Myrcenol
precursor
Showing entry for Myrcenol
Identification
- PhytoHub ID
- PHUB000068
- Name
- Myrcenol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 152.237
- Monoisotopic Mass
- 152.120115135
- Chemical Formula
- C10H16O
- IUPAC Name
- (2Z)-2-methyl-6-methylideneocta-2,7-dien-1-ol
- InChI Key
- IEVYLQISZQFFGA-YFHOEESVSA-N
- InChI Identifier
InChI=1S/C10H16O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,1-2,5-6,8H2,3H3/b10-7-
- SMILES
C\C(CO)=C\CCC(=C)C=C
- Structure
Structure for Myrcenol
Calculated Properties
- Solubility (ALOGPS)
- 5.96e-01 g/l
- LogS (ALOGPS)
- -2.41
- LogP (ALOGPS)
- 2.69
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 20.23
- Refractivity
- 50.1537
- Polarizability
- 18.54113863973876
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.079706837139099
- pKa (strongest acidic)
- 16.64401729049131
- Number of Rings
- 0
- 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
- Acyclic monoterpenoids
- Alternative Parent Names
- ["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000133 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005732 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006591 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006607 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006682 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show |
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