metabolite

Showing entry for 1,4-cineol-8-en-9-ol

Identification

PhytoHub ID
PHUB001800
Name
1,4-cineol-8-en-9-ol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[2.2.1]heptane
InChI Key
MGWCZWRIXPJAHH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h1,4-7H2,2-3H3
SMILES
CC(=C)C12CCC(C)(CC1)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.49e-01 g/l
LogS (ALOGPS)
-2.79
LogP (ALOGPS)
2.74
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
9.23
Refractivity
45.407399999999996
Polarizability
18.204891499870577
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.2371439855467905
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Bicyclic monoterpenoids
Alternative Parent Names
["Dialkyl ethers", "Hydrocarbon derivatives", "Menthane monoterpenoids", "Oxacyclic compounds", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic heteropolycyclic compound", "Bicyclic monoterpenoid", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-menthane monoterpenoid", "Tetrahydrofuran"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-fdf69f1f087fbf749bd32019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-2969f9b475a43e4b4b612019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-1900000000-03fcc7e39c6ac750a0302019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-efe79781424898b51a0c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-4e5e7be8e4d23981b90d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmr-0900000000-0d4dcea803aeb6fd7c242019-02-23View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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