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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:08:18 UTC
Update Date2019-07-23 06:34:25 UTC
HMDB IDHMDB0041451
Secondary Accession Numbers
  • HMDB41451
Metabolite Identification
Common NameMusanolone F
DescriptionMusanolone F is found in fruits. Musanolone F is a constituent of Musa acuminata (dwarf banana).
Structure
Data?1563863665
Synonyms
ValueSource
2-Hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1H-phenalen-1-oneHMDB
Chemical FormulaC20H14O4
Average Molecular Weight318.3228
Monoisotopic Molecular Weight318.089208936
IUPAC Name2-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1H-phenalen-1-one
Traditional Name2-hydroxy-9-(4-hydroxy-3-methoxyphenyl)phenalen-1-one
CAS Registry Number173560-66-2
SMILES
COC1=C(O)C=CC(=C1)C1=C2C(=O)C(O)=CC3=CC=CC(C=C1)=C23
InChI Identifier
InChI=1S/C20H14O4/c1-24-17-10-12(6-8-15(17)21)14-7-5-11-3-2-4-13-9-16(22)20(23)19(14)18(11)13/h2-10,21-22H,1H3
InChI KeyGMSAUUARBZSDEJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassPhenylnaphthalenes
Direct ParentPhenylnaphthalenes
Alternative Parents
Substituents
  • Phenylnaphthalene
  • Phenalen-1-one
  • Phenalen
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Aryl ketone
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Ketone
  • Ether
  • Enol
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point182 - 183 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0057 g/LALOGPS
logP3.54ALOGPS
logP3.57ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.06ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity92.82 m³·mol⁻¹ChemAxon
Polarizability33.14 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-01p9-0092000000-289733d54fa7370b94b8JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006t-7005900000-d34986c927909f386b11JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-608201ee8ed598ee6f3dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ko-0094000000-fc4d345c728ad6b5e3fcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0191000000-23d3148aa0f57ec65687JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-0b956606ffad91aa72e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019000000-22285b7d4a69d293ed0bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fkj-1092000000-e688d8447538e3e32435JSpectraViewer | 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 IDFDB021405
KNApSAcK IDNot Available
Chemspider ID8909640
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10734307
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.. .