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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:40 UTC
Update Date2020-02-26 21:44:25 UTC
HMDB IDHMDB0029791
Secondary Accession Numbers
  • HMDB29791
Metabolite Identification
Common NameDulciol D
DescriptionDulciol D 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. Dulciol D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Dulciol D has been detected, but not quantified in, fruits. This could make dulciol D a potential biomarker for the consumption of these foods.
Structure
Data?1582753465
SynonymsNot Available
Chemical FormulaC20H16O5
Average Molecular Weight336.338
Monoisotopic Molecular Weight336.099773622
IUPAC Name7,10-dihydroxy-8-(2-methylbut-3-en-2-yl)-6H-furo[3,2-c]xanthen-6-one
Traditional Name7,10-dihydroxy-8-(2-methylbut-3-en-2-yl)furo[3,2-c]xanthen-6-one
CAS Registry Number175617-26-2
SMILES
CC(C)(C=C)C1=C(O)C2=C(OC3=C4OC=CC4=CC=C3C2=O)C(O)=C1
InChI Identifier
InChI=1S/C20H16O5/c1-4-20(2,3)12-9-13(21)19-14(16(12)23)15(22)11-6-5-10-7-8-24-17(10)18(11)25-19/h4-9,21,23H,1H2,2-3H3
InChI KeyXYTVIOHQRFERMN-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
  • Benzofuran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Pyran
  • Furan
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point194 - 196 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP4.62ALOGPS
logP4.85ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.3ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity92.93 m³·mol⁻¹ChemAxon
Polarizability35.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1219000000-21b42ca1b11bb1fb3f73Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-084i-5605900000-d3f0ab06784f64dbf27eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-d4ef05a49401c647dfabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-3019000000-d6f22f091747669180c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-9512000000-6fb73c27a79e35f6b4f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-471fb4f01511ac16f079Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1029000000-1b3f06de4dede21b0356Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2931000000-671064888c0860bca7fdSpectrum
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 IDFDB000998
KNApSAcK IDNot Available
Chemspider ID8580179
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10404741
PDB IDNot Available
ChEBI ID65948
Food Biomarker OntologyNot Available
VMH 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.. .