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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:04:04 UTC
Update Date2022-09-22 18:35:14 UTC
HMDB IDHMDB0341418
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-O-sulfo-beta-galactose
DescriptionO3-Sulfonylgalactose, also known as 3-O-sulfO-beta-D-gal or [3oso3]galbeta, belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. O3-Sulfonylgalactose is an extremely weak basic (essentially neutral) compound (based on its pKa). A monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase.
Structure
Thumb
Synonyms
ValueSource
3-O-SulfO-beta-D-galChEBI
3-O-SulfO-beta-D-galpChEBI
[3OSO3]galbetaChEBI
beta-D-Gal6SChEBI
Sulph-CGChEBI
3-O-SulfO-b-D-galGenerator
3-O-SulfO-β-D-galGenerator
3-O-SulphO-b-D-galGenerator
3-O-SulphO-beta-D-galGenerator
3-O-SulphO-β-D-galGenerator
3-O-SulfO-b-D-galpGenerator
3-O-SulfO-β-D-galpGenerator
3-O-SulphO-b-D-galpGenerator
3-O-SulphO-beta-D-galpGenerator
3-O-SulphO-β-D-galpGenerator
b-D-Gal6SGenerator
Β-D-gal6SGenerator
Sulf-CGGenerator
O3-SulphonylgalactoseGenerator
3-O-SulfO-beta-D-galactoseMeSH
3-O-SulfogalactoseMeSH
Galactose-3-sulfateMeSH
3-O-SulfO-b-D-galactoseGenerator
3-O-SulfO-β-D-galactoseGenerator
3-O-SulphO-b-D-galactoseGenerator
3-O-SulphO-beta-D-galactoseGenerator
3-O-SulphO-β-D-galactoseGenerator
Chemical FormulaC6H12O9S
Average Molecular Weight260.219
Monoisotopic Molecular Weight260.020202672
IUPAC Name[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
Traditional Name[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(OS(O)(=O)=O)[C@@]1([H])O
InChI Identifier
InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6-/m1/s1
InChI KeyHHRMGTRTCHNCRO-FDROIEKHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Oxane
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Alkyl sulfate
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.1ALOGPS
logP-4.7ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.92 m³·mol⁻¹ChemAxon
Polarizability21.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-sulfo-beta-galactose GC-MS (Non-derivatized) - 70eV, Positivesplash10-052u-9840000000-63145dead3deba4165212017-08-28Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-sulfo-beta-galactose 10V, Positive-QTOFsplash10-03dl-1190000000-d548a6ba8620941373f12017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-sulfo-beta-galactose 20V, Positive-QTOFsplash10-03dl-4790000000-38f63a4685d293e3096f2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-sulfo-beta-galactose 40V, Positive-QTOFsplash10-05fv-9100000000-ee41271ea4797a67238c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-sulfo-beta-galactose 10V, Negative-QTOFsplash10-0a4i-1190000000-29078c426af92394660a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-sulfo-beta-galactose 20V, Negative-QTOFsplash10-06vl-8940000000-245197de92caf35a2ee02017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-sulfo-beta-galactose 40V, Negative-QTOFsplash10-01po-9500000000-31cff3968a97997c02742017-07-26Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01818
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 Compound444635
PDB IDSGA
ChEBI ID65148
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub 2021 Mar 19. [PubMed:33739820 ]