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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:24:28 UTC
Update Date2019-01-11 19:47:09 UTC
HMDB IDHMDB0033656
Secondary Accession Numbers
  • HMDB33656
Metabolite Identification
Common NameMulberrofuran A
DescriptionMulberrofuran A is found in fruits. Mulberrofuran A is a constituent of white mulberry (Morus alba).
Structure
Data?1547236029
SynonymsNot Available
Chemical FormulaC25H28O4
Average Molecular Weight392.4874
Monoisotopic Molecular Weight392.198759384
IUPAC Name2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-3-methoxyphenyl}-1-benzofuran-6-ol
Traditional Namemulberrofuran A
CAS Registry Number68978-04-1
SMILES
COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+
InChI KeyMQYYTNPXQXSQGM-CAOOACKPSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • Phenylbenzofuran
  • 2-phenylbenzofuran
  • Monoterpenoid
  • Methoxyphenol
  • Bicyclic monoterpenoid
  • Aromatic monoterpenoid
  • Benzofuran
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP6.2ALOGPS
logP6.32ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity118.38 m³·mol⁻¹ChemAxon
Polarizability45.17 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-4339000000-abb33e305cc62d476392JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-4100890000-09dae152df47210c69b9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0119000000-de3bf6ae9e2953bc0d03JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-5769000000-75b9e1140fe40eeaab26JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9411000000-9073c9bf5fc662ea5decJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-6be0e68188deb9e2ba04JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-b9107aa838eb85632379JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3859000000-276a6d731ebb2efb9306JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • 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
FoodDB IDFDB011758
KNApSAcK IDC00002404
Chemspider ID4444709
KEGG Compound IDC08846
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281332
PDB IDNot Available
ChEBI 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.. .