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Showing Compound Kamolonol (FDB018533)

Record Information
Version1.0
Creation date2010-04-08 22:13:46 UTC
Update date2019-11-26 03:16:17 UTC
Primary IDFDB018533
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameKamolonol
DescriptionKamolonol 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). Kamolonol has been detected, but not quantified in, green vegetables and herbs and spices. This could make kamolonol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Kamolonol.
CAS Number94898-76-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0067 g/LALOGPS
logP4.14ALOGPS
logP3.84ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity110.41 m³·mol⁻¹ChemAxon
Polarizability43.56 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H30O5
IUPAC name7-[(4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one
InChI IdentifierInChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3
InChI KeyXYUJBOZUFFMPGO-UHFFFAOYSA-N
Isomeric SMILESCC1CC(O)C2(C)C(C)C(=O)CCC2C1(C)COC1=CC2=C(C=CC(=O)O2)C=C1
Average Molecular Weight398.492
Monoisotopic Molecular Weight398.20932407
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
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Cyclic alcohol
  • Cyclic ketone
  • Ketone
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSKamolonol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-1509000000-42f915d649ac8e3cc7b7Spectrum
Predicted GC-MSKamolonol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-1231900000-dc185841e939bba99296Spectrum
Predicted GC-MSKamolonol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0029000000-a20ddb8523d40eacde102015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02aj-1129000000-98bd646203c17e5114262015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5953000000-b31451b4ef5b0f36850e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0309000000-00031b2dcb11ce6408b32015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0509000000-c670c3d6b56046cd293c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-cbf001606e45c058299f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-029t-0349000000-c7f22237f9e958276fda2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0296000000-59d8bd8e56f4e63e2cea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-2930000000-5ae862d9816cc5acd1b72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-0409000000-8d51da64fbad52d98e9d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fs-0609000000-07faf796c07939f228bc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0903000000-5b21da07cbc9e32567b72021-09-23View 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 IDHMDB39036
CRC / DFC (Dictionary of Food Compounds) IDCLV97-B:LLM44-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00037365
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