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Showing metabocard for 3-O-sulfo-beta-galactose (HMDB0341418)

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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
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MOLSDFPDBSMILESInChI

MOL for HMDB0341418 (3-O-sulfo-beta-galactose)


  Mrv0541 05041411072D          

 21 21  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  6  0  0  0
  6 10  1  1  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
  5 15  1  1  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  5 20  1  6  0  0  0
  6 21  1  6  0  0  0
M  END
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3D MOL for HMDB0341418 (3-O-sulfo-beta-galactose)

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3D SDF for HMDB0341418 (3-O-sulfo-beta-galactose)

  Mrv0541 05041411072D          

 21 21  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  6  0  0  0
  6 10  1  1  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
  5 15  1  1  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  5 20  1  6  0  0  0
  6 21  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0341418

> <DATABASE_NAME>
hmdb

> <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_KEY>
HHRMGTRTCHNCRO-FDROIEKHSA-N

> <FORMULA>
C6H12O9S

> <MOLECULAR_WEIGHT>
260.219

> <EXACT_MASS>
260.020202672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.802687107019096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-4.729415807583714

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.300440238027804

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9980021667040395

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98112808794708

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
45.9152

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341418 (3-O-sulfo-beta-galactose)
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PDB for HMDB0341418 (3-O-sulfo-beta-galactose)
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   17  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    3   14   17                                             
CONECT    3    2    5    8   18                                             
CONECT    4    5    6    9   19                                             
CONECT    5    3    4   15   20                                             
CONECT    6    4   10   14   21                                             
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    2    6                                                       
CONECT   15    5   16                                                       
CONECT   16   11   12   13   15                                             
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for HMDB0341418 (3-O-sulfo-beta-galactose)
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SMILES for HMDB0341418 (3-O-sulfo-beta-galactose)
[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(OS(O)(=O)=O)[C@@]1([H])O
Download
INCHI for HMDB0341418 (3-O-sulfo-beta-galactose)
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
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View in JSmolView Stereo Labels
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  ]