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Showing metabocard for N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide (HMDB0258469)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:03:20 UTC
Update Date2021-09-26 23:15:24 UTC
HMDB IDHMDB0258469
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide
DescriptionN-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide, also known as ST 22 or homocysteine-thiolactone-nicotinamide, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide 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 HMDB0258469 (N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide)

  Mrv1652309112122032D          

 15 16  0  0  0  0            999 V2000
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    0.0000   -1.6500    0.0000 O   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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
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3D MOL for HMDB0258469 (N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide)

HMDB0258469
     RDKit          3D
N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0208    0.7787    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.4578    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.0014   -0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.1228   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.5726   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.6120   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -0.2234   -1.3352 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    0.6446   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    1.5996   -1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.5919   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.0629    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.1946    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.8508   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012    0.3937   -1.6201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.2663   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.2843   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    0.1759    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -2.1329    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -1.9725   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -2.5527   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -1.2891    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    1.3260    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    1.5612    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240    0.9570   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862   -0.0974   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  4  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
M  END
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3D SDF for HMDB0258469 (N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide)

  Mrv1652309112122032D          

 15 16  0  0  0  0            999 V2000
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    0.0000   -1.6500    0.0000 O   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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258469

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1CCSC1=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O2S/c13-9(7-2-1-4-11-6-7)12-8-3-5-15-10(8)14/h1-2,4,6,8H,3,5H2,(H,12,13)

> <INCHI_KEY>
SGHZROXWLFSFNB-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O2S

> <MOLECULAR_WEIGHT>
222.26

> <EXACT_MASS>
222.046298744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.62889355916275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-oxothiolan-3-yl)pyridine-3-carboxamide

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.20500973933333339

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894827481879037

> <JCHEM_PKA_STRONGEST_BASIC>
3.615800394956835

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
57.71650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-oxothiolan-3-yl)pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258469 (N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide)

HMDB0258469
     RDKit          3D
N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0208    0.7787    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.4578    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.0014   -0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -0.1228   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.5726   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -1.6120   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -0.2234   -1.3352 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    0.6446   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    1.5996   -1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.5919   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.0629    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.1946    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.8508   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012    0.3937   -1.6201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.2663   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.2843   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    0.1759    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -2.1329    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -1.9725   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -2.5527   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -1.2891    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    1.3260    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    1.5612    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240    0.9570   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862   -0.0974   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  4  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0258469 (N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide)

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       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.897  -6.990   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.043  -5.049   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0258469 (N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide)

COMPND    HMDB0258469
HETATM    1  O1  UNL     1      -0.021   0.779   1.438  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.407   0.458   0.259  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.591  -0.001  -0.609  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.989  -0.123  -0.241  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.378  -1.573  -0.405  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.897  -1.612  -0.217  1.00  0.00           C  
HETATM    7  S1  UNL     1       4.353  -0.223  -1.335  1.00  0.00           S  
HETATM    8  C5  UNL     1       2.763   0.645  -1.269  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.384   1.600  -1.879  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.797   0.592  -0.067  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.708   1.063   0.884  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.047   1.195   0.578  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.468   0.851  -0.688  1.00  0.00           C  
HETATM   14  N2  UNL     1      -3.601   0.394  -1.620  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.280   0.266  -1.311  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.367  -0.284  -1.587  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.209   0.176   0.780  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.925  -2.133   0.413  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.170  -1.972  -1.409  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.311  -2.553  -0.563  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.192  -1.289   0.785  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.350   1.326   1.873  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.741   1.561   1.327  1.00  0.00           H  
HETATM   24  H9  UNL     1      -5.524   0.957  -0.922  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.586  -0.097  -2.050  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   16
CONECT    4    5    8   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9    9
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15
CONECT   15   25
END
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SMILES for HMDB0258469 (N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide)

O=C(NC1CCSC1=O)C1=CN=CC=C1
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INCHI for HMDB0258469 (N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide)

InChI=1S/C10H10N2O2S/c13-9(7-2-1-4-11-6-7)12-8-3-5-15-10(8)14/h1-2,4,6,8H,3,5H2,(H,12,13)
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Synonyms
ValueSource
N-(2-Oxothiolan-3-yl)pyridine-3-carboximidateHMDB
ST 22HMDB
ST-22HMDB
Homocysteine-thiolactone-nicotinamideHMDB
Chemical FormulaC10H10N2O2S
Average Molecular Weight222.26
Monoisotopic Molecular Weight222.046298744
IUPAC NameN-(2-oxothiolan-3-yl)pyridine-3-carboxamide
Traditional NameN-(2-oxothiolan-3-yl)pyridine-3-carboxamide
CAS Registry NumberNot Available
SMILES
O=C(NC1CCSC1=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H10N2O2S/c13-9(7-2-1-4-11-6-7)12-8-3-5-15-10(8)14/h1-2,4,6,8H,3,5H2,(H,12,13)
InChI KeySGHZROXWLFSFNB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Pyridine carboxylic acid or derivatives
  • Pyridinecarboxamide
  • Nicotinamide
  • Pyridine
  • Heteroaromatic compound
  • Carbothioic s-lactone
  • Thiolane
  • Thiolactone
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bta-9820000000-c366f19acc664edd192d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Tetrahydro-2-oxo-3-thienyl)-3-pyridinecarboxamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 ID149871
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound171434
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 ]