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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:15:32 UTC

Update Date

2021-09-26 23:09:05 UTC

HMDB ID

HMDB0254808

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide

Description

N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[1-(2-oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0254808
     RDKit          3D
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide
 36 38  0  0  0  0  0  0  0  0999 V2000
    0.4682   -0.9168   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3785   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    1.4033   -0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.2588   -0.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.5492    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.0306    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.3918    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.5204    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.6490    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    0.0632   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    0.9245   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.1132   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.4416   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.6675   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.6188   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -1.7179   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425   -1.6466   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472   -0.4167    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    0.7073    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.6047    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    1.6564    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.6148    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    2.6492    0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8029   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.3320   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -1.6049   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    1.6754   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.1101    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -1.3368    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    1.4954   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.8252   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -1.6038   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -2.6610   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -2.5025   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5087   -0.3424    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674    1.6669    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 12  7  1  0
 22 13  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

  Mrv1652309112116152D          

 23 25  0  0  0  0            999 V2000
   -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 N   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
    0.0000    2.4750    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254808

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=NNC(=O)C1=CC=NC=C1)C1=CC2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N3O3/c1-11(19-20-16(21)12-6-8-18-9-7-12)14-10-13-4-2-3-5-15(13)23-17(14)22/h2-10H,1H3,(H,20,21)

> <INCHI_KEY>
UQNZJQUFLKWHHH-UHFFFAOYSA-N

> <FORMULA>
C17H13N3O3

> <MOLECULAR_WEIGHT>
307.309

> <EXACT_MASS>
307.095691291

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.743509403502188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[1-(2-oxo-2H-chromen-3-yl)ethylidene]pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.7599423823333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.858783734255528

> <JCHEM_PKA_STRONGEST_BASIC>
3.0316058106766244

> <JCHEM_POLAR_SURFACE_AREA>
80.65

> <JCHEM_REFRACTIVITY>
84.6106

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[1-(2-oxochromen-3-yl)ethylidene]pyridine-4-carbohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254808
     RDKit          3D
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide
 36 38  0  0  0  0  0  0  0  0999 V2000
    0.4682   -0.9168   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3785   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    1.4033   -0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.2588   -0.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.5492    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.0306    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.3918    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.5204    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.6490    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    0.0632   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    0.9245   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.1132   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.4416   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.6675   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.6188   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -1.7179   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425   -1.6466   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472   -0.4167    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    0.7073    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.6047    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    1.6564    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.6148    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    2.6492    0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8029   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.3320   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -1.6049   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    1.6754   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.1101    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -1.3368    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    1.4954   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.8252   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -1.6038   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -2.6610   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -2.5025   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5087   -0.3424    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674    1.6669    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 12  7  1  0
 22 13  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    2   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   13   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0254808
HETATM    1  C1  UNL     1       0.468  -0.917  -0.884  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.133   0.378  -0.472  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.616   1.403  -0.347  1.00  0.00           N  
HETATM    4  N2  UNL     1       1.996   1.259  -0.609  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.806   0.549   0.295  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.319   0.031   1.349  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.216   0.392   0.046  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.932  -0.520   0.831  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.273  -0.649   0.579  1.00  0.00           C  
HETATM   10  N3  UNL     1       6.910   0.063  -0.384  1.00  0.00           N  
HETATM   11  C7  UNL     1       6.214   0.924  -1.119  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.853   1.113  -0.926  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.582   0.442  -0.219  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.389  -0.668  -0.354  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.753  -0.619  -0.118  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.575  -1.718  -0.249  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.943  -1.647  -0.007  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.447  -0.417   0.374  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.638   0.707   0.513  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.273   0.605   0.263  1.00  0.00           C  
HETATM   21  O2  UNL     1      -3.496   1.656   0.390  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.195   1.615   0.166  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.467   2.649   0.296  1.00  0.00           O  
HETATM   24  H1  UNL     1       1.476  -0.803  -1.281  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.191  -1.332  -1.683  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.403  -1.605  -0.020  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.401   1.675  -1.470  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.485  -1.110   1.605  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.886  -1.337   1.150  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.718   1.495  -1.889  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.364   1.825  -1.555  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.932  -1.604  -0.656  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.144  -2.661  -0.547  1.00  0.00           H  
HETATM   34  H11 UNL     1      -6.600  -2.502  -0.105  1.00  0.00           H  
HETATM   35  H12 UNL     1      -7.509  -0.342   0.566  1.00  0.00           H  
HETATM   36  H13 UNL     1      -6.067   1.667   0.815  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   13
CONECT    3    4
CONECT    4    5   27
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11
CONECT   11   12   12   30
CONECT   12   31
CONECT   13   14   14   22
CONECT   14   15   32
CONECT   15   16   16   20
CONECT   16   17   33
CONECT   17   18   18   34
CONECT   18   19   35
CONECT   19   20   20   36
CONECT   20   21
CONECT   21   22
CONECT   22   23   23
END

HMDB0254808
     RDKit          3D
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide
 36 38  0  0  0  0  0  0  0  0999 V2000
    0.4682   -0.9168   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3785   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    1.4033   -0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.2588   -0.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.5492    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    0.0306    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.3918    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.5204    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.6490    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    0.0632   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    0.9245   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.1132   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.4416   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.6675   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.6188   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -1.7179   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425   -1.6466   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472   -0.4167    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    0.7073    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.6047    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    1.6564    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.6148    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    2.6492    0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.8029   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.3320   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -1.6049   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    1.6754   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.1101    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -1.3368    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    1.4954   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.8252   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -1.6038   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -2.6610   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -2.5025   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5087   -0.3424    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674    1.6669    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 12  7  1  0
 22 13  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₃N₃O₃

Average Molecular Weight

307.309

Monoisotopic Molecular Weight

307.095691291

IUPAC Name

N'-[1-(2-oxo-2H-chromen-3-yl)ethylidene]pyridine-4-carbohydrazide

Traditional Name

N'-[1-(2-oxochromen-3-yl)ethylidene]pyridine-4-carbohydrazide

CAS Registry Number

Not Available

SMILES

CC(=NNC(=O)C1=CC=NC=C1)C1=CC2=CC=CC=C2OC1=O

InChI Identifier

InChI=1S/C17H13N3O3/c1-11(19-20-16(21)12-6-8-18-9-7-12)14-10-13-4-2-3-5-15(13)23-17(14)22/h2-10H,1H3,(H,20,21)

InChI Key

UQNZJQUFLKWHHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Pyridine carboxylic acid or derivatives
Pyranone
Pyran
Pyridine
Benzenoid
Heteroaromatic compound
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.34	ALOGPS
logP	1.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	3.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.61 m³·mol⁻¹	ChemAxon
Polarizability	30.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.725	30932474
DeepCCS	[M-H]-	168.367	30932474
DeepCCS	[M-2H]-	201.254	30932474
DeepCCS	[M+Na]+	176.819	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide	CC(=NNC(=O)C1=CC=NC=C1)C1=CC2=CC=CC=C2OC1=O	3609.1	Standard polar	33892256
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide	CC(=NNC(=O)C1=CC=NC=C1)C1=CC2=CC=CC=C2OC1=O	2396.6	Standard non polar	33892256
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide	CC(=NNC(=O)C1=CC=NC=C1)C1=CC2=CC=CC=C2OC1=O	2972.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide,1TMS,isomer #1	CC(=NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C)C1=CC2=CC=CC=C2OC1=O	2825.1	Semi standard non polar	33892256
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide,1TMS,isomer #1	CC(=NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C)C1=CC2=CC=CC=C2OC1=O	2788.9	Standard non polar	33892256
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide,1TMS,isomer #1	CC(=NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C)C1=CC2=CC=CC=C2OC1=O	3964.4	Standard polar	33892256
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide,1TBDMS,isomer #1	CC(=NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2OC1=O	3083.8	Semi standard non polar	33892256
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide,1TBDMS,isomer #1	CC(=NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2OC1=O	2976.7	Standard non polar	33892256
N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide,1TBDMS,isomer #1	CC(=NN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2OC1=O	3959.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0950000000-c9f0f3bfdc595d617e10	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide 10V, Positive-QTOF	splash10-0a4i-0907000000-e23688d1dadcfac32ad3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide 20V, Positive-QTOF	splash10-052r-0900000000-86d0228c70efedce5147	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide 40V, Positive-QTOF	splash10-0550-2900000000-5a9df04dc66ff5274381	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide 10V, Negative-QTOF	splash10-0a4i-0109000000-d0fd6b8b560906ae8ede	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide 20V, Negative-QTOF	splash10-056r-7937000000-ddba86c9011040e7a619	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide 40V, Negative-QTOF	splash10-056r-3901000000-50744dba9f99740e5c87	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

795074

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

909897

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide (HMDB0254808)

MOL for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

3D MOL for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

3D SDF for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

3D-SDF for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

PDB for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

3D PDB for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

SMILES for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

INCHI for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

Structure for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

3D Structure for HMDB0254808 (N-[1-(2-Oxochromen-3-yl)ethylideneamino]pyridine-4-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra