Showing metabocard for 3-Hydroxypyridine sulfate (MMDBc0000764)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:54:27 UTC
Update Date2024-04-30 19:33:38 UTC
Metabolite IDMMDBc0000764
Metabolite Identification
Common Name3-Hydroxypyridine sulfate
Description3-Hydroxypyridine sulfate belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. 3-Hydroxypyridine sulfate is a potential urinary biomarker of whole grain intake (PMID: 27805021 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055e8c8313dd0>


  Mrv1652306032019032D          

 11 11  0  0  0  0            999 V2000
   10.3752   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897   -5.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -3.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -3.8507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9472   -3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055e8c8313dd0>

HMDB0240652
     RDKit          3D
3-Hydroxypyridine sulfate
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6349   -1.0999    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.0741    0.2833 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8665    0.8672    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.7694   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8564    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.5544   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.2929    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.5754   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480   -0.0263   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -0.8566   -1.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.1226   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.7425   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.7201    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    1.2490    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    0.1763   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.8026   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  END
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3D SDF for #<Metabolite:0x000055e8c8313dd0>


  Mrv1652306032019032D          

 11 11  0  0  0  0            999 V2000
   10.3752   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897   -5.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -3.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -3.8507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9472   -3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000764

> <DATABASE_NAME>
MIME

> <SMILES>
OS(=O)(=O)OC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)

> <INCHI_KEY>
BDERIBJTVYFANV-UHFFFAOYSA-N

> <FORMULA>
C5H5NO4S

> <MOLECULAR_WEIGHT>
175.16

> <EXACT_MASS>
174.993928819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.259993591184159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(pyridin-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.1794201849428005

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0332668016122044

> <JCHEM_PKA_STRONGEST_BASIC>
3.811434336465619

> <JCHEM_POLAR_SURFACE_AREA>
76.49000000000001

> <JCHEM_REFRACTIVITY>
35.8738

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridin-3-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x000055e8c8313dd0>

HMDB0240652
     RDKit          3D
3-Hydroxypyridine sulfate
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6349   -1.0999    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.0741    0.2833 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8665    0.8672    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.7694   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8564    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.5544   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.2929    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.5754   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480   -0.0263   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -0.8566   -1.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.1226   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.7425   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.7201    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    1.2490    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    0.1763   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.8026   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  END
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PDB for #<Metabolite:0x000055e8c8313dd0>

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  C   UNK     0      19.367  -7.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.701  -6.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.367  -8.728   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      20.701  -9.498   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.034  -7.188   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.368  -6.418   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      22.034  -8.728   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      24.701  -7.188   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      26.035  -6.418   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      25.472  -8.521   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.932  -8.521   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    7    6                                                  
CONECT    6    5    8                                                       
CONECT    7    5    4                                                       
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x000055e8c8313dd0>

COMPND    HMDB0240652
HETATM    1  O1  UNL     1       3.635  -1.100   0.190  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.521  -0.074   0.283  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.867   0.867   1.391  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.565   0.769  -1.168  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.059  -0.856   0.490  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.144  -0.554  -0.057  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.055   0.293   0.530  1.00  0.00           C  
HETATM    8  C3  UNL     1      -2.280   0.575  -0.067  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.548  -0.026  -1.272  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.680  -0.857  -1.869  1.00  0.00           N  
HETATM   11  C5  UNL     1      -0.484  -1.123  -1.270  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.621   1.743  -1.009  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.765   0.720   1.471  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.971   1.249   0.428  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.506   0.176  -1.769  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.166  -1.803  -1.811  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   12
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   13
CONECT    8    9    9   14
CONECT    9   10   15
CONECT   10   11   11
CONECT   11   16
END
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SMILES for #<Metabolite:0x000055e8c8313dd0>

OS(=O)(=O)OC1=CN=CC=C1
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INCHI for #<Metabolite:0x000055e8c8313dd0>

InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
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Synonyms
ValueSource
3-Pyridinol sulfateChEBI
3-Pyridinol sulfuric acidGenerator
3-Pyridinol sulphateGenerator
3-Pyridinol sulphuric acidGenerator
3-Hydroxypyridine sulfuric acidGenerator
3-Hydroxypyridine sulphateGenerator
3-Hydroxypyridine sulphuric acidGenerator
3-HydroxypyridinesulfateHMDB
3-HydroxypyridinesulphateHMDB
Molecular FormulaC5H5NO4S
Average Mass175.16
Monoisotopic Mass174.993928819
IUPAC Name(pyridin-3-yl)oxidanesulfonic acid
Traditional Namepyridin-3-yloxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=CN=CC=C1
InChI Identifier
InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
InChI KeyBDERIBJTVYFANV-UHFFFAOYSA-N