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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:27:59 UTC
Update Date2023-02-21 17:26:24 UTC
HMDB IDHMDB0038185
Secondary Accession Numbers
  • HMDB38185
Metabolite Identification
Common NameOcimen quintoxide
DescriptionOcimen quintoxide belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Ocimen quintoxide is a sweet, celery, and citrus tasting compound. Ocimen quintoxide is found, on average, in the highest concentration within limes (Citrus aurantiifolia). Ocimen quintoxide has also been detected, but not quantified in, citrus. This could make ocimen quintoxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ocimen quintoxide.
Structure
Data?1677000384
Synonyms
ValueSource
(+/-)-2,2-dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuranHMDB
(e)-tetrahydro-2,2-Dimethyl-5-(1-methyl-1-propenyl)furanHMDB
2,2-Dimethyl-5-(1 -methyl-1-propenyl)-tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropen-1-yl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropenyl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropenyl)tetrhydrofuranHMDB
2,2-Dimethyl-5-[(1E)-1-methyl-1-propenyl]tetrahydrofuranHMDB
FEMA 3665HMDB
Ocimene quintoxideHMDB
tetrahydro-2,2-Dimethyl-5-(1-methyl-1-propenyl)-furanHMDB
tetrahydro-2,2-Dimethyl-5-(1-methylpropenyl)-furanHMDB
tetrahydro-2,2-Dimethyl-5-(1-methylpropenyl)furanHMDB
Tetrahydrofuran, 2,2-dimethyl-5-(1-methylpropenyl)HMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane
Traditional Name5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane
CAS Registry Number7416-35-5
SMILES
C\C=C(\C)C1CCC(C)(C)O1
InChI Identifier
InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5-
InChI KeyLPEYLSKLVYWOEQ-YVMONPNESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point60.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.103 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP3.82ALOGPS
logP2.65ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.4 m³·mol⁻¹ChemAxon
Polarizability18.91 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]+137.93131661259
DarkChem[M-H]-134.41131661259
DeepCCS[M+H]+143.03630932474
DeepCCS[M-H]-140.3830932474
DeepCCS[M-2H]-176.34130932474
DeepCCS[M+Na]+151.82130932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-138.832859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ocimen quintoxideC\C=C(\C)C1CCC(C)(C)O11214.8Standard polar33892256
Ocimen quintoxideC\C=C(\C)C1CCC(C)(C)O1998.7Standard non polar33892256
Ocimen quintoxideC\C=C(\C)C1CCC(C)(C)O11009.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ocimen quintoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0api-9100000000-3e45e6b7489a54a80b2c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ocimen quintoxide 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 - Ocimen quintoxide 10V, Positive-QTOFsplash10-0a4i-4900000000-106bf8be04afc671b22f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 20V, Positive-QTOFsplash10-0a4i-9500000000-a1cd1f9371e8284e535c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 40V, Positive-QTOFsplash10-0aor-9000000000-ad4a1bd25d555c8878782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 10V, Negative-QTOFsplash10-0udi-0900000000-31313d94f86c9928a5f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 20V, Negative-QTOFsplash10-0udi-0900000000-0518720457b9784963d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 40V, Negative-QTOFsplash10-0aor-9200000000-73785431c856226297d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 20V, Negative-QTOFsplash10-0udi-1900000000-2fdd03f3be2a3a020f662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 40V, Negative-QTOFsplash10-0k9t-9400000000-d084ce1a183e773cc8762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 10V, Positive-QTOFsplash10-0a4i-9200000000-c6ce3b51c5db8fb8b6ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 20V, Positive-QTOFsplash10-05nb-9000000000-74093bad29c2dce6b1992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ocimen quintoxide 40V, Positive-QTOFsplash10-0ap3-9000000000-2f1b16c9e0e7a193e6492021-09-24Wishart 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 IDFDB017424
KNApSAcK IDC00010348
Chemspider ID4941252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436627
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007251
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.. .