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Showing NP-Card for 4-Pyridoxic acid (NP0000239)

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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-08-19 23:57:58 UTC
NP-MRD IDNP0000239
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Pyridoxic acid
Description4-Pyridoxic acid is a member of the class of compounds known as methylpyridines. More specifically it is a 2-methylpyridine derivative substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) and is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced even further in persons with a riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-Pyridoxic acid can be further broken down by the gut microflora via the enzyme known as 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four-electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide (NAD) as a cofactor.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000239 (4-Pyridoxic acid)

4-Pyridoxic acid.mol
  Mrv1652303182019222D          

 13 13  0  0  0  0            999 V2000
   -0.3582    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
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3D MOL for NP0000239 (4-Pyridoxic acid)

HMDB0000017
     RDKit          3D
4-Pyridoxic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.9433   -1.5479   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.0265   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.9363   -0.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.5162   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.2666   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    0.0186    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -0.1083   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.6499    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    2.0424    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    2.1590    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    3.2566    0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    0.2117    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    1.1948    0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -2.6238    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.6165   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.0368    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -2.2094   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.1982    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.4345    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.3404   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    3.7899   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.9886    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 12  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
 11 21  1  0
 13 22  1  0
M  END
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3D SDF for NP0000239 (4-Pyridoxic acid)

4-Pyridoxic acid.mol
  Mrv1652303182019222D          

 13 13  0  0  0  0            999 V2000
   -0.3582    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC=C(CO)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

> <INCHI_KEY>
HXACOUQIXZGNBF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO4

> <MOLECULAR_WEIGHT>
183.1614

> <EXACT_MASS>
183.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.185817118123126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.7503333510578963

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.91317833557911

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5470192618835608

> <JCHEM_PKA_STRONGEST_BASIC>
4.090673374822506

> <JCHEM_POLAR_SURFACE_AREA>
90.65000000000002

> <JCHEM_REFRACTIVITY>
44.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0000239 (4-Pyridoxic acid)

HMDB0000017
     RDKit          3D
4-Pyridoxic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.9433   -1.5479   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.0265   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.9363   -0.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.5162   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.2666   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    0.0186    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -0.1083   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.6499    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    2.0424    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    2.1590    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    3.2566    0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    0.2117    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    1.1948    0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -2.6238    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.6165   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.0368    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -2.2094   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.1982    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.4345    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.3404   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    3.7899   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.9886    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 12  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
 11 21  1  0
 13 22  1  0
M  END
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PDB for NP0000239 (4-Pyridoxic acid)

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4-Pyridoxic acid.mol                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.669   1.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667   0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667  -0.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.000   0.388   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.335  -0.380   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.669  -1.923   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.664  -2.694   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.999  -1.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.332  -2.697   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.000  -0.386   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.335   0.383   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.003   2.694   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.664   2.697   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11    2                                                  
CONECT   11   10                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for NP0000239 (4-Pyridoxic acid)

COMPND    HMDB0000017
HETATM    1  C1  UNL     1      -2.943  -1.548  -0.144  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.581  -1.027  -0.322  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.536  -1.936  -0.591  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.728  -1.516  -0.501  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.159  -0.267  -0.154  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.546   0.019   0.257  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.550  -0.108  -0.683  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.146   0.650   0.111  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.404   2.042   0.251  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.821   2.159   0.320  1.00  0.00           O  
HETATM   11  O3  UNL     1      -0.027   3.257   0.328  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.191   0.212   0.016  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.179   1.195   0.284  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.841  -2.624   0.295  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.621  -1.616  -0.943  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.365  -1.037   0.806  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.568  -2.209  -0.749  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.788  -1.198   0.739  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.801   0.435   1.205  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.351   0.340  -0.236  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.439   3.790  -0.494  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.140   0.989   0.205  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   12
CONECT    3    4
CONECT    4    5    5   17
CONECT    5    6    8
CONECT    6    7   18   19
CONECT    7   20
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   21
CONECT   12   13
CONECT   13   22
END
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SMILES for NP0000239 (4-Pyridoxic acid)

CC1=NC=C(CO)C(C(O)=O)=C1O
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INCHI for NP0000239 (4-Pyridoxic acid)

InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
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View in JSmol
Synonyms
ValueSource
2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridineChEBI
3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acidChEBI
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acidChEBI
4-Pyridoxinecarboxylic acidChEBI
4-Pyridoxinic acidChEBI
4-PyridoxinsaeureChEBI
4-Pyridoxylic acidChEBI
Pyridoxic acidChEBI
3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylateGenerator
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinateGenerator
4-PyridoxinecarboxylateGenerator
4-PyridoxinateGenerator
4-PyridoxylateGenerator
PyridoxateGenerator
4-PyridoxateGenerator
3-Hydroxy-5-(hydroxymethyl)-2-methyl-isonicotinateHMDB
3-Hydroxy-5-(hydroxymethyl)-2-methyl-isonicotinic acidHMDB
3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinateHMDB
3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acidHMDB
3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeureHMDB
4 Pyridoxinic acidHMDB
Pyridoxinecarboxylic acidHMDB
4 Pyridoxylic acidHMDB
4 Pyridoxic acidHMDB
Chemical FormulaC8H9NO4
Average Mass183.1614 Da
Monoisotopic Mass183.05316 Da
IUPAC Name3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
Traditional Namepyridoxic acid
CAS Registry Number82-82-6
SMILES
CC1=NC=C(CO)C(C(O)=O)=C1O
InChI Identifier
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
InChI KeyHXACOUQIXZGNBF-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)V.dorna832021-09-03View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)V.dorna832021-09-03View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-07-30View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Varshavi.d262021-07-30View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-07-30View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Varshavi.d262021-07-30View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)Varshavi.d262021-07-30View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)V.dorna832021-07-29View Spectrum
Species
Species of Origin
Species NameSourceReference
Ailuropoda melanoleucaLOTUS Database
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Hydroxypyridine
  • Methylpyridine
  • Vinylogous acid
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic alcohol
  • Organic nitrogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point247 - 248 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4337 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.71 g/LALOGPS
logP-0.08ALOGPS
logP-0.75ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.55ChemAxon
pKa (Strongest Basic)4.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.65 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.55 m³·mol⁻¹ChemAxon
Polarizability17.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000017
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021874
KNApSAcK IDC00052160
Chemspider ID6467
KEGG Compound IDC00847
BioCyc IDCPD-1112
BiGG ID36190
Wikipedia LinkNot Available
METLIN ID239
PubChem Compound6723
PDB IDNot Available
ChEBI ID17405
Good Scents IDrw1699441
References
General References
  1. Huang YC, Lan PH, Cheng CH, Lee BJ, Kan MN: Vitamin B6 intakes and status of mechanically ventilated critically ill patients in Taiwan. Eur J Clin Nutr. 2002 May;56(5):387-92. [PubMed:12001008 ]
  2. Kodentsova VM, Vrzhesinskaia OA, Sokol'nikov AA, Beketova NA, Spirichev VB: [The effect of riboflavin supply on metabolism of water-soluble vitamins]. Vopr Med Khim. 1993 Sep-Oct;39(5):29-33. [PubMed:8279138 ]
  3. Masse PG, Mahuren JD, Tranchant C, Dosy J: B-6 vitamers and 4-pyridoxic acid in the plasma, erythrocytes, and urine of postmenopausal women. Am J Clin Nutr. 2004 Oct;80(4):946-51. [PubMed:15447904 ]
  4. Huang YC, Chang HH, Huang SC, Cheng CH, Lee BJ, Cheng SY, Su KH: Plasma pyridoxal 5'-phosphate is a significant indicator of immune responses in the mechanically ventilated critically ill. Nutrition. 2005 Jul-Aug;21(7-8):779-85. [PubMed:15975484 ]
  5. Ericson KL, Mahuren JD, Zubovic YM, Coburn SP: Use of chlorite to improve HPLC detection of pyridoxal 5'-phosphate. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Sep 5;823(2):218-20. [PubMed:16054880 ]
  6. Driskell JA, Chrisley BM: Plasma B-6 vitamer and plasma and urinary 4-pyridoxic acid concentrations in young women as determined using high performance liquid chromatography. Biomed Chromatogr. 1991 Sep;5(5):198-201. [PubMed:1742549 ]
  7. Chiang EP, Smith DE, Selhub J, Dallal G, Wang YC, Roubenoff R: Inflammation causes tissue-specific depletion of vitamin B6. Arthritis Res Ther. 2005;7(6):R1254-62. Epub 2005 Sep 13. [PubMed:16277678 ]
  8. Rybak ME, Pfeiffer CM: Clinical analysis of vitamin B(6): determination of pyridoxal 5'-phosphate and 4-pyridoxic acid in human serum by reversed-phase high-performance liquid chromatography with chlorite postcolumn derivatization. Anal Biochem. 2004 Oct 15;333(2):336-44. [PubMed:15450810 ]
  9. Huang YC, Chang SJ, Chiu YT, Chang HH, Cheng CH: The status of plasma homocysteine and related B-vitamins in healthy young vegetarians and nonvegetarians. Eur J Nutr. 2003 Apr;42(2):84-90. [PubMed:12638029 ]
  10. Midttun O, Hustad S, Solheim E, Schneede J, Ueland PM: Multianalyte quantification of vitamin B6 and B2 species in the nanomolar range in human plasma by liquid chromatography-tandem mass spectrometry. Clin Chem. 2005 Jul;51(7):1206-16. [PubMed:15976101 ]
  11. Chang SJ, Huang YC, Hsiao LJ, Lee YC, Hsuen SY: Determination of vitamin B-6 estimated average requirement and recommended dietary allowance for children aged 7-12 years using vitamin B-6 intake, nutritional status and anthropometry. J Nutr. 2002 Oct;132(10):3130-4. [PubMed:12368406 ]