Record Information
Version1.0
Creation date2010-04-08 22:11:52 UTC
Update date2019-11-26 03:11:39 UTC
Primary IDFDB015480
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,5,8-Megastigmatrien-7-one
DescriptionFrom Rosa damascena and many other sources. 3,5,8-Megastigmatrien-7-one is found in many foods, some of which are herbs and spices, tea, common grape, and green vegetables.
CAS Number23726-93-4
Structure
Thumb
Synonyms
SynonymSource
(2e)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-oneChEBI
(e)-β-damascenonebiospider
(e)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-oneChEBI
(e)-b-DamascenoneGenerator
(e)-beta -DamascenoneHMDB
(e)-beta-DamascenoneChEBI
(e)-β-damascenoneGenerator
β-(e)-damascenonebiospider
β-damascenonebiospider
1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-onedb_source
2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-biospider
2,6,6-Trimethyl-1-trans-crotonoyl-1,3-cyclohexadienebiospider
4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-2-en-4-onebiospider
b-(e)-DamascenoneGenerator
b-Damascenonedb_source
beta -(e)-DamascenoneHMDB
beta -DamascenoneHMDB
beta-(e)-DamascenoneChEBI
beta-Damascenonebiospider
Damascenonedb_source
Damascenone, trans-biospider
Trans-β-damascenonebiospider
trans-b-DamascenoneGenerator
trans-beta -DamascenoneHMDB
trans-beta-DamascenoneChEBI
trans-DamascenoneChEBI
trans-β-damascenoneGenerator
β-(e)-damascenoneGenerator
Predicted PropertiesNot Available
Chemical FormulaC13H18O
IUPAC name
InChI IdentifierInChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
InChI KeyPOIARNZEYGURDG-FNORWQNLSA-N
Isomeric SMILESC\C=C\C(=O)C1=C(C)C=CCC1(C)C
Average Molecular Weight190.286
Monoisotopic Molecular Weight190.1357652
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.06%; H 9.53%; O 8.41%DFC
Melting PointNot Available
Boiling PointBp13 116-118°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID4517997
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5366074
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36572
CRC / DFC (Dictionary of Food Compounds) IDKCQ14-A:KCQ14-A
EAFUS ID3741
Dr. Duke IDDAMASCENONE|BETA-DAMASCENONE
BIGG IDNot Available
KNApSAcK IDC00035536
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID23726-93-4
GoodScent IDrw1441071
SuperScent ID5366074
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti edemicDUKE
anti inflammatory35472 A substance that reduces or suppresses inflammation.DUKE
anti spasmodic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
rose
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tobacco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple.rose
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).