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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 04:41:54 UTC
Update Date2019-11-12 17:21:39 UTC
HMDB IDHMDB0128565
Secondary Accession NumbersNone
Metabolite Identification
Common Name{3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid
Description{3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-4h-chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-hydroxy-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4h-chromen-4-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?1563875403
Synonyms
ValueSource
{3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonateGenerator
{3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulphonateGenerator
{3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulphonic acidGenerator
Chemical FormulaC22H22O15S
Average Molecular Weight558.46
Monoisotopic Molecular Weight558.067941182
IUPAC Name{3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid
Traditional Name{3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2O)C(O)=C1C1OC(CO)C(O)C(OS(O)(=O)=O)C1O
InChI Identifier
InChI=1S/C22H22O15S/c1-34-13-5-14-16(11(27)4-12(35-14)7-2-9(25)10(26)3-8(7)24)19(29)17(13)21-20(30)22(37-38(31,32)33)18(28)15(6-23)36-21/h2-5,15,18,20-26,28-30H,6H2,1H3,(H,31,32,33)
InChI KeyFHMRKCOIZUEKJY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonoid c-glycosides. These are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid C-glycosides
Alternative Parents
Substituents
  • Flavonoid c-glycoside
  • 7-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • Chromone
  • C-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Hydroxyquinol derivative
  • Anisole
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Monosaccharide
  • Oxane
  • Heteroaromatic compound
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • 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
logP0.15ALOGPS
logP-2.4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area249.97 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.47 m³·mol⁻¹ChemAxon
Polarizability51.73 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g4i-8200943000-700822f10b266a7fd271JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-6109530000-1ed55b7f4adccd7ddd67JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0001190000-c63383990f00967e9af3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01r6-2012690000-16783a5eb4a03dfdaad7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05oy-2339120000-a458237666a9ee702645JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0001090000-178e559bb553423f9ba3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-5109660000-c4be322663bc9908d63fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-7889260000-90af549d5de4ebf32e30JSpectraViewer
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.