Sabinene-hydrate (cis)
precursor
Showing entry for Sabinene-hydrate (cis)
Identification
- PhytoHub ID
- PHUB000084
- Name
- Sabinene-hydrate (cis)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (1R,2S,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol
- InChI Key
- KXSDPILWMGFJMM-GUBZILKMSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
- SMILES
CC(C)[C@]12C[[email protected]]1[C@@](C)(O)CC2
- Structure
Structure for Sabinene-hydrate (cis)
Calculated Properties
- Solubility (ALOGPS)
- 8.10e-01 g/l
- LogS (ALOGPS)
- -2.28
- LogP (ALOGPS)
- 2.12
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 20.23
- Refractivity
- 45.554399999999994
- Polarizability
- 18.640977270844665
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.9918331508592839
- pKa (strongest acidic)
- 19.131154204711283
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- 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
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Tertiary alcohol", "Thujane monoterpenoid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000248 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000321 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005799 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006595 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006609 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007383 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007542 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007562 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007933 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008386 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Sweet marjoram | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available