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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:52:03 UTC
Update Date2022-03-07 02:54:17 UTC
HMDB IDHMDB0034936
Secondary Accession Numbers
  • HMDB34936
Metabolite Identification
Common NameDulxanthone H
DescriptionDulxanthone H 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 H has been detected, but not quantified in, fruits. This could make dulxanthone H a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dulxanthone H.
Structure
Data?1563862638
SynonymsNot Available
Chemical FormulaC22H22O8
Average Molecular Weight414.4053
Monoisotopic Molecular Weight414.13146768
IUPAC Name7-hydroxy-5,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
Traditional Name7-hydroxy-5,9,10,12-tetramethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one
CAS Registry Number263249-36-1
SMILES
COC1=C(OC)C2=C(C(O)=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC
InChI Identifier
InChI=1S/C22H22O8/c1-22(2)8-7-10-16(26-4)14-15(24)13-11(23)9-12(25-3)18(27-5)19(13)29-20(14)21(28-6)17(10)30-22/h7-9,23H,1-6H3
InChI KeyZDTZJKWWYCZWNK-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous ester
  • Vinylogous acid
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Point195.9 - 196.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.012 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.35ALOGPS
logP3.58ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity109.04 m³·mol⁻¹ChemAxon
Polarizability42.79 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]+195.04331661259
DarkChem[M-H]-193.99231661259
DeepCCS[M+H]+192.26630932474
DeepCCS[M-H]-189.8730932474
DeepCCS[M-2H]-222.86930932474
DeepCCS[M+Na]+198.17930932474
AllCCS[M+H]+196.232859911
AllCCS[M+H-H2O]+193.532859911
AllCCS[M+NH4]+198.832859911
AllCCS[M+Na]+199.532859911
AllCCS[M-H]-203.232859911
AllCCS[M+Na-2H]-203.232859911
AllCCS[M+HCOO]-203.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dulxanthone HCOC1=C(OC)C2=C(C(O)=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC4792.0Standard polar33892256
Dulxanthone HCOC1=C(OC)C2=C(C(O)=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC3299.5Standard non polar33892256
Dulxanthone HCOC1=C(OC)C2=C(C(O)=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC3354.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dulxanthone H,1TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC)C4=C(OC(C)(C)C=C4)C(OC)=C3OC2=C1OC3177.4Semi standard non polar33892256
Dulxanthone H,1TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC)C4=C(OC(C)(C)C=C4)C(OC)=C3OC2=C1OC3379.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone H GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-0319100000-1e073663a488b46fcca02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone H GC-MS (1 TMS) - 70eV, Positivesplash10-00di-1020900000-6d1d1db8ee7a268c7cb62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone H 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 H 10V, Positive-QTOFsplash10-014i-0000900000-8783328ffb71dc3a1f232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 20V, Positive-QTOFsplash10-014i-0005900000-bec91d9da96e621a34582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 40V, Positive-QTOFsplash10-066r-2009000000-695872d3e994321ac0422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 10V, Negative-QTOFsplash10-03di-0000900000-b80f7bbcb06f1ea846912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 20V, Negative-QTOFsplash10-03di-0005900000-b8f409957ffd7e6c203a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 40V, Negative-QTOFsplash10-066r-0009000000-2cbb2f0cd3954d7fcf082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 10V, Negative-QTOFsplash10-03di-0000900000-d922f1a2e2b71bb5cdce2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 20V, Negative-QTOFsplash10-03di-0001900000-7a07010ca00953273feb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 40V, Negative-QTOFsplash10-01c3-0009000000-ce12c1467c4842398b172021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 10V, Positive-QTOFsplash10-014i-0000900000-75a47bd9cca39a5bd6c52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 20V, Positive-QTOFsplash10-014i-0000900000-b1e4247e2f5c1834ee432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone H 40V, Positive-QTOFsplash10-00kb-0109000000-60d1b09dc39b88aecf812021-09-24Wishart 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 IDFDB013528
KNApSAcK IDC00046724
Chemspider ID8725098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10549707
PDB IDNot Available
ChEBI ID176038
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1846481
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.. .