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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:58:38 UTC
Update Date2022-03-07 02:54:42 UTC
HMDB IDHMDB0035929
Secondary Accession Numbers
  • HMDB35929
Metabolite Identification
Common Name(R)-Cryptone
Description(R)-Cryptone 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 (R)-Cryptone has been detected, but not quantified in, celery stalks (Apium graveolens var. dulce). This could make (R)-cryptone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Cryptone.
Structure
Data?1563862794
Synonyms
ValueSource
4-(1-Methylethyl)-2-cyclohexen-1-oneHMDB
4-iso-Propyl-2-cyclohexenoneHMDB
4-Isopropyl-2-cyclohexen-1-oneHMDB
4-Isopropyl-2-cyclohexenoneHMDB
4-Isopropylcyclohex-2-en-1-oneHMDB
CryptonHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name4-(propan-2-yl)cyclohex-2-en-1-one
Traditional Name4-isopropylcyclohex-2-en-1-one
CAS Registry Number2158-61-4
SMILES
CC(C)C1CCC(=O)C=C1
InChI Identifier
InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
InChI KeyAANMVENRNJYEMK-UHFFFAOYSA-N
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
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

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
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP2.1ALOGPS
logP2.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.04 m³·mol⁻¹ChemAxon
Polarizability16.03 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
DarkChem[M+H]+131.77431661259
DarkChem[M-H]-127.18331661259
DeepCCS[M+H]+133.54930932474
DeepCCS[M-H]-129.7230932474
DeepCCS[M-2H]-167.28430932474
DeepCCS[M+Na]+142.80630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-CryptoneCC(C)C1CCC(=O)C=C11770.6Standard polar33892256
(R)-CryptoneCC(C)C1CCC(=O)C=C11161.3Standard non polar33892256
(R)-CryptoneCC(C)C1CCC(=O)C=C11175.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-Cryptone,1TMS,isomer #1CC(C)C1C=CC(O[Si](C)(C)C)=CC11306.1Semi standard non polar33892256
(R)-Cryptone,1TMS,isomer #1CC(C)C1C=CC(O[Si](C)(C)C)=CC11245.4Standard non polar33892256
(R)-Cryptone,1TBDMS,isomer #1CC(C)C1C=CC(O[Si](C)(C)C(C)(C)C)=CC11531.4Semi standard non polar33892256
(R)-Cryptone,1TBDMS,isomer #1CC(C)C1C=CC(O[Si](C)(C)C(C)(C)C)=CC11443.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (R)-Cryptone EI-B (Non-derivatized)splash10-0002-9100000000-8be20fa842397bcfd4b42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (R)-Cryptone EI-B (Non-derivatized)splash10-0002-9100000000-8be20fa842397bcfd4b42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Cryptone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9100000000-ff0b24de64d48d629c162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Cryptone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Cryptone 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 - (R)-Cryptone 10V, Positive-QTOFsplash10-000i-1900000000-72834625f62cb65d5cbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 20V, Positive-QTOFsplash10-000i-9600000000-ef16a53776ff5c4c0a002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 40V, Positive-QTOFsplash10-014i-9000000000-6a11afe688d5ffab94ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 10V, Negative-QTOFsplash10-000i-0900000000-a062c33724e39e8dc7f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 20V, Negative-QTOFsplash10-000i-0900000000-229da24860719e7f334c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 40V, Negative-QTOFsplash10-05tp-9600000000-72905b3a55a662804d052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 10V, Negative-QTOFsplash10-000i-0900000000-928b413704490084a3032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 20V, Negative-QTOFsplash10-000i-0900000000-191f6881c3fbda4544082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 40V, Negative-QTOFsplash10-000f-9600000000-c548fb1f0cb1c2c509c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 10V, Positive-QTOFsplash10-000m-9600000000-022a79a9d444be115f302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 20V, Positive-QTOFsplash10-00lu-9000000000-1dee57de71c27caf26ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Cryptone 40V, Positive-QTOFsplash10-069u-9000000000-4d3325d86ab87f07d1f42021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB014727
KNApSAcK IDC00010860
Chemspider ID83754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92780
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .