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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 00:43:31 UTC
Update Date2019-11-12 17:21:32 UTC
HMDB IDHMDB0128283
Secondary Accession NumbersNone
Metabolite Identification
Common Name[3,5-dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulfonic acid
Description[3,5-dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-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?1563875367
Synonyms
ValueSource
[3,5-Dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulfonateGenerator
[3,5-Dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulphonateGenerator
[3,5-Dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulphonic acidGenerator
Chemical FormulaC18H26O17S
Average Molecular Weight546.45
Monoisotopic Molecular Weight546.089070551
IUPAC Name[3,5-dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulfonic acid
Traditional Name[3,5-dihydroxy-2-(hydroxymethyl)-6-{1,2,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-4-oxocyclohexa-2,5-dien-1-yl}oxan-4-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(C(O)C(OS(O)(=O)=O)C1O)C1(O)C(O)=CC(=O)C(C(O)C2OCC(O)C(O)C2O)=C1O
InChI Identifier
InChI=1S/C18H26O17S/c19-2-6-10(24)15(35-36(30,31)32)13(27)17(34-6)18(29)7(22)1-4(20)8(16(18)28)11(25)14-12(26)9(23)5(21)3-33-14/h1,5-6,9-15,17,19,21-29H,2-3H2,(H,30,31,32)
InChI KeyRPSKNQIHRVIPQI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Monosaccharide
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Oxane
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Tertiary alcohol
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Dialkyl ether
  • Enol
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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-2ALOGPS
logP-8.3ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area301.43 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity110.49 m³·mol⁻¹ChemAxon
Polarizability47.82 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0kl0-6540019000-889eb7084221688d3e8bJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0mti-5623950000-782b0e3b045b2c5e5be7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0113290000-1992ad5194449be8cd17JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fs-3933560000-a0ee3f153cf6e025e13cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wtc-3904110000-ba29fa46c5ac16a01842JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-0439070000-87e115ea8645fb08abedJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01rx-3974120000-5a817ee837c9175c6ca7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9770000000-0a770e8b1f17201ec514JSpectraViewer
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.