Showing metabocard for picolinal (MMDBc0054641)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:22:00 UTC
Update Date2024-04-30 20:55:03 UTC
Metabolite IDMMDBc0054641
Metabolite Identification
Common Namepicolinal
Description2-Pyridinecarboxaldehyde, also known as 2-picolinaldehyde or 2-pyridylformaldehyde, belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. Based on a literature review a significant number of articles have been published on 2-Pyridinecarboxaldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecb8dd8a18>


  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:0x00007fecb8dd8a18>

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:0x00007fecb8dd8a18>


  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:0x00007fecb8dd8a18>

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:0x00007fecb8dd8a18>

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:0x00007fecb8dd8a18>

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:0x00007fecb8dd8a18>

O=CC1=NC=CC=C1
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INCHI for #<Metabolite:0x00007fecb8dd8a18>

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