Record Information
Version1.0
Creation date2010-04-08 22:09:33 UTC
Update date2019-11-26 03:04:45 UTC
Primary IDFDB011277
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMuscomosin
DescriptionMuscomosin belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Muscomosin has been detected, but not quantified in, herbs and spices. This could make muscomosin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Muscomosin.
CAS Number99877-68-6
Structure
Thumb
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.49ALOGPS
logP2.73ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.89ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity81.28 m³·mol⁻¹ChemAxon
Polarizability31.47 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H14O6
IUPAC name4',5,7-trihydroxy-3'-methoxy-2,4-dihydrospiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1',3',5'-trien-4-one
InChI IdentifierInChI=1S/C17H14O6/c1-22-13-2-8-6-17(10(8)5-11(13)19)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3
InChI KeyUVAGPWQTXXDQIY-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=C2C(CC22COC3=CC(O)=CC(O)=C3C2=O)=C1
Average Molecular Weight314.2895
Monoisotopic Molecular Weight314.07903818
Classification
Description Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavans
Direct ParentIsoflavanones
Alternative Parents
Substituents
  • Isoflavanol
  • Isoflavanone
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.97%; H 4.49%; O 30.54%DFC
Melting PointMp 196-198°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +68 (c, 0.2 in MeOH)DFC
Spectroscopic UV Data336 (log e 3.7) (MeOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMuscomosin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000b-0940000000-e4f4c69350a03bc06f48Spectrum
Predicted GC-MSMuscomosin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-1290330000-1972b6c0c8c27d784d04Spectrum
Predicted GC-MSMuscomosin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-0446aa752f39f69d93a6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0249000000-d06b2a77b2e5c6b45fc9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lyk-2960000000-3e6dfad52cc994446cfbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-7c7169b7540bc9455826Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0139000000-46047bf6910524e12c0aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2290000000-24784f7c443ba1261d8bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0229000000-3ed0c345f9abdf6d5cbdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr2-0932000000-e4b08229381cd31f7f2cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gws-1910000000-17713f2b655fb04787beSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-2ba875095a8aafa31ef7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0129000000-0358a961e2fc55b528feSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w91-3940000000-8845a26ffce05ea3ca08Spectrum
NMRNot Available
ChemSpider ID10290002
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID21676261
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33255
CRC / DFC (Dictionary of Food Compounds) IDGMM32-K:GMM32-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference