Showing metabocard for picolinal (MMDBc0054641)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:22:00 UTC
Update Date2025-10-07 16:08:36 UTC
Metabolite IDMMDBc0054641
Metabolite Identification
Common Namepicolinal
Descriptionpicolinal is a pyridine derivative belonging to the class of metabolites. There is limited literature available on picolinal, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9acc387d68>


  Mrv1652306141617302D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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 N   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
    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 C   0  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9acc387d68>

HMDB0245308
     RDKit          3D
2-Pyridinecarboxaldehyde
 13 13  0  0  0  0  0  0  0  0999 V2000
    3.0447   -0.3668    0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    0.4001    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    0.2353   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.7580    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106   -0.9083    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.0593   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.9289   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    1.0527   -0.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.1884   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.4385    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -1.6912    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -0.1758   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    1.5924   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9acc387d68>


  Mrv1652306141617302D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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 N   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
    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 C   0  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054641

> <DATABASE_NAME>
MIME

> <SMILES>
O=CC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H

> <INCHI_KEY>
CSDSSGBPEUDDEE-UHFFFAOYSA-N

> <FORMULA>
C6H5NO

> <MOLECULAR_WEIGHT>
107.112

> <EXACT_MASS>
107.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.427971656167692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2-carbaldehyde

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.1426188426666666

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.515263202452973

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
30.099899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-formylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9acc387d68>

HMDB0245308
     RDKit          3D
2-Pyridinecarboxaldehyde
 13 13  0  0  0  0  0  0  0  0999 V2000
    3.0447   -0.3668    0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    0.4001    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    0.2353   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.7580    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106   -0.9083    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.0593   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.9289   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    1.0527   -0.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.1884   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.4385    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -1.6912    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -0.1758   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    1.5924   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for #<Metabolite:0x00007f9acc387d68>

HEADER    PROTEIN                                 14-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUN-16         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+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  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f9acc387d68>

COMPND    HMDB0245308
HETATM    1  O1  UNL     1       3.045  -0.367   0.787  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.359   0.400   0.068  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.931   0.235  -0.035  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.254  -0.758   0.642  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.111  -0.908   0.538  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.848  -0.059  -0.254  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.154   0.929  -0.924  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.181   1.053  -0.804  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.856   1.188  -0.476  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.833  -1.438   1.275  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.660  -1.691   1.069  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.932  -0.176  -0.339  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.754   1.592  -1.547  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   10
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8    8   13
END
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SMILES for #<Metabolite:0x00007f9acc387d68>

O=CC1=NC=CC=C1
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INCHI for #<Metabolite:0x00007f9acc387d68>

InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H
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Synonyms
ValueSource
2-PicolinaldehydeChEBI
2-PicolinealdehydeChEBI
2-PyridaldehydeChEBI
2-PyridinecarbaldehydeChEBI
2-PyridylaldehydeChEBI
2-PyridylcarboxaldehydeChEBI
2-PyridylformaldehydeChEBI
alpha-PicolinaldehydeChEBI
O-NicotinaldehydeChEBI
PicolinalChEBI
PicolinaldehydeChEBI
Picolinic aldehydeChEBI
Pyridine-2-aldehydeChEBI
Pyridine-2-carboxaldehydeChEBI
a-PicolinaldehydeGenerator
Α-picolinaldehydeGenerator
2-PyridinecarboxaldehydeChEBI
Molecular FormulaC6H5NO
Average Mass107.112
Monoisotopic Mass107.037113785
IUPAC Namepyridine-2-carbaldehyde
Traditional Name2-formylpyridine
CAS Registry NumberNot Available
SMILES
O=CC1=NC=CC=C1
InChI Identifier
InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H
InChI KeyCSDSSGBPEUDDEE-UHFFFAOYSA-N