Theaspirane
precursor
Showing entry for Theaspirane
Identification
- PhytoHub ID
- PHUB000150
- Name
- Theaspirane
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 194.318
- Monoisotopic Mass
- 194.167065328
- Chemical Formula
- C13H22O
- IUPAC Name
- (2R,5R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
- InChI Key
- GYUZHTWCNKINPY-YPMHNXCESA-N
- InChI Identifier
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3/t11-,13+/m1/s1
- SMILES
C[C@@H]1CC[C@]2(O1)C(C)=CCCC2(C)C
- Structure
Structure for Theaspirane
Calculated Properties
- Solubility (ALOGPS)
- 3.19e-02 g/l
- LogS (ALOGPS)
- -3.79
- LogP (ALOGPS)
- 4.29
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 9.23
- Refractivity
- 59.9904
- Polarizability
- 23.441588155076644
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.219229363935523
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Oxolanes
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Oxolanes
- Alternative Parent Names
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxolane"]
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 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 |
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