Showing metabocard for 3-hydroxy-2-methylpyridine-5-carboxylic acid (MMDBc0055371)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:50:22 UTC
Update Date2022-08-12 20:09:21 UTC
Metabolite IDMMDBc0055371
Metabolite Identification
Common Name3-hydroxy-2-methylpyridine-5-carboxylic acid
Description5-hydroxy-6-methylpyridine-3-carboxylate, also known as 5-hydroxy-6-methylnicotinate, 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-hydroxy-6-methylpyridine-3-carboxylate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf4315cc0>


  Mrv1652306172221502D          

 11 11  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
    0.0000    0.8250    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
    1.4289   -0.0000    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fecf4315cc0>

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3D SDF for #<Metabolite:0x00007fecf4315cc0>

  Mrv1652306172221502D          

 11 11  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
    0.0000    0.8250    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
    1.4289   -0.0000    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055371

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1

> <INCHI_KEY>
NYEFWJFPBFRRKU-UHFFFAOYSA-M

> <FORMULA>
C7H6NO3

> <MOLECULAR_WEIGHT>
152.13

> <EXACT_MASS>
152.035316637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.051268004653657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.3659036496790788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.184878371224196

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8934696169331113

> <JCHEM_PKA_STRONGEST_BASIC>
6.116734275134697

> <JCHEM_POLAR_SURFACE_AREA>
73.25

> <JCHEM_REFRACTIVITY>
48.279999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf4315cc0>
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PDB for #<Metabolite:0x00007fecf4315cc0>
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       0.000   1.540   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5    6                                                       
CONECT    3    5    8                                                       
CONECT    4    1    6    8                                                  
CONECT    5    2    3    7                                                  
CONECT    6    2    4    9                                                  
CONECT    7    5   10   11                                                  
CONECT    8    3    4                                                       
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007fecf4315cc0>
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SMILES for #<Metabolite:0x00007fecf4315cc0>
CC1=C([O-])C=C(C=N1)C(O)=O
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INCHI for #<Metabolite:0x00007fecf4315cc0>
InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1
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Synonyms
ValueSource
3-Hydroxy-2-methylpyridine-5-carboxylateChEBI
5-Hydroxy-6-methylnicotinateChEBI
3-Hydroxy-2-methylpyridine-5-carboxylic acidGenerator
5-Hydroxy-6-methylnicotinic acidGenerator
5-Hydroxy-6-methylpyridine-3-carboxylic acidGenerator
Molecular FormulaC7H6NO3
Average Mass152.13
Monoisotopic Mass152.035316637
IUPAC Name5-carboxy-2-methylpyridin-3-olate
Traditional Name5-carboxy-2-methylpyridin-3-olate
CAS Registry NumberNot Available
SMILES
CC1=C([O-])C=C(C=N1)C(O)=O
InChI Identifier
InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1
InChI KeyNYEFWJFPBFRRKU-UHFFFAOYSA-M