Damascenone-beta
precursor
Showing entry for Damascenone-beta
Identification
- PhytoHub ID
- PHUB000040
- Name
- Damascenone-beta
- Systematic Name
- Not Available
- Synonyms
- (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
- Damascenone
- CAS Number
- Not Available
- Average Mass
- 190.286
- Monoisotopic Mass
- 190.1357652
- Chemical Formula
- C13H18O
- IUPAC Name
- (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
- InChI Key
- POIARNZEYGURDG-FNORWQNLSA-N
- InChI Identifier
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
- SMILES
C\C=C\C(=O)C1=C(C)C=CCC1(C)C
- Structure
Structure for Damascenone-beta
Calculated Properties
- Solubility (ALOGPS)
- 1.91e-01 g/l
- LogS (ALOGPS)
- -3.00
- LogP (ALOGPS)
- 4.02
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 17.07
- Refractivity
- 63.0164
- Polarizability
- 22.588273447228563
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.246642868703947
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- 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
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Enones
- Alternative Parent Names
- ["Acryloyl compounds", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "apo carotenoid monoterpenoid", "cyclic monoterpene ketone", "enone"]
- Substituent Names
- ["Acryloyl-group", "Aliphatic homomonocyclic compound", "Enone", "Hydrocarbon derivative", "Ketone", "Organic oxide"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP006359 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Lichee | Fruit, Tropical fruits | Publications | Show | |
| Pineapple | Fruit, Tropical fruits | 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