Showing metabocard for 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid (MMDBc0055563)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:58:57 UTC
Update Date2022-08-12 20:09:24 UTC
Metabolite IDMMDBc0055563
Metabolite Identification
Common Name5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid
Description5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9c28390>


  Mrv1652306172221582D          

 13 13  0  0  0  0            999 V2000
    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
    0.7145    2.0625    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
    0.7145    1.2375    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
    0.0000    0.0000    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   -0.0000    0.0000 N   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
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
M  CHG  1  11  -1
M  END
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3D MOL for #<Metabolite:0x00005645c9c28390>

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3D SDF for #<Metabolite:0x00005645c9c28390>

  Mrv1652306172221582D          

 13 13  0  0  0  0            999 V2000
    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
    0.7145    2.0625    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
    0.7145    1.2375    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
    0.0000    0.0000    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   -0.0000    0.0000 N   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
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
MMDBc0055563

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C([O-])C(C(O)=O)=C(C=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/p-1

> <INCHI_KEY>
JTWNWNJMNSJYDL-UHFFFAOYSA-M

> <FORMULA>
C8H6NO4

> <MOLECULAR_WEIGHT>
180.14

> <EXACT_MASS>
180.030231257

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.048900792984796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carboxy-5-formyl-2-methylpyridin-3-olate

> <JCHEM_LOGP>
0.38134763627945817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.585262402745878

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.289801127456996

> <JCHEM_PKA_STRONGEST_BASIC>
2.6475706703452264

> <JCHEM_POLAR_SURFACE_AREA>
90.32

> <JCHEM_REFRACTIVITY>
54.864000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-5-formyl-2-methylpyridin-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9c28390>
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PDB for #<Metabolite:0x00005645c9c28390>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5    9                                                       
CONECT    3    5   10                                                       
CONECT    4    1    7    9                                                  
CONECT    5    2    3    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    4    6   11                                                  
CONECT    8    6   12   13                                                  
CONECT    9    2    4                                                       
CONECT   10    3                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for #<Metabolite:0x00005645c9c28390>
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SMILES for #<Metabolite:0x00005645c9c28390>
CC1=C([O-])C(C(O)=O)=C(C=O)C=N1
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INCHI for #<Metabolite:0x00005645c9c28390>
InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/p-1
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Synonyms
ValueSource
5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylic acidGenerator
Molecular FormulaC8H6NO4
Average Mass180.14
Monoisotopic Mass180.030231257
IUPAC Name4-carboxy-5-formyl-2-methylpyridin-3-olate
Traditional Name4-carboxy-5-formyl-2-methylpyridin-3-olate
CAS Registry NumberNot Available
SMILES
CC1=C([O-])C(C(O)=O)=C(C=O)C=N1
InChI Identifier
InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/p-1
InChI KeyJTWNWNJMNSJYDL-UHFFFAOYSA-M