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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 14:43:46 UTC
Update Date2019-11-12 17:21:59 UTC
HMDB IDHMDB0129396
Secondary Accession NumbersNone
Metabolite Identification
Common Name[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid
Description[3-(2h-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(2h-1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-methoxy-1-benzofuran-5-yl)propan-1-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.
Structure
Data?1563875510
Synonyms
ValueSource
[3-(2H-1,3-Benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonateGenerator
[3-(2H-1,3-Benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulphonateGenerator
[3-(2H-1,3-Benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulphonic acidGenerator
Chemical FormulaC19H16O9S
Average Molecular Weight420.39
Monoisotopic Molecular Weight420.051503269
IUPAC Name[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid
Traditional Name3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxysulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=C(C=CC2=C1C=CO2)C(CC(=O)C1=CC2=C(OCO2)C=C1)OS(O)(=O)=O
InChI Identifier
InChI=1S/C19H16O9S/c1-24-19-12(3-5-15-13(19)6-7-25-15)17(28-29(21,22)23)9-14(20)11-2-4-16-18(8-11)27-10-26-16/h2-8,17H,9-10H2,1H3,(H,21,22,23)
InChI KeyKSJBIDMLIBLRBW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct ParentRetro-dihydrochalcones
Alternative Parents
Substituents
  • Retro-dihydrochalcone
  • Butyrophenone
  • Benzodioxole
  • Benzofuran
  • Anisole
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Heteroaromatic compound
  • Furan
  • Organic sulfuric acid or derivatives
  • Ketone
  • Ether
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.81ALOGPS
logP0.46ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area121.5 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity98.21 m³·mol⁻¹ChemAxon
Polarizability38.93 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, Positivesplash10-054k-9864200000-94401beb03ada4593efdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0101900000-f2a786b95c3db3408f10JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ri-0529300000-bb18ced507eb0eae744cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ea-4938000000-0029ef2746527c6f1b49JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fs-0792800000-348f0f50e3be193779a5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-0961000000-4d4371dfbb6aafb10641JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0910000000-4e16fc90e5857a02c2dfJSpectraViewer
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.