873f7c70b82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 40V, Negative-QTOFsplash10-0fr6-9100000000-ddd92f237f9655a451e32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 10V, Positive-QTOFsplash10-001i-9300000000-e5f5c4398e78c51997292021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 20V, Positive-QTOFsplash10-0zfu-9000000000-36e2538566cc34deb6602021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Junionone 40V, Positive-QTOFsplash10-00kf-9000000000-27d98a7994aa648760132021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016299
KNApSAcK IDC00010470
Chemspider ID9227021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11051859
PDB IDNot Available
ChEBI ID171930
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1859701
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.. .