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Showing metabocard for Pyridin-3-yl sulfate (HMDB0304907)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 18:41:37 UTC
Update Date2021-09-29 18:41:37 UTC
HMDB IDHMDB0304907
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyridin-3-yl sulfate
Description3-hydroxypyridine sulfate(1-), also known as 3-pyridinol sulfuric acid(1-), 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. Based on a literature review very few articles have been published on 3-hydroxypyridine sulfate(1-).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304907 (Pyridin-3-yl sulfate)


  Mrv1652309292120422D          

 11 11  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  1  11  -1
M  END
Download

3D MOL for HMDB0304907 (Pyridin-3-yl sulfate)

HMDB0304907
     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3397   -0.3093    1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -0.2335    0.1684 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9199   -1.0354   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    1.3806   -0.2039 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3720   -0.8042   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.4473   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.6974   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    1.0293   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.2155    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.8934    0.8702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.2150    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    1.3136   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.9309   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    0.4887    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.1179    0.8575 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
  7 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
M  CHG  1   4  -1
M  END
Download

3D SDF for HMDB0304907 (Pyridin-3-yl sulfate)


  Mrv1652309292120422D          

 11 11  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
HMDB0304907

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]S(=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)/p-1

> <INCHI_KEY>
BDERIBJTVYFANV-UHFFFAOYSA-M

> <FORMULA>
C5H4NO4S

> <MOLECULAR_WEIGHT>
174.15

> <EXACT_MASS>
173.986652367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.01706567893196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-3-yl sulfate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-2.1794201849428005

> <ALOGPS_LOGS>
-1.19

> <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>
79.32

> <JCHEM_REFRACTIVITY>
34.752100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridin-3-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304907 (Pyridin-3-yl sulfate)

HMDB0304907
     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3397   -0.3093    1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -0.2335    0.1684 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9199   -1.0354   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    1.3806   -0.2039 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3720   -0.8042   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.4473   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.6974   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    1.0293   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.2155    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.8934    0.8702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.2150    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    1.3136   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.9309   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    0.4887    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.1179    0.8575 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
  7 12  1  0
  8 13  1  0
  9 14  1  0
 11 15  1  0
M  CHG  1   4  -1
M  END
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PDB for HMDB0304907 (Pyridin-3-yl sulfate)

HEADER    PROTEIN                                 29-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-21         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   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8                                                       
CONECT    8    7    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 HMDB0304907 (Pyridin-3-yl sulfate)

COMPND    HMDB0304907
HETATM    1  O1  UNL     1       2.340  -0.309   1.633  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.684  -0.233   0.168  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.920  -1.035  -0.052  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.946   1.381  -0.204  1.00  0.00           O1-
HETATM    5  O4  UNL     1       1.372  -0.804  -0.763  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.088  -0.447  -0.387  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.544   0.697  -0.859  1.00  0.00           C  
HETATM    8  C3  UNL     1      -1.821   1.029  -0.470  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.500   0.216   0.408  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.898  -0.893   0.870  1.00  0.00           N  
HETATM   11  C5  UNL     1      -0.650  -1.215   0.488  1.00  0.00           C  
HETATM   12  H1  UNL     1       0.015   1.314  -1.545  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.284   1.931  -0.858  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.521   0.489   0.714  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.146  -2.118   0.857  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   12
CONECT    8    9    9   13
CONECT    9   10   14
CONECT   10   11   11
CONECT   11   15
END
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SMILES for HMDB0304907 (Pyridin-3-yl sulfate)

[O-]S(=O)(=O)OC1=CN=CC=C1
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INCHI for HMDB0304907 (Pyridin-3-yl sulfate)

InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Pyridinol sulfate(1-)ChEBI
3-Pyridinol sulfuric acid(1-)Generator
3-Pyridinol sulphate(1-)Generator
3-Pyridinol sulphuric acid(1-)Generator
3-Hydroxypyridine sulfuric acid(1-)Generator
3-Hydroxypyridine sulphate(1-)Generator
3-Hydroxypyridine sulphuric acid(1-)Generator
Pyridin-3-yl sulfuric acidGenerator
Pyridin-3-yl sulphateGenerator
Pyridin-3-yl sulphuric acidGenerator
Chemical FormulaC5H4NO4S
Average Molecular Weight174.15
Monoisotopic Molecular Weight173.986652367
IUPAC Namepyridin-3-yl sulfate
Traditional Namepyridin-3-yl sulfate
CAS Registry NumberNot Available
SMILES
[O-]S(=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)/p-1
InChI KeyBDERIBJTVYFANV-UHFFFAOYSA-M
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentArylsulfates
Alternative Parents
Substituents
  • Arylsulfate
  • Pyridine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot 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-0.17ALOGPS
logP-2.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)3.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area79.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.75 m³·mol⁻¹ChemAxon
Polarizability14.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.90632859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+Na]+142.31832859911
AllCCS[M+NH4]+141.10732859911
AllCCS[M-H]-126.53132859911
AllCCS[M+Na-2H]-127.77732859911
AllCCS[M+HCOO]-129.20332859911
DeepCCS[M+H]+127.69330932474
DeepCCS[M-H]-125.21630932474
DeepCCS[M-2H]-160.92130932474
DeepCCS[M+Na]+135.3830932474

Predicted Kovats Retention Indices

Not Available
Spectra
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
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11514716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22642042
PDB IDNot Available
ChEBI ID133560
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. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]