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
damascenone
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

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

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

Record IDSourceDescriptionView
JP006359MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow
LicheeFruit, Tropical fruits PublicationsShow
PineappleFruit, Tropical fruits PublicationsShow

Metabolism

No metabolism information available

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