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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 22:11:48 UTC
Update Date2017-12-08 07:08:12 UTC
HMDB IDHMDB0130069
Secondary Accession NumbersNone
Metabolite Identification
Common Name{[1-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butan-2-yl]oxy}sulfonic acid
Description{[1-hydroxy-1-(1-oxo-1h-isochromen-3-yl)butan-2-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(1,2-dihydroxybutyl)-1h-isochromen-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
Thumb
Synonyms
ValueSource
{[1-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butan-2-yl]oxy}sulfonateGenerator
{[1-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butan-2-yl]oxy}sulphonateGenerator
{[1-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butan-2-yl]oxy}sulphonic acidGenerator
Chemical FormulaC13H14O7S
Average Molecular Weight314.31
Monoisotopic Molecular Weight314.046023965
IUPAC Name{[1-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butan-2-yl]oxy}sulfonic acid
Traditional Name[1-hydroxy-1-(1-oxoisochromen-3-yl)butan-2-yl]oxysulfonic acid
CAS Registry NumberNot Available
SMILES
CCC(OS(O)(=O)=O)C(O)C1=CC2=CC=CC=C2C(=O)O1
InChI Identifier
InChI=1S/C13H14O7S/c1-2-10(20-21(16,17)18)12(14)11-7-8-5-3-4-6-9(8)13(15)19-11/h3-7,10,12,14H,2H2,1H3,(H,16,17,18)
InChI KeyDMLZEXZZNHDWLB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsocoumarins and derivatives
Sub ClassNot Available
Direct ParentIsocoumarins and derivatives
Alternative Parents
Substituents
  • Isocoumarin
  • Benzopyran
  • 2-benzopyran
  • Pyranone
  • Pyran
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Benzenoid
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Aromatic alcohol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • 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
logP-0.25ALOGPS
logP-0.22ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.75 m³·mol⁻¹ChemAxon
Polarizability29.45 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0002-5392000000-471c8edb46827b63c151View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2920000000-106dce687b4f46c70880View in MoNA
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
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.