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
Similar Structures

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-8da6e151fea92abe412a2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kg-6900000000-2069d91b82e6511da0ae2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9200000000-6695f41d1b443f4da5982016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3f94da9b260ed91041b82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-7afc8b9366085d67da732016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007n-4900000000-d38de494cceadf7b6a172016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-797743ba698bddb677b12021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-d9210597b39735810ebf2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-2900000000-4ac82453126eb07d119f2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-022c-0900000000-3c6a17c1864038197fc52021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-2900000000-7fc87120284ef620e86a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-7900000000-3e0424c46a79abc4667d2021-09-24View Spectrum

Food Sources

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

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

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