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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:58:05 UTC
Update Date2019-01-11 20:00:49 UTC
HMDB IDHMDB0041298
Secondary Accession Numbers
  • HMDB41298
Metabolite Identification
Common NameMoracin N
DescriptionMoracin N is found in fruits. Moracin N is a constituent of the leaves of Morus alba (white mulberry) (famine food).
Structure
Data?1547236849
Synonyms
ValueSource
2-(3,5-Dihydroxyphenyl)-6-hydroxy-5-prenylbenzofuranHMDB
Moracin CMeSH
Chemical FormulaC19H18O4
Average Molecular Weight310.3438
Monoisotopic Molecular Weight310.120509064
IUPAC Name5-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol
Traditional Name5-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol
CAS Registry Number135248-05-4
SMILES
CC(C)=CCC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O
InChI Identifier
InChI=1S/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H3
InChI KeyWBSCSIABHGPAMC-UHFFFAOYSA-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
  • 2-phenylbenzofuran
  • Phenylbenzofuran
  • Benzofuran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point187 - 188 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP4.17ALOGPS
logP4.52ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.1 m³·mol⁻¹ChemAxon
Polarizability34.95 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, Positivesplash10-05mp-4291000000-976c310f05eff51c0632JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-03di-3010690000-f255df9f68d8553f82e8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0029000000-337ab8ce41739fa92dddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8093000000-1e41227ad42b73390feeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0670-9330000000-f2d21f0182b9ed679fcdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-b69cf0aa33ae7a62d21bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0029000000-6db35544c7d6c5269203JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-1290000000-30421957fc676ed48fefJSpectraViewer | MoNA
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
FoodDB IDFDB021215
KNApSAcK IDC00036157
Chemspider ID556664
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound641376
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.. .