Tectorigenin 4'-sulfate (CHEM041648)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:36:20 UTC
Update Date2016-11-09 01:22:31 UTC
Accession NumberCHEM041648
Identification
Common NameTectorigenin 4'-sulfate
ClassSmall Molecule
DescriptionTectorigenin 4'-sulfate is a polyphenol metabolite detected in biological fluids (PMID: 20428313).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tectorigenin 4'-sulfuric acidGenerator
Tectorigenin 4'-sulphateGenerator
Tectorigenin 4'-sulphuric acidGenerator
[4-(5,7-Dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonateHMDB
[4-(5,7-Dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulphonateHMDB
[4-(5,7-Dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulphonic acidHMDB
Chemical FormulaC16H12O9S
Average Molecular Mass380.326 g/mol
Monoisotopic Mass380.020 g/mol
CAS Registry NumberNot Available
IUPAC Name[4-(5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid
Traditional Name[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl)phenyl]oxidanesulfonic acid
SMILESCOC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(OS(O)(=O)=O)C=C1
InChI IdentifierInChI=1S/C16H12O9S/c1-23-16-11(17)6-12-13(15(16)19)14(18)10(7-24-12)8-2-4-9(5-3-8)25-26(20,21)22/h2-7,17,19H,1H3,(H,20,21,22)
InChI KeyYCLRZPRGSLQMFZ-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
  • Hydroxyisoflavonoid
  • Chromone
  • Phenylsulfate
  • Benzopyran
  • 1-benzopyran
  • Arylsulfate
  • Phenoxy compound
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Sulfuric acid ester
  • Benzenoid
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • 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 Solubility0.28 g/LALOGPS
logP0.96ALOGPS
logP2.44ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.14 m³·mol⁻¹ChemAxon
Polarizability35.21 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0649000000-f3f21d6cc1aab1336c2cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0l0t-1333930000-f1c3f16bf1908d3aecf8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0119000000-39f8376ae433c41b05e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gx0-0159000000-0ced25d1b7b812400ff8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xr-9780000000-cb865f5d4ffc1f6ee7d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-17dcea06c8aa0ae06657Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0032-0093000000-30a99d21019a76130139Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2190000000-d8e37537f384c2ef6386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-0009000000-273dc83eaf174ac7103eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0009000000-197467336a9507c24e6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5297000000-2890fe97e51bbc60794eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-9117ee743b6a673ce5a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-48d106283f8b84ea7f35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-0090000000-46db6698b15862af440dSpectrum
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 IDHMDB0041777
FooDB IDFDB029950
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777649
ChEBI IDNot Available
PubChem Compound ID131753206
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8.