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Showing Compound (3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone (FDB018540)

Record Information
Version1.0
Creation date2010-04-08 22:13:46 UTC
Update date2019-11-26 03:16:18 UTC
Primary IDFDB018540
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone
Description(3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one) (3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone has been detected, but not quantified in, herbs and spices. This could make (3'X,5'a,9'X,10'b)-O-(6-oxo-7-drimen-11-yl)umbelliferone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0008 g/LALOGPS
logP4.96ALOGPS
logP4.94ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)18.41ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity109.8 m³·mol⁻¹ChemAxon
Polarizability42.43 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H28O4
IUPAC name7-[(2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one
InChI IdentifierInChI=1S/C24H28O4/c1-15-12-19(25)22-23(2,3)10-5-11-24(22,4)18(15)14-27-17-8-6-16-7-9-21(26)28-20(16)13-17/h6-9,12-13,18,22H,5,10-11,14H2,1-4H3
InChI KeyCKZQOSCRZFMJSZ-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(=O)C2C(C)(C)CCCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1
Average Molecular Weight380.4767
Monoisotopic Molecular Weight380.198759384
Classification
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Cyclohexenone
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Ketone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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(3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gi0-3519000000-c8d8cd5207f40a21968eSpectrum
Predicted GC-MS(3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0039000000-cffb68c3721cfd0582ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03yi-4459000000-5dc7110f1545aad5b9bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02pl-6910000000-e6bda90ea54b523b97f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0309000000-cc2b4668c842f58804172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-0609000000-54ef359ab41f8ece8bed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-53ba6d96bb82c963d4532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-27af3493aa773bcf1b772021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-0729000000-066d484cd70a51a538c12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0910000000-bea1b4019163ad7905b92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03yi-0649000000-f663d025c3fa6c2ff0182021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-1839000000-121f45a00e344486eec42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vr-4921000000-d367b9faefc7d114dedf2021-09-24View 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 IDHMDB39043
CRC / DFC (Dictionary of Food Compounds) IDLLN64-W:LLN73-Y
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
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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