Shoyuflavone A (CHEM028606)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:34:12 UTC
Update Date2016-11-09 01:18:43 UTC
Accession NumberCHEM028606
Identification
Common NameShoyuflavone A
ClassSmall Molecule
DescriptionShoyuflavone A is found in herbs and spices. Shoyuflavone A is isolated from fermented soy sauce. Shoyuflavone A is produced by Aspergillus oryza
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioateHMDB
Shoyuflavone-aHMDB
Shoyuflavone aMeSH
Chemical FormulaC19H14O9
Average Molecular Mass386.309 g/mol
Monoisotopic Mass386.064 g/mol
CAS Registry Number190712-87-9
IUPAC Name2-hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid
Traditional Name2-hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}butanedioic acid
SMILESOC(C(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C19H14O9/c20-10-3-1-9(2-4-10)13-8-27-14-7-11(5-6-12(14)15(13)21)28-17(19(25)26)16(22)18(23)24/h1-8,16-17,20,22H,(H,23,24)(H,25,26)
InChI KeyBZUOOSAINABLAK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Chromone
  • Phenoxyacetate
  • 1-benzopyran
  • Benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Sugar acid
  • Beta-hydroxy acid
  • Pyran
  • Monosaccharide
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.03ALOGPS
logP1.57ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.74ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity92.14 m³·mol⁻¹ChemAxon
Polarizability36.58 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-7189000000-6b4c53fae091c815d418Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0bt9-4024029000-41937a09a88f30143a53Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0019000000-2417ee8f47c7c0c36ba5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-1049000000-76637794c8babccad4e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar9-3391000000-722f3289b54ecdf835a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-0019000000-16c6e022e339e2cc9684Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1098000000-d333209c47fd32d851d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1390000000-f31e8f7c9f4950bcf251Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-0089000000-4f85813b65947a20dfc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-6b8ab70de2220d4685baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0090000000-10a5d42fed3646a96899Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-7059000000-d243225a10430e9c1bb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0091000000-809803723b02245d0226Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0190000000-49e057df7243f3ccc5a1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034582
FooDB IDFDB013096
Phenol Explorer IDNot Available
KNApSAcK IDC00057198
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8198590
ChEBI ID172620
PubChem Compound ID10023017
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.