Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:13 UTC
Update Date2023-02-21 17:20:33 UTC
HMDB IDHMDB0031440
Secondary Accession Numbers
  • HMDB31440
Metabolite Identification
Common NameLinalool oxide (trans-pyranoid)
DescriptionLinalool oxide (trans-pyranoid), also known as (e)-linalol pyranoxide or e-pyranoid linalool oxide, belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on Linalool oxide (trans-pyranoid).
Structure
Data?1677000033
Synonyms
ValueSource
(e)-Linalol pyranoxideHMDB
(e)-Linalool oxide (pyranoid)HMDB
6-Ethenyltetrahydro-2,2,6-trimethyl-(3R,6S)-rel-2H-pyran-3-olHMDB
e-Pyranoid linalool oxideHMDB
Linalool oxide CHMDB
Linalool oxide IVHMDB
trans-2,2,6-Trimethyl-6-vinyltetrahydropyran-3-olHMDB
trans-Linalol oxide (pyranoid)HMDB
trans-Linalool 3,7-oxideHMDB
trans-Pyran linalool oxideHMDB
trans-Pyranoid linalool oxideHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol
Traditional Name(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol
CAS Registry Number39028-58-5
SMILES
CC1(C)O[C@@](C)(CC[C@H]1O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1
InChI KeyBCTBAGTXFYWYMW-PSASIEDQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point201.00 to 202.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3992 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.461 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.58 g/LALOGPS
logP1.68ALOGPS
logP1.67ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability19.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.52131661259
DarkChem[M-H]-137.33231661259
DeepCCS[M+H]+139.86230932474
DeepCCS[M-H]-137.46630932474
DeepCCS[M-2H]-171.3230932474
DeepCCS[M+Na]+146.27230932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-143.132859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Linalool oxide (trans-pyranoid)CC1(C)O[C@@](C)(CC[C@H]1O)C=C1702.7Standard polar33892256
Linalool oxide (trans-pyranoid)CC1(C)O[C@@](C)(CC[C@H]1O)C=C1146.2Standard non polar33892256
Linalool oxide (trans-pyranoid)CC1(C)O[C@@](C)(CC[C@H]1O)C=C1166.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Linalool oxide (trans-pyranoid),1TMS,isomer #1C=C[C@]1(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O11247.0Semi standard non polar33892256
Linalool oxide (trans-pyranoid),1TBDMS,isomer #1C=C[C@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O11498.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Linalool oxide (trans-pyranoid) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-82ac429313d987d6c6432017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalool oxide (trans-pyranoid) GC-MS (1 TMS) - 70eV, Positivesplash10-00or-9820000000-9743b7c8b441a54d7e372017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalool oxide (trans-pyranoid) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalool oxide (trans-pyranoid) 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 - Linalool oxide (trans-pyranoid) 10V, Positive-QTOFsplash10-00di-2900000000-7d503b1a5e93e182f71d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 20V, Positive-QTOFsplash10-0fzj-9400000000-aa02d627bea5749410652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 40V, Positive-QTOFsplash10-0ldr-9000000000-5be74a3b77b5060493092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 10V, Negative-QTOFsplash10-014i-1900000000-daff00d57437e851415c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 20V, Negative-QTOFsplash10-014i-6900000000-ca6c09b40b7945d8ed842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 40V, Negative-QTOFsplash10-014i-9000000000-4e7a653f716f22157f7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 10V, Negative-QTOFsplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 20V, Negative-QTOFsplash10-066r-7900000000-27d740975abbc5dd710f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 40V, Negative-QTOFsplash10-066r-9700000000-d018480f2e7db05adc2a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 10V, Positive-QTOFsplash10-00y0-9600000000-7b6fa02aa6435b8378972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 20V, Positive-QTOFsplash10-0a4i-9100000000-18150662edbd1892e3cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalool oxide (trans-pyranoid) 40V, Positive-QTOFsplash10-0fr6-9000000000-d919d901703fa2e6b26e2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB004530
KNApSAcK IDC00058761
Chemspider ID4933201
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6427788
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1552701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .