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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 17:09:28 UTC
Update Date2019-11-12 17:22:29 UTC
HMDB IDHMDB0132681
Secondary Accession NumbersNone
Metabolite Identification
Common Name[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid
Description[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This sulfation-of-secondary-alcohol occurs in humans. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol.
Structure
Data?1563875952
Synonyms
ValueSource
[4,5-Dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonateGenerator
[4,5-Dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulphonateGenerator
[4,5-Dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulphonic acidGenerator
Chemical FormulaC12H16O11S
Average Molecular Weight368.31
Monoisotopic Molecular Weight368.041332509
IUPAC Name[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid
Traditional Name[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(C(OS(O)(=O)=O)C(O)C1O)C1=C(O)C=C(O)C=C1O
InChI Identifier
InChI=1S/C12H16O11S/c13-3-7-9(17)10(18)12(23-24(19,20)21)11(22-7)8-5(15)1-4(14)2-6(8)16/h1-2,7,9-18H,3H2,(H,19,20,21)
InChI KeyJLLDKRBNIRAHTP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Hexose monosaccharide
  • C-glycosyl compound
  • Benzenetriol
  • Phloroglucinol derivative
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Oxane
  • Monocyclic benzene moiety
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monosaccharide
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-1.2ALOGPS
logP-3.6ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area194.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.11 m³·mol⁻¹ChemAxon
Polarizability32.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-00bc-2503934000-10f6cc8df03d9b8a297cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3954000000-d6a82fb0a08f670c4970Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0119000000-f56d6414895a14cd6f78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fl9-3397000000-107e8d8662f8b7aacfd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-1900000000-68dad1fb351cce714bc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0119000000-83e539661cabfc96d16dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ftk-6963000000-078a5cdba48144cd3e33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01u4-6940000000-5e239f5639a0fc2efd75Spectrum
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
FooDB 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 Compound131836731
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.