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Showing Compound 2-Methoxyxanthone (FDB010987)

Record Information
Version1.0
Creation date2010-04-08 22:09:24 UTC
Update date2019-11-26 03:04:26 UTC
Primary IDFDB010987
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methoxyxanthone
Description2-Methoxyxanthone belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 2-Methoxyxanthone has been detected, but not quantified in, fruits and herbs and spices. This could make 2-methoxyxanthone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methoxyxanthone.
CAS Number1214-20-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-Methoxy-9H-xanthen-9-oneHMDB
2-Methoxy-xanthen-9-oneHMDB
2-Methoxyxanthen-9-oneHMDB
2-methoxy-9H-xanthen-9-onebiospider
2-Methoxyxanthonedb_source
9H-Xanthen-9-one, 2-methoxy-biospider
Xanthen-9-one, 2-methoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP3.19ALOGPS
logP2.8ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity63.28 m³·mol⁻¹ChemAxon
Polarizability23.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H10O3
IUPAC name2-methoxy-9H-xanthen-9-one
InChI IdentifierInChI=1S/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3
InChI KeyDVZCOQQFPCMIPO-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(OC3=CC=CC=C3C2=O)C=C1
Average Molecular Weight226.2274
Monoisotopic Molecular Weight226.062994186
Classification
Description Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthones
Alternative Parents
Substituents
  • Xanthone
  • Chromone
  • Anisole
  • Pyranone
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.33%; H 4.46%; O 21.22%DFC
Melting PointMp 134° (129°)DFC
Boiling PointNot Available
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methoxyxanthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0092-2930000000-60656bb032ab983207e9Spectrum
Predicted GC-MS2-Methoxyxanthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methoxyxanthone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-01ot-0960000000-fcfd600c3d94d23cc1832017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-2a5c65fe5a667936fc272016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-46fe79245fabadcac7682016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fft-3940000000-9ae565be24afc1c5c4662016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-4c3cffeb3557a964a7f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-e1a4043b89eb13f946d12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1920000000-b489fa6f3d2f709f4b4c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-1158eb6b952d47f228592021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-1158eb6b952d47f228592021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-5900000000-69820ec668c5b9d1a8832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-6929adb4eb50cc47a2972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-6929adb4eb50cc47a2972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0910000000-baf14d8249616d4fa3a12021-09-24View Spectrum
NMRNot Available
ChemSpider ID64193
ChEMBL IDCHEMBL186609
KEGG Compound IDNot Available
Pubchem Compound ID71034
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32998
CRC / DFC (Dictionary of Food Compounds) IDFXR20-S:FXR22-U
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
FoodReference
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