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Showing metabocard for Pyridoxine (HMDB0000239)

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enzymes (9) Show 9 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:38 UTC
HMDB IDHMDB0000239
Secondary Accession Numbers
  • HMDB0002075
  • HMDB00239
  • HMDB02075
Metabolite Identification
Common NamePyridoxine
DescriptionPyridoxine, also known vitamin B6, is commonly found in food and is used as a dietary supplement. Pyridoxine is an essential nutrient, meaning the body cannot synthesize it, and it must be obtained from the diet. Sources in the diet include fruit, vegetables, and grain. Although pyridoxine and vitamin B6 are still frequently used as synonyms, especially by medical researchers, this practice is sometimes misleading (PMID: 2192605 ). Technically, pyridoxine is one of the compounds that can be called vitamin B6 or it is a member of the family of B6 vitamins. Healthy human blood levels of pyridoxine are 2.1 - 21.7 ng/mL. Pyridoxine is readily converted to pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids and aminolevulinic acid. Pyridoxine assists in the balancing of sodium and potassium as well as promoting red blood cell production. Therefore pyridoxine is required by the body to make amino acids, carbohydrates, and lipids. It is linked to cancer immunity and helps fight the formation of homocysteine. It has been suggested that pyridoxine might help children with learning difficulties, and may also prevent dandruff, eczema, and psoriasis. In addition, pyridoxine can help balance hormonal changes in women and aid in immune system. Lack of pyridoxine may cause anemia, nerve damage, seizures, skin problems, and sores in the mouth (Wikipedia ). Deficiency of pyridoxine, though rare because of widespread distribution in foods, leads to the development of peripheral neuritis in adults and affects the central nervous system in children (DOSE - 3rd edition). As a supplement pyridoxine is used to treat and prevent pyridoxine deficiency, sideroblastic anaemia, pyridoxine-dependent epilepsy, certain metabolic disorders, problems from isoniazid, and certain types of mushroom poisoning. Pyridoxine in combination with doxylamine is used as a treatment for morning sickness in pregnant women.
Structure
Data?1676999678
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000239 (Pyridoxine)


  Mrv1652309032023582D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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   -0.8250    0.0000 N   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   -0.4125    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
    2.1434    0.4125    0.0000 O   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   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
  2  1  1  0  0  0  0
  7  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  2  2  0  0  0  0
 11  4  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0000239 (Pyridoxine)

HMDB0000239
     RDKit          3D
Pyridoxine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.1576   -0.8297    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.7838    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -1.8891   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -1.8043   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.6120   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.5726   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.8585   -0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    0.5300    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.8144    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    2.8125    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.4236    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.5557    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -1.8048   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -0.6892    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.0498   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -2.7194   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.1946    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.0345   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -2.3470    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    2.1007   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.8410    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    3.5093   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    1.5331    0.4037 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  1  0
  8 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
M  END
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3D SDF for HMDB0000239 (Pyridoxine)


  Mrv1652309032023582D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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   -0.8250    0.0000 N   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   -0.4125    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
    2.1434    0.4125    0.0000 O   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   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
  2  1  1  0  0  0  0
  7  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  2  2  0  0  0  0
 11  4  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000239

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <INCHI_KEY>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.1778

> <EXACT_MASS>
169.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.112304740817216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.9513212983333332

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.533140285427315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397430003835803

> <JCHEM_PKA_STRONGEST_BASIC>
5.584997111043129

> <JCHEM_POLAR_SURFACE_AREA>
73.58000000000001

> <JCHEM_REFRACTIVITY>
44.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000239 (Pyridoxine)

HMDB0000239
     RDKit          3D
Pyridoxine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.1576   -0.8297    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.7838    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -1.8891   -0.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -1.8043   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.6120   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.5726   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.8585   -0.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    0.5300    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.8144    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    2.8125    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.4236    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.5557    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -1.8048   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -0.6892    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.0498   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -2.7194   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.1946    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.0345   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -2.3470    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    2.1007   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.8410    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    3.5093   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    1.5331    0.4037 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  1  0
  8 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0000239 (Pyridoxine)

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7    4                                                  
CONECT    3    1    6                                                       
CONECT    4    2   11    5                                                  
CONECT    5    4   10    6                                                  
CONECT    6    3    5    9                                                  
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0000239 (Pyridoxine)

