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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:20:35 UTC
Update Date2022-03-07 02:54:29 UTC
HMDB IDHMDB0035365
Secondary Accession Numbers
  • HMDB35365
Metabolite Identification
Common NameCnidiol C
DescriptionCnidiol C 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. Cnidiol C is a floral and flower tasting compound. Cnidiol C has been detected, but not quantified in, citrus. This could make cnidiol C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cnidiol C.
Structure
Data?1563862708
Synonyms
ValueSource
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran-3-olHMDB
2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyranHMDB
3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyranHMDB
6-Ethenyl-3,4,5,6-tetrahydro-2,2,6-trimethyl-2H-pyran-3-olHMDB
6-Ethenyl-tetrahydro-2,2,6-trimethyl-2H-pyran-3-olHMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-2H-pyran-3-olHMDB
Linalool 3,7-oxideHMDB
Linalool oxide pyranosideHMDB
tetrahydro-2,2,6-Trimethyl-6-vinyl-2H-pyran-3-olHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name6-ethenyl-2,2,6-trimethyloxan-3-ol
Traditional Name6-ethenyl-2,2,6-trimethyloxan-3-ol
CAS Registry Number14049-11-7
SMILES
CC1(C)OC(C)(CCC1O)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
InChI KeyBCTBAGTXFYWYMW-UHFFFAOYSA-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
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point223.00 to 224.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3992 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.729 (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]+138.35631661259
DarkChem[M-H]-135.37231661259
DeepCCS[M+H]+141.71730932474
DeepCCS[M-H]-137.8930932474
DeepCCS[M-2H]-175.44730932474
DeepCCS[M+Na]+150.98530932474
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
Cnidiol CCC1(C)OC(C)(CCC1O)C=C1681.0Standard polar33892256
Cnidiol CCC1(C)OC(C)(CCC1O)C=C1143.4Standard non polar33892256
Cnidiol CCC1(C)OC(C)(CCC1O)C=C1160.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cnidiol C,1TMS,isomer #1C=CC1(C)CCC(O[Si](C)(C)C)C(C)(C)O11252.6Semi standard non polar33892256
Cnidiol C,1TBDMS,isomer #1C=CC1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O11490.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cnidiol C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-82ac429313d987d6c6432017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cnidiol C GC-MS (1 TMS) - 70eV, Positivesplash10-00or-9820000000-9743b7c8b441a54d7e372017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cnidiol C 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 - Cnidiol C 10V, Positive-QTOFsplash10-00di-2900000000-7d503b1a5e93e182f71d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 20V, Positive-QTOFsplash10-0fzj-9400000000-aa02d627bea5749410652016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 40V, Positive-QTOFsplash10-0ldr-9000000000-5be74a3b77b5060493092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 10V, Negative-QTOFsplash10-014i-1900000000-daff00d57437e851415c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 20V, Negative-QTOFsplash10-014i-6900000000-ca6c09b40b7945d8ed842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 40V, Negative-QTOFsplash10-014i-9000000000-4e7a653f716f22157f7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 10V, Positive-QTOFsplash10-00y0-9600000000-7b6fa02aa6435b8378972021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 20V, Positive-QTOFsplash10-0a4i-9100000000-18150662edbd1892e3cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 40V, Positive-QTOFsplash10-0fr6-9000000000-d919d901703fa2e6b26e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 10V, Negative-QTOFsplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 20V, Negative-QTOFsplash10-066r-7900000000-27d740975abbc5dd710f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cnidiol C 40V, Negative-QTOFsplash10-066r-9700000000-d018480f2e7db05adc2a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB014038
KNApSAcK IDC00010325
Chemspider ID24591
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26396
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1378061
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.. .