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Showing metabocard for Glucose 6-sulfate (HMDB0341413)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:02:11 UTC
Update Date2022-09-22 18:35:14 UTC
HMDB IDHMDB0341413
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlucose 6-sulfate
DescriptionGalactose 6-sulfate belongs to the class of organic compounds known as monosaccharide sulfates. These are monosaccharides that contain a sulfate group linked to the sugar moiety. Based on a literature review a significant number of articles have been published on Galactose 6-sulfate.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341413 (Glucose 6-sulfate)


  Mrv1652309092223392D          

 16 15  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
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3D MOL for HMDB0341413 (Glucose 6-sulfate)

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3D SDF for HMDB0341413 (Glucose 6-sulfate)

  Mrv1652309092223392D          

 16 15  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341413

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(COS(O)(=O)=O)C(O)C(O)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)

> <INCHI_KEY>
BCUVLMCXSDWQQC-UHFFFAOYSA-N

> <FORMULA>
C6H12O9S

> <MOLECULAR_WEIGHT>
260.21

> <EXACT_MASS>
260.02020314

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.447969233290152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]sulfonic acid

> <JCHEM_LOGP>
-5.35107714740068

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.254322365517183

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9796398803248598

> <JCHEM_PKA_STRONGEST_BASIC>
-3.553091114598743

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
47.3374

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,4,5-tetrahydroxy-6-oxohexyl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341413 (Glucose 6-sulfate)
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PDB for HMDB0341413 (Glucose 6-sulfate)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288  -3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.621  -4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.620  -1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.953  -2.667   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       0.619  -3.437   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -0.715  -4.207   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.151  -2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.389  -4.771   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for HMDB0341413 (Glucose 6-sulfate)
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SMILES for HMDB0341413 (Glucose 6-sulfate)
OC(COS(O)(=O)=O)C(O)C(O)C(O)C=O
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INCHI for HMDB0341413 (Glucose 6-sulfate)
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Galactose 6-sulfuric acidGenerator
Galactose 6-sulphateGenerator
Galactose 6-sulphuric acidGenerator
Chemical FormulaC6H12O9S
Average Molecular Weight260.21
Monoisotopic Molecular Weight260.02020314
IUPAC Name[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]sulfonic acid
Traditional Name(2,3,4,5-tetrahydroxy-6-oxohexyl)oxysulfonic acid
CAS Registry NumberNot Available
SMILES
OC(COS(O)(=O)=O)C(O)C(O)C(O)C=O
InChI Identifier
InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)
InChI KeyBCUVLMCXSDWQQC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharide sulfates. These are monosaccharides that contain a sulfate group linked to the sugar moiety.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentMonosaccharide sulfates  
Alternative Parents
Substituents
  • Monosaccharide sulfate
    • 

  • Beta-hydroxy aldehyde
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Alkyl sulfate
    • 

  • Sulfuric acid ester
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Alpha-hydroxyaldehyde
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Aldehyde
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-5.4ChemAxon
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.34 m³·mol⁻¹ChemAxon
Polarizability21.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID387060  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound437600  
PDB IDNot Available
ChEBI IDNot Available
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  ]