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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:48:18 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034030
Secondary Accession Numbers
  • HMDB34030
Metabolite Identification
Common NameDulxanthone E
DescriptionDulxanthone E belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Dulxanthone E has been detected, but not quantified in, fruits. This could make dulxanthone e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dulxanthone E.
Structure
Data?1563862498
SynonymsNot Available
Chemical FormulaC22H22O7
Average Molecular Weight398.4059
Monoisotopic Molecular Weight398.136553058
IUPAC Name5,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
Traditional Name5,9,10,12-tetramethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC
InChI Identifier
InChI=1S/C22H22O7/c1-22(2)10-9-12-16(25-4)14-15(23)11-7-8-13(24-3)19(26-5)17(11)28-20(14)21(27-6)18(12)29-22/h7-10H,1-6H3
InChI KeyDLIXREHRECIYQJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentPyranoxanthones
Alternative Parents
Substituents
  • Pyranoxanthone
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • 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 Point191 - 192 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0033 g/LALOGPS
logP3.57ALOGPS
logP3.23ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity107.06 m³·mol⁻¹ChemAxon
Polarizability41.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+191.26631661259
DarkChem[M-H]-189.8131661259
DeepCCS[M+H]+191.48530932474
DeepCCS[M-H]-189.08930932474
DeepCCS[M-2H]-222.37330932474
DeepCCS[M+Na]+197.52530932474
AllCCS[M+H]+193.132859911
AllCCS[M+H-H2O]+190.232859911
AllCCS[M+NH4]+195.832859911
AllCCS[M+Na]+196.632859911
AllCCS[M-H]-200.532859911
AllCCS[M+Na-2H]-200.432859911
AllCCS[M+HCOO]-200.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dulxanthone ECOC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC4445.2Standard polar33892256
Dulxanthone ECOC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC3221.1Standard non polar33892256
Dulxanthone ECOC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC3222.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone E GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fsi-0309000000-5035656e02b76e8bc1ed2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone E GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone E GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 10V, Positive-QTOFsplash10-0002-0009000000-fe026a9ab48b1261dd142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 20V, Positive-QTOFsplash10-0002-0009000000-03d4ca97c2971810c4a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 40V, Positive-QTOFsplash10-05ox-2009000000-f11da95b00b005b6e51b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 10V, Negative-QTOFsplash10-0002-0009000000-9a553345435463e834ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 20V, Negative-QTOFsplash10-0002-0009000000-30ddbffaea5f297cb2272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 40V, Negative-QTOFsplash10-0fr2-0079000000-f30ce51329b25773232a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 10V, Negative-QTOFsplash10-0002-0009000000-3c22c6271793cad5ce2e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 20V, Negative-QTOFsplash10-0002-0009000000-6004181721f455803e262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 40V, Negative-QTOFsplash10-004i-0009000000-00497b8e154afced5ac82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 10V, Positive-QTOFsplash10-0002-0009000000-cd69ff5f4ffaf95d0ec22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 20V, Positive-QTOFsplash10-0002-0009000000-cd69ff5f4ffaf95d0ec22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone E 40V, Positive-QTOFsplash10-053r-0009000000-950150fcd32bbebf883b2021-09-25Wishart 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 IDFDB012269
KNApSAcK IDC00039053
Chemspider ID9969807
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11795135
PDB IDNot Available
ChEBI ID172634
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.. .