COMPND    HMDB0000239
HETATM    1  C1  UNL     1      -3.158  -0.830   0.096  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.670  -0.784   0.003  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.921  -1.889  -0.204  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.434  -1.804  -0.283  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.105  -0.612  -0.160  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.564  -0.573  -0.253  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.056  -1.859  -0.467  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.359   0.530   0.051  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.058   1.814   0.185  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.104   2.812   0.390  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.017   0.424   0.129  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.775   1.556   0.339  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.542  -1.805  -0.292  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.526  -0.689   1.121  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.624  -0.050  -0.567  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.020  -2.719  -0.451  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.061  -0.195   0.661  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.841   0.035  -1.156  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.936  -2.347   0.381  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.629   2.101  -0.720  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.720   1.841   1.087  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.126   3.509  -0.292  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.780   1.533   0.404  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5    5   16
CONECT    5    6    8
CONECT    6    7   17   18
CONECT    7   19
CONECT    8    9   11   11
CONECT    9   10   20   21
CONECT   10   22
CONECT   11   12
CONECT   12   23
END
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SMILES for HMDB0000239 (Pyridoxine)

CC1=C(O)C(CO)=C(CO)C=N1
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INCHI for HMDB0000239 (Pyridoxine)

InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridineChEBI
3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridineChEBI
3-Hydroxy-4,5-dimethylol-alpha-picolineChEBI
5-Hydroxy-6-methyl-3,4-pyridinedimethanolChEBI
PyridoxolChEBI
Vitamin b6ChEBI
3-Hydroxy-4,5-dimethylol-a-picolineGenerator
3-Hydroxy-4,5-dimethylol-α-picolineGenerator
2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridineHMDB
2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridineHMDB
2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridineHMDB
3-Hydroxy-2-picoline-4,5-dimethanolHMDB
AdermineHMDB
GravidoxHMDB
HydoxinHMDB
PiridossinaHMDB
PiridoxinaHMDB
PyridoxinHMDB
PyridoxinumHMDB
PyridoxolumHMDB
Pyridoxol hydrochlorideHMDB
RodexHMDB
Pyridoxine hydrochlorideHMDB
Chemical FormulaC8H11NO3
Average Molecular Weight169.1778
Monoisotopic Molecular Weight169.073893223
IUPAC Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Traditional Namepyridoxine
CAS Registry Number65-23-6
SMILES
CC1=C(O)C(CO)=C(CO)C=N1
InChI Identifier
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChI KeyLXNHXLLTXMVWPM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridoxines
Direct ParentPyridoxines
Alternative Parents
Substituents
  • Pyridoxine
  • Methylpyridine
  • Hydroxypyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological roleIndirect biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point159 - 162 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility79 mg/mLNot Available
LogP-0.77SANGSTER (1993)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker136.02730932474
[M-H]-MetCCS_train_neg130.74930932474
[M+H]+Baker135.69230932474
[M+H]+MetCCS_train_pos134.57930932474
[M-H]-Not Available133.1http://allccs.zhulab.cn/database/detail?ID=AllCCS00000316
[M+H]+Not Available134.7http://allccs.zhulab.cn/database/detail?ID=AllCCS00000316
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.1 g/LALOGPS
logP-0.57ALOGPS
logP-0.95ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)5.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.11 m³·mol⁻¹ChemAxon
Polarizability17.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.32831661259
DarkChem[M-H]-133.23831661259
AllCCS[M+H]+136.33332859911
AllCCS[M-H]-134.64132859911
DeepCCS[M+H]+136.98630932474
DeepCCS[M-H]-133.15830932474
DeepCCS[M-2H]-170.59930932474
DeepCCS[M+Na]+146.13830932474
AllCCS[M+H]+136.332859911
AllCCS[M+H-H2O]+132.032859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.632859911
AllCCS[M-H]-134.632859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyridoxineCC1=C(O)C(CO)=C(CO)C=N12699.6Standard polar33892256
PyridoxineCC1=C(O)C(CO)=C(CO)C=N11747.5Standard non polar33892256
PyridoxineCC1=C(O)C(CO)=C(CO)C=N11775.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyridoxine,1TMS,isomer #1CC1=NC=C(CO)C(CO)=C1O[Si](C)(C)C1731.9Semi standard non polar33892256
Pyridoxine,1TMS,isomer #2CC1=NC=C(CO)C(CO[Si](C)(C)C)=C1O1831.3Semi standard non polar33892256
Pyridoxine,1TMS,isomer #3CC1=NC=C(CO[Si](C)(C)C)C(CO)=C1O1795.3Semi standard non polar33892256
Pyridoxine,2TMS,isomer #1CC1=NC=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C1743.1Semi standard non polar33892256
Pyridoxine,2TMS,isomer #2CC1=NC=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C1812.4Semi standard non polar33892256
Pyridoxine,2TMS,isomer #3CC1=NC=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O1839.6Semi standard non polar33892256
Pyridoxine,3TMS,isomer #1CC1=NC=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C1891.9Semi standard non polar33892256
Pyridoxine,1TBDMS,isomer #1CC1=NC=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C2008.9Semi standard non polar33892256
Pyridoxine,1TBDMS,isomer #2CC1=NC=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O2076.8Semi standard non polar33892256
Pyridoxine,1TBDMS,isomer #3CC1=NC=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O2050.7Semi standard non polar33892256
Pyridoxine,2TBDMS,isomer #1CC1=NC=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C2260.4Semi standard non polar33892256
Pyridoxine,2TBDMS,isomer #2CC1=NC=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2293.0Semi standard non polar33892256
Pyridoxine,2TBDMS,isomer #3CC1=NC=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O2270.5Semi standard non polar33892256
Pyridoxine,3TBDMS,isomer #1CC1=NC=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2543.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-000t-0940000000-30b4702623a6d8fcb4bb2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-001j-0690000000-0581e2b42fa48c1ea4982014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-9330000000-32929ff06762b9f5887f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-MS (3 TMS)splash10-001i-0490000000-34a09ddbbb462aeb02a62014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine EI-B (Non-derivatized)splash10-0f6x-9400000000-486db54a30b61c2eb9d42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-EI-TOF (Non-derivatized)splash10-000t-0940000000-30b4702623a6d8fcb4bb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-EI-TOF (Non-derivatized)splash10-001j-0690000000-0581e2b42fa48c1ea4982017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-EI-TOF (Non-derivatized)splash10-00di-9330000000-32929ff06762b9f5887f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-MS (Non-derivatized)splash10-001i-0490000000-34a09ddbbb462aeb02a62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyridoxine GC-EI-TOF (Non-derivatized)splash10-001j-0790000000-6f8f6e679e03f9119a652017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-0900000000-0f727b3e23c2481951e82016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (3 TMS) - 70eV, Positivesplash10-00di-7079000000-2f143e187cb8c078f9362017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyridoxine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-1003-6900000000-1237eaf82dfadfd54d4b2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0vi0-0900000000-bd0de86c072765a5caad2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-001i-3900000000-2018b406a3c75213b7332012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0059-9200000000-e69bb531deb2a103a4762012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine EI-B (HITACHI M-80) , Positive-QTOFsplash10-0f6x-9400000000-77c43a946c4ae1abf3b92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-014i-0900000000-479d4492cc8d634fa3662012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-0udi-0900000000-486d6a4e5e1a731b7c542012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-05fr-0900000000-4ef09ce9c04561a1085e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0ab9-1900000000-3298adf6db36689d5d432012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0a6r-7900000000-6711954ee96f083444342012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-00di-0900000000-234e90d43a7febd7a0982012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-0udi-0900000000-137080765c0035b452582012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-001i-0900000000-882ee900a8bba08e2c7c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-003r-8900000000-e0e11797b63cea991d812012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-0059-9100000000-c25384179219411af02c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-0ue9-0900000000-c0e149ce890192397b7f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-0v4i-0900000000-f9f378af3d47ab0068062012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ , negative-QTOFsplash10-014i-0900000000-479d4492cc8d634fa3662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ , negative-QTOFsplash10-0udi-0900000000-486d6a4e5e1a731b7c542017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyridoxine LC-ESI-QQ , negative-QTOFsplash10-05fr-0900000000-4ef09ce9c04561a1085e2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine 10V, Positive-QTOFsplash10-0uk9-0900000000-eab5b3411261744df7502015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine 20V, Positive-QTOFsplash10-0ue9-0900000000-cc4dc8719602182ef1eb2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine 40V, Positive-QTOFsplash10-001i-5900000000-1c2637733578fcdd7c6a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine 10V, Negative-QTOFsplash10-014i-0900000000-e89cc69d8b21012ff9822015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine 20V, Negative-QTOFsplash10-059i-0900000000-0ad8d09e042015cb2e332015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyridoxine 40V, Negative-QTOFsplash10-0a4i-9500000000-577a3d87899ca47d539f2015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Urine
Tissue Locations
  • Erythrocyte
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.025 (0.007-0.060) uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified<0.00003 uMChildren (1-13 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedBoth
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified<1 nmol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified5.526 +/- 4.155 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.119 +/- 0.038 uMAdult (>18 years old)BothHomozygous sickle cell disease details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00005-0.00008 uMChildren (1-13 years old)FemaleEpilepsy, early-onset, vitamin B6-dependent details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUnclassified IBD details
UrineDetected and Quantified2.852 +/- 1.422 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Homozygous sickle cell disease
  1. van der Dijs FP, Schnog JJ, Brouwer DA, Velvis HJ, van den Berg GA, Bakker AJ, Duits AJ, Muskiet FD, Muskiet FA: Elevated homocysteine levels indicate suboptimal folate status in pediatric sickle cell patients. Am J Hematol. 1998 Nov;59(3):192-8. [PubMed:9798656 ]
Epilepsy, early-onset, vitamin B6-dependent
  1. Darin N, Reid E, Prunetti L, Samuelsson L, Husain RA, Wilson M, El Yacoubi B, Footitt E, Chong WK, Wilson LC, Prunty H, Pope S, Heales S, Lascelles K, Champion M, Wassmer E, Veggiotti P, de Crecy-Lagard V, Mills PB, Clayton PT: Mutations in PROSC Disrupt Cellular Pyridoxal Phosphate Homeostasis and Cause Vitamin-B6-Dependent Epilepsy. Am J Hum Genet. 2016 Dec 1;99(6):1325-1337. doi: 10.1016/j.ajhg.2016.10.011. [PubMed:27912044 ]
Crohn's disease
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDDB00165
Phenol Explorer Compound IDNot Available
FooDB IDFDB000574
KNApSAcK IDC00001551
Chemspider ID1025
KEGG Compound IDC00314
BioCyc IDPYRIDOXINE
BiGG IDNot Available
Wikipedia LinkPyridoxine
METLIN IDNot Available
PubChem Compound1054
PDB IDNot Available
ChEBI ID16709
Food Biomarker OntologyNot Available
VMH IDPYDXN
MarkerDB IDMDB00000117
Good Scents IDNot Available
References
Synthesis ReferenceItov, Z. I.; Stepanova, S. V.; El'yanov, B. S.; Gunar, V. I. Synthesis of pyridoxine under high pressure. Khimiko-Farmatsevticheskii Zhurnal (1987), 21(7), 858-62.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Amoroso A, Pirulli D, Florian F, Puzzer D, Boniotto M, Crovella S, Zezlina S, Spano A, Mazzola G, Savoldi S, Ferrettini C, Berutti S, Petrarulo M, Marangella M: AGXT gene mutations and their influence on clinical heterogeneity of type 1 primary hyperoxaluria. J Am Soc Nephrol. 2001 Oct;12(10):2072-9. [PubMed:11562405 ]
  2. Plecko B, Stockler-Ipsiroglu S, Paschke E, Erwa W, Struys EA, Jakobs C: Pipecolic acid elevation in plasma and cerebrospinal fluid of two patients with pyridoxine-dependent epilepsy. Ann Neurol. 2000 Jul;48(1):121-5. [PubMed:10894227 ]
  3. Henderson JM, Codner MA, Hollins B, Kutner MH, Merrill AH: The fasting B6 vitamer profile and response to a pyridoxine load in normal and cirrhotic subjects. Hepatology. 1986 May-Jun;6(3):464-71. [PubMed:3710434 ]
  4. Chiang EP, Selhub J, Bagley PJ, Dallal G, Roubenoff R: Pyridoxine supplementation corrects vitamin B6 deficiency but does not improve inflammation in patients with rheumatoid arthritis. Arthritis Res Ther. 2005;7(6):R1404-11. Epub 2005 Oct 14. [PubMed:16277693 ]
  5. Manyam BV, Ferraro TN, Hare TA: Isoniazid-induced alteration of CSF neurotransmitter amino acids in Huntington's disease. Brain Res. 1987 Apr 7;408(1-2):125-30. [PubMed:2885064 ]
  6. Temesvari P, Szilagyi I, Eck E, Boda D: Effects of an antenatal load of pyridoxine (vitamin B6) on the blood oxygen affinity and prolactin levels in newborn infants and their mothers. Acta Paediatr Scand. 1983 Jul;72(4):525-9. [PubMed:6624427 ]
  7. McCully KS: Homocysteine, vitamins, and prevention of vascular disease. Mil Med. 2004 Apr;169(4):325-9. [PubMed:15132238 ]
  8. Chen S, Ito M, Saijo T, Naito E, Kuroda Y: Molecular genetic analysis of pyridoxine-nonresponsive homocystinuric siblings with different blood methionine levels during the neonatal period. J Med Invest. 1999 Aug;46(3-4):186-91. [PubMed:10687314 ]
  9. Wasilewska A, Narkiewicz M, Rutkowski B, Lysiak-Szydlowska W: Is there any relationship between lipids and vitamin B levels in persons with elevated risk of atherosclerosis? Med Sci Monit. 2003 Mar;9(3):CR147-51. [PubMed:12640345 ]
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Enzymes

Enzyme Details
1. Methylenetetrahydrofolate reductase
General function:
Involved in methylenetetrahydrofolate reductase (NADPH) activity
Specific function:
Catalyzes the conversion of 5,10-methylenetetrahydrofolate to 5-methyltetrahydrofolate, a co-substrate for homocysteine remethylation to methionine.
Gene Name:
MTHFR
Uniprot ID:
P42898
Molecular weight:
74595.895
Enzyme Details
2. Alpha-aminoadipic semialdehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Multifunctional enzyme mediating important protective effects. Metabolizes betaine aldehyde to betaine, an important cellular osmolyte and methyl donor. Protects cells from oxidative stress by metabolizing a number of lipid peroxidation-derived aldehydes. Involved in lysine catabolism.
Gene Name:
ALDH7A1
Uniprot ID:
P49419
Molecular weight:
58486.74
Enzyme Details
3. Pyridoxine-5'-phosphate oxidase
General function:
Involved in pyridoxamine-phosphate oxidase activity
Specific function:
Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP).
Gene Name:
PNPO
Uniprot ID:
Q9NVS9
Molecular weight:
29987.79
Reactions
Pyridoxine + Oxygen → Pyridoxal + Hydrogen peroxidedetails
Enzyme Details
4. Cystathionine beta-synthase
General function:
Involved in cysteine biosynthetic process from serine
Specific function:
Only known pyridoxal phosphate-dependent enzyme that contains heme. Important regulator of hydrogen sulfide, especially in the brain, utilizing cysteine instead of serine to catalyze the formation of hydrogen sulfide. Hydrogen sulfide is a gastratransmitter with signaling and cytoprotective effects such as acting as a neuromodulator in the brain to protect neurons against hypoxic injury (By similarity).
Gene Name:
CBS
Uniprot ID:
P35520
Molecular weight:
60586.05
Enzyme Details
5. Phosphoserine aminotransferase
General function:
Involved in metabolic process
Specific function:
Catalyzes the reversible conversion of 3-phosphohydroxypyruvate to phosphoserine and of 3-hydroxy-2-oxo-4-phosphonooxybutanoate to phosphohydroxythreonine (By similarity).
Gene Name:
PSAT1
Uniprot ID:
Q9Y617
Molecular weight:
35188.305
Enzyme Details
6. Pyridoxal kinase
General function:
Involved in pyridoxal kinase activity
Specific function:
Required for synthesis of pyridoxal-5-phosphate from vitamin B6.
Gene Name:
PDXK
Uniprot ID:
O00764
Molecular weight:
35102.105
Reactions
Adenosine triphosphate + Pyridoxine → ADP + Pyridoxine 5'-phosphatedetails
Enzyme Details
7. Serum albumin
General function:
Involved in transport
Specific function:
Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloidal osmotic pressure of blood. Major zinc transporter in plasma, typically binds about 80% of all plasma zinc
Gene Name:
ALB
Uniprot ID:
P02768
Molecular weight:
69365.9
Enzyme Details
8. Pyridoxal phosphate phosphatase
General function:
Involved in catalytic activity
Specific function:
Protein serine phosphatase that dephosphorylates 'Ser-3' in cofilin and probably also dephosphorylates phospho-serine residues in DSTN. Regulates cofilin-dependent actin cytoskeleton reorganization. Required for normal progress through mitosis and normal cytokinesis. Does not dephosphorylate phospho-threonines in LIMK1. Does not dephosphorylate peptides containing phospho-tyrosine. Pyridoxal phosphate phosphatase. Has some activity towards pyridoxal 5'-phosphate (PLP), pyridoxine 5'-phosphate (PMP) and pyridoxine 5'-phosphate (PNP), with a highest activity with PLP followed by PNP.
Gene Name:
PDXP
Uniprot ID:
Q96GD0
Molecular weight:
31697.735
Reactions
Pyridoxine + Phosphate → Pyridoxine 5'-phosphate + Waterdetails
Enzyme Details
9. Pyridoxal phosphate phosphatase PHOSPHO2
General function:
Involved in phosphatase activity
Specific function:
Phosphatase that has high activity toward pyridoxal 5'-phosphate (PLP). Also active at much lower level toward pyrophosphate, phosphoethanolamine (PEA), phosphocholine (PCho), phospho-l-tyrosine, fructose-6-phosphate, p-nitrophenyl phosphate, and h-glycerophosphate.
Gene Name:
PHOSPHO2
Uniprot ID:
Q8TCD6
Molecular weight:
27768.72
Reactions
Pyridoxine + Phosphate → Pyridoxine 5'-phosphate + Waterdetails