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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:09 UTC
Update Date2022-03-07 02:53:33 UTC
HMDB IDHMDB0032998
Secondary Accession Numbers
  • HMDB32998
Metabolite Identification
Common 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.
Structure
Data?1563862336
Synonyms
ValueSource
2-Methoxy-9H-xanthen-9-oneHMDB
2-Methoxy-xanthen-9-oneHMDB
2-Methoxyxanthen-9-oneHMDB
Chemical FormulaC14H10O3
Average Molecular Weight226.2274
Monoisotopic Molecular Weight226.062994186
IUPAC Name2-methoxy-9H-xanthen-9-one
Traditional Name2-methoxyxanthen-9-one
CAS Registry Number1214-20-6
SMILES
COC1=CC2=C(OC3=CC=CC=C3C2=O)C=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point134 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available142.364http://allccs.zhulab.cn/database/detail?ID=AllCCS00001138
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.41931661259
DarkChem[M-H]-153.53431661259
DeepCCS[M+H]+155.69830932474
DeepCCS[M-H]-153.3430932474
DeepCCS[M-2H]-186.22630932474
DeepCCS[M+Na]+161.79130932474
AllCCS[M+H]+148.932859911
AllCCS[M+H-H2O]+144.632859911
AllCCS[M+NH4]+152.932859911
AllCCS[M+Na]+154.032859911
AllCCS[M-H]-152.532859911
AllCCS[M+Na-2H]-151.932859911
AllCCS[M+HCOO]-151.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethoxyxanthoneCOC1=CC2=C(OC3=CC=CC=C3C2=O)C=C13074.0Standard polar33892256
2-MethoxyxanthoneCOC1=CC2=C(OC3=CC=CC=C3C2=O)C=C12122.0Standard non polar33892256
2-MethoxyxanthoneCOC1=CC2=C(OC3=CC=CC=C3C2=O)C=C12164.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyxanthone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0092-2930000000-60656bb032ab983207e92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyxanthone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyxanthone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxyxanthone Linear Ion Trap , positive-QTOFsplash10-01ot-0960000000-fcfd600c3d94d23cc1832017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 10V, Positive-QTOFsplash10-004i-0090000000-2a5c65fe5a667936fc272016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 20V, Positive-QTOFsplash10-004i-0090000000-46fe79245fabadcac7682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 40V, Positive-QTOFsplash10-0fft-3940000000-9ae565be24afc1c5c4662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 10V, Negative-QTOFsplash10-004i-0090000000-4c3cffeb3557a964a7f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 20V, Negative-QTOFsplash10-004i-0090000000-e1a4043b89eb13f946d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 40V, Negative-QTOFsplash10-0002-1920000000-b489fa6f3d2f709f4b4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 10V, Positive-QTOFsplash10-004i-0090000000-1158eb6b952d47f228592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 20V, Positive-QTOFsplash10-004i-0090000000-1158eb6b952d47f228592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 40V, Positive-QTOFsplash10-056r-5900000000-69820ec668c5b9d1a8832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 10V, Negative-QTOFsplash10-004i-0090000000-6929adb4eb50cc47a2972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 20V, Negative-QTOFsplash10-004i-0090000000-6929adb4eb50cc47a2972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyxanthone 40V, Negative-QTOFsplash10-0002-0910000000-baf14d8249616d4fa3a12021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010987
KNApSAcK IDC00038230
Chemspider ID64193
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71034
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .