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Showing Compound (4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one (FDB013154)

Record Information
Version1.0
Creation date2010-04-08 22:10:33 UTC
Update date2019-11-26 03:08:03 UTC
Primary IDFDB013154
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one
Description(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-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 (4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one.
CAS Number237407-01-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0038 g/LALOGPS
logP5.06ALOGPS
logP5.11ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.09 m³·mol⁻¹ChemAxon
Polarizability38.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H30O3
IUPAC name(1E)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate
InChI IdentifierInChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8-
InChI KeyORVROQPLYIDWBD-VERMXVBFSA-N
Isomeric SMILESCC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C\C)C1=C
Average Molecular Weight330.4611
Monoisotopic Molecular Weight330.219494826
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
  • Sesquiterpenoid
  • Oplopane sesquiterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
Predicted GC-MS(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066v-9451000000-cd7da0f4e63d4eb13dd3Spectrum
Predicted GC-MS(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05o1-9057000000-d9738fada9b6a0a87bef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-9110000000-e30c1c7fcbcc39faa4fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9300000000-fa2663616971eb3dc7d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2059000000-52faae33fe86c577aa0d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3193000000-33d9f78249940e703a202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gc3-9180000000-a1551c505aba05c57d4a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-0197000000-37632b539082636652a02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ai-3392000000-cde68c60fd14d1381d562021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3490000000-817e8f7c7650602244f32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-0971000000-06ee1946c0ea2d81e2382021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1940000000-6c3ee6c976f1b1765ecb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9410000000-2812805ad3a36f2775292021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34632
CRC / DFC (Dictionary of Food Compounds) IDPCT06-R:HOZ29-A
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
Processing...
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