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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:14 UTC
Update Date2023-02-21 17:20:33 UTC
HMDB IDHMDB0031441
Secondary Accession Numbers
  • HMDB31441
Metabolite Identification
Common NameLinalool oxide III
DescriptionLinalool oxide III 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 III.
Structure
Data?1677000033
Synonyms
ValueSource
(+/-)-cis-pyranoid linalool oxideHMDB
(Z)-Pyranoid linalool oxideHMDB
2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-vinyl-, cis- (8ci)HMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-(3R,6R)-rel-2H-pyran-3-olHMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-cis-2H-pyran-3-olHMDB
cis-2,2,6-Trimethyl-6-vinyltetrahydropyran-3-olHMDB
cis-2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyranHMDB
cis-3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyranHMDB
cis-6-ethenyltetrahydro-2,2,6-Trimethylpyran-3-olHMDB
cis-Linalol pyranoxideHMDB
cis-Linalool 3,7-oxideHMDB
cis-Linalool oxide (pyranoid)HMDB
cis-Pyran linalool oxideHMDB
cis-Pyranoid linalool oxideHMDB
Linalool oxide (Z-pyranoid)HMDB
Linalool oxide DHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol
Traditional Name(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol
CAS Registry Number14009-71-3
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-SCZZXKLOSA-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
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point201.00 to 202.00 °C. @ 760.00 mm HgThe 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
Predicted Chromatographic Properties
Spectra
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 IDFDB021838
KNApSAcK IDC00034747
Chemspider ID4933976
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428574
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551671
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.. .