precursor
Showing entry for Sinensal-beta
Identification
- PhytoHub ID
- PHUB000149
- Name
- Sinensal-beta
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 218.34
- Monoisotopic Mass
- 218.167065328
- Chemical Formula
- C15H22O
- IUPAC Name
- β-sinensal
- 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
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
Taxonomy
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Spectra
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 |
Metabolism
No metabolism information available