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Showing metabocard for 4-Mercapto-ethyl-pyridine (HMDB0246484)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:30:10 UTC
Update Date2021-09-26 22:55:36 UTC
HMDB IDHMDB0246484
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Mercapto-ethyl-pyridine
Description4-Mercapto-ethyl-pyridine belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds. Based on a literature review a small amount of articles have been published on 4-Mercapto-ethyl-pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-mercapto-ethyl-pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Mercapto-ethyl-pyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246484 (4-Mercapto-ethyl-pyridine)

  Mrv1652309112101302D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for HMDB0246484 (4-Mercapto-ethyl-pyridine)

HMDB0246484
     RDKit          3D
4-Mercapto-ethyl-pyridine
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4151    0.3228   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -0.1992    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.1550    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.9608    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    1.0075    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    2.3544    0.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -0.0872   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -1.1825   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -1.2227   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.1656   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.6805   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -0.5097   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.4846    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -1.2436    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    1.8203    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -0.0923   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -2.0376   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -2.0668   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0246484 (4-Mercapto-ethyl-pyridine)

  Mrv1652309112101302D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246484

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC(=S)C=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NS/c1-2-6-5-7(9)3-4-8-6/h3-5H,2H2,1H3,(H,8,9)

> <INCHI_KEY>
HIJXBFJPIKJPAF-UHFFFAOYSA-N

> <FORMULA>
C7H9NS

> <MOLECULAR_WEIGHT>
139.22

> <EXACT_MASS>
139.045570468

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.483363481608459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-1,4-dihydropyridine-4-thione

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.8882163399999996

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.779709323467578

> <JCHEM_PKA_STRONGEST_BASIC>
-2.004299616408826

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
45.95039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1H-pyridine-4-thione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246484 (4-Mercapto-ethyl-pyridine)

HMDB0246484
     RDKit          3D
4-Mercapto-ethyl-pyridine
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4151    0.3228   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -0.1992    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.1550    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.9608    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    1.0075    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    2.3544    0.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -0.0872   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -1.1825   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -1.2227   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    1.1656   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.6805   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -0.5097   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.4846    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -1.2436    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    1.8203    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -0.0923   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -2.0376   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -2.0668   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0246484 (4-Mercapto-ethyl-pyridine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246484 (4-Mercapto-ethyl-pyridine)

COMPND    HMDB0246484
HETATM    1  C1  UNL     1       2.415   0.323  -0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.649  -0.199   0.562  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.181  -0.155   0.320  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.573   0.961   0.646  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.933   1.008   0.424  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.773   2.354   0.830  1.00  0.00           S  
HETATM    7  C6  UNL     1      -2.554  -0.087  -0.136  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.770  -1.183  -0.449  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.442  -1.223  -0.230  1.00  0.00           N  
HETATM   10  H1  UNL     1       1.825   1.166  -1.122  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.394   0.681  -0.324  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.505  -0.510  -1.387  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.914   0.485   1.393  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.968  -1.244   0.729  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.063   1.820   1.090  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.619  -0.092  -0.327  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.269  -2.038  -0.889  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.145  -2.067  -0.474  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5   15
CONECT    5    6    6    7
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   18
END
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SMILES for HMDB0246484 (4-Mercapto-ethyl-pyridine)

CCC1=CC(=S)C=CN1
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INCHI for HMDB0246484 (4-Mercapto-ethyl-pyridine)

InChI=1S/C7H9NS/c1-2-6-5-7(9)3-4-8-6/h3-5H,2H2,1H3,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-MercaptoethylpyridineHMDB
Chemical FormulaC7H9NS
Average Molecular Weight139.22
Monoisotopic Molecular Weight139.045570468
IUPAC Name2-ethyl-1,4-dihydropyridine-4-thione
Traditional Name2-ethyl-1H-pyridine-4-thione
CAS Registry NumberNot Available
SMILES
CCC1=CC(=S)C=CN1
InChI Identifier
InChI=1S/C7H9NS/c1-2-6-5-7(9)3-4-8-6/h3-5H,2H2,1H3,(H,8,9)
InChI KeyHIJXBFJPIKJPAF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentDihydropyridines
Alternative Parents
Substituents
  • Dihydropyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID67176104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19066657
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]