Back to Compounds

Showing Compound (R)-(E)-4,7-Megastigmadien-9-one (FDB014487)

Record Information
Version1.0
Creation date2010-04-08 22:11:18 UTC
Update date2018-05-29 01:12:25 UTC
Primary IDFDB014487
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-(E)-4,7-Megastigmadien-9-one
Description(R)-(E)-4,7-Megastigmadien-9-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (R)-(E)-4,7-Megastigmadien-9-one.
CAS Number24190-29-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP4.14ALOGPS
logP3.32ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)19.83ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.09 m³·mol⁻¹ChemAxon
Polarizability23.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H20O
IUPAC name(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
InChI IdentifierInChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1
InChI KeyUZFLPKAIBPNNCA-GUOLPTJISA-N
Isomeric SMILESCC(=O)\C=C\[C@H]1C(C)=CCCC1(C)C
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Cyclofarsesane sesquiterpenoid
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Ionone derivative
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(R)-(E)-4,7-Megastigmadien-9-one, non-derivatized, GC-MS Spectrumsplash10-0006-9600000000-f52514927b7c7e5bd79aSpectrum
GC-MS(R)-(E)-4,7-Megastigmadien-9-one, non-derivatized, GC-MS Spectrumsplash10-0006-9600000000-93c21f85616fb52a6763Spectrum
GC-MS(R)-(E)-4,7-Megastigmadien-9-one, non-derivatized, GC-MS Spectrumsplash10-0076-6900000000-0d604eb8b56437636516Spectrum
GC-MS(R)-(E)-4,7-Megastigmadien-9-one, non-derivatized, GC-MS Spectrumsplash10-0006-9600000000-f52514927b7c7e5bd79aSpectrum
GC-MS(R)-(E)-4,7-Megastigmadien-9-one, non-derivatized, GC-MS Spectrumsplash10-0006-9600000000-93c21f85616fb52a6763Spectrum
GC-MS(R)-(E)-4,7-Megastigmadien-9-one, non-derivatized, GC-MS Spectrumsplash10-0076-6900000000-0d604eb8b56437636516Spectrum
Predicted GC-MS(R)-(E)-4,7-Megastigmadien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fia-4900000000-9e9a8dc88676517f4055Spectrum
Predicted GC-MS(R)-(E)-4,7-Megastigmadien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0900000000-0d1ee7a07c25e0eb379a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004u-3900000000-122599cd5a3606da38582016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9400000000-5525adff7c75947a38302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-86ad4191ecec06d667eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-81ca79f706995e1f23132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aed-2900000000-e754146e5b21f942f91e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-14436e4d9ff8d032db542021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-7cd7cf4235cb00fbc0b52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmj-3900000000-b5da866d6db21994e86c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0900000000-dca766c12d151f3d74b12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-8900000000-26ead371c8e940e8859e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9600000000-ad142c26c199a3741a022021-09-24View Spectrum
NMRNot Available
ChemSpider ID4594306
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5498521
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35753
CRC / DFC (Dictionary of Food Compounds) IDJRF23-P:JRG02-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
Showing 0 to 0 of 0 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference