Sinensal-beta
precursor
Showing entry for Sinensal-beta
Identification
- PhytoHub ID
- PHUB000149
- Name
- Sinensal-beta
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 218.34
- Monoisotopic Mass
- 218.167065328
- Chemical Formula
- C15H22O
- IUPAC Name
- (2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal
- InChI Key
- NOPLRNXKHZRXHT-YFVJMOTDSA-N
- InChI Identifier
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+
- SMILES
C\C(CC\C=C(/C)C=O)=C/CCC(=C)C=C
- Structure
Structure for Sinensal-beta
Calculated Properties
- Solubility (ALOGPS)
- 6.92e-03 g/l
- LogS (ALOGPS)
- -4.50
- LogP (ALOGPS)
- 4.81
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 8
- Polar Surface Area
- 17.07
- Refractivity
- 72.9734
- Polarizability
- 26.94294032396855
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.173217367722673
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- 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
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- Sesquiterpenoids
- Alternative Parent Names
- ["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
- External Descriptor Annotations
- ["Sesquiterpenoids (C15)", "sesquiterpenoid"]
- Substituent Names
- ["Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Farsesane sesquiterpenoid", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP005158 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005486 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005490 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006313 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006314 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Sweet orange | Fruit, Citrus | 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