Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:50:32 UTC
Update Date2022-03-07 02:54:16 UTC
HMDB IDHMDB0034914
Secondary Accession Numbers
  • HMDB34914
Metabolite Identification
Common NameDulxanthone F
DescriptionDulxanthone F 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 F has been detected, but not quantified in, fruits. This could make dulxanthone F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dulxanthone F.
Structure
Data?1563862634
Synonyms
ValueSource
5-Hydroxy-7,9,10-trimethoxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-oneHMDB
Chemical FormulaC21H20O7
Average Molecular Weight384.3793
Monoisotopic Molecular Weight384.120902994
IUPAC Name5-hydroxy-7,9,10-trimethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
Traditional Name5-hydroxy-7,9,10-trimethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one
CAS Registry Number263249-30-5
SMILES
COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O
InChI Identifier
InChI=1S/C21H20O7/c1-21(2)7-6-10-11(28-21)8-13-15(17(10)22)18(23)16-12(24-3)9-14(25-4)19(26-5)20(16)27-13/h6-9,22H,1-5H3
InChI KeyJWMHGOJQVCHOPS-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-4-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 Point152 - 153 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.021 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.68ALOGPS
logP3.73ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.58 m³·mol⁻¹ChemAxon
Polarizability40.08 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]+189.48531661259
DarkChem[M-H]-191.53431661259
DeepCCS[M+H]+184.69730932474
DeepCCS[M-H]-182.33930932474
DeepCCS[M-2H]-216.19730932474
DeepCCS[M+Na]+191.40830932474
AllCCS[M+H]+189.632859911
AllCCS[M+H-H2O]+186.532859911
AllCCS[M+NH4]+192.332859911
AllCCS[M+Na]+193.132859911
AllCCS[M-H]-195.532859911
AllCCS[M+Na-2H]-195.232859911
AllCCS[M+HCOO]-195.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dulxanthone FCOC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O4455.1Standard polar33892256
Dulxanthone FCOC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O3254.1Standard non polar33892256
Dulxanthone FCOC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O3315.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dulxanthone F,1TMS,isomer #1COC1=CC(OC)=C2C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3OC2=C1OC)OC(C)(C)C=C43135.5Semi standard non polar33892256
Dulxanthone F,1TBDMS,isomer #1COC1=CC(OC)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3OC2=C1OC)OC(C)(C)C=C43348.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone F GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gb9-0129000000-5ae83bbb8beb935512bc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone F GC-MS (1 TMS) - 70eV, Positivesplash10-0006-2021900000-c75b14e22d51a7674acf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dulxanthone F 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 F 10V, Positive-QTOFsplash10-000i-0009000000-12360167bd2c0a5ea7ca2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 20V, Positive-QTOFsplash10-000i-1009000000-f31de463badd7c23f2b42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 40V, Positive-QTOFsplash10-0hk9-4029000000-b5f2f4bccbf01f39b4232015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 10V, Negative-QTOFsplash10-001i-0009000000-ed33bc1aad280ed91ec12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 20V, Negative-QTOFsplash10-001i-0009000000-5623896111757d680b692015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 40V, Negative-QTOFsplash10-00kb-0095000000-54a61738269675bbca5d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 10V, Negative-QTOFsplash10-001i-0009000000-d07d1bbe498d0feb188e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 20V, Negative-QTOFsplash10-001i-0009000000-11fafa20a84987aaeac12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 40V, Negative-QTOFsplash10-03dr-0009000000-de648218ff56bde8fafd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 10V, Positive-QTOFsplash10-000i-0009000000-97ce302200d2a34352d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 20V, Positive-QTOFsplash10-000i-0009000000-22eb3fd9e32436fcfe4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dulxanthone F 40V, Positive-QTOFsplash10-00or-0029000000-66dc0e217135da60c5e52021-09-23Wishart 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 IDFDB013497
KNApSAcK IDC00046722
Chemspider ID8675619
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10500218
PDB IDNot Available
ChEBI ID175893
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1846321
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.. .