Carvomenthenol (4-)
precursor
Showing entry for Carvomenthenol (4-)
Identification
- PhytoHub ID
- PHUB000032
- Name
- Carvomenthenol (4-)
- Systematic Name
- Not Available
- Synonyms
- Terpineol (4-)
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (1S)-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol
- InChI Key
- WRYLYDPHFGVWKC-SNVBAGLBSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1
- SMILES
CC(C)[C@]1(O)CCC(C)=CC1
- Structure
Structure for Carvomenthenol (4-)
Calculated Properties
- Solubility (ALOGPS)
- 2.50e+00 g/l
- LogS (ALOGPS)
- -1.79
- LogP (ALOGPS)
- 2.81
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 20.23
- Refractivity
- 48.30789999999999
- Polarizability
- 18.975854030004072
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.6121113415408137
- pKa (strongest acidic)
- 19.999288199495165
- Number of Rings
- 1
- 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
- Menthane monoterpenoids
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC[C@](O[Si](C)(C)C)(C(C)C)CC1) | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | 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