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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-07-09 20:38:04 UTC

HMDB ID

HMDB0001555

Secondary Accession Numbers

HMDB01555

Metabolite Identification

Common Name

Pyridoxamine 5'-phosphate

Description

Pyridoxamine 5'-phosphate belongs to the class of organic compounds known as pyridoxamine 5'-phosphates. These are heterocyclic aromatic compounds containing a pyridoxamine that carries a phosphate group at the 5'-position. Vitamin B6 is a water-soluble compound that was discovered in 1930s during nutrition studies on rats. The vitamin was named pyridoxine to indicate its structural homology to pyridine. Later it was shown that vitamin B6 could exist in two other, slightly different, chemical forms, termed pyridoxal and pyridoxamine. All three forms of vitamin B6 are precursors of an activated compound known as pyridoxal 5-phosphate (PLP), which plays a vital role as the cofactor of a large number of essential enzymes in the human body. Vitamin B6 is a water-soluble vitamin. The three major forms of vitamin B6 are pyridoxine (also known as pyridoxol), pyridoxal, and pyridoxamine, which are all converted in the liver to pyridoxal 5-phosphate (PLP) a cofactor in many reactions of amino acid metabolism. PLP also is necessary for the enzymatic reaction governing the release of glucose from glycogen.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0001555
     RDKit          3D
Pyridoxamine 5'-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7171   -1.6528    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.9865   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.6473   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.1901   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.0309   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.4555   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -0.7480    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -0.7607    0.0502 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3101    0.5248    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -1.9260    1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.3218   -1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.7545    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    2.0592    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    3.0226   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.2264    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.8612    1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -1.1033    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -2.6851    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -1.8760   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -1.5986   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.3637   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.2317   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -2.8158    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -1.6867   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.3391    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.3354    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    2.4511   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    3.6810   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.6618    1.9875 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 16 29  1  0
M  END


  Mrv1652307092020582D          

 16 16  0  0  0  0            999 V2000
 9999.625210000.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.910710000.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.196310000.8709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.607710001.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.477710000.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.782710001.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6252 9999.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9066 9999.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.0570 9998.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4822 9999.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.054910000.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.340510000.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3405 9999.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0549 9999.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7694 9999.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.769410000.4585    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 12  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001555

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
ZMJGSOSNSPKHNH-UHFFFAOYSA-N

> <FORMULA>
C8H13N2O5P

> <MOLECULAR_WEIGHT>
248.173

> <EXACT_MASS>
248.056208048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.149163667314372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.2240254392379724

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.741483417681486

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7417589844386874

> <JCHEM_PKA_STRONGEST_BASIC>
9.905510964077699

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
56.63570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxamine-5'-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001555
     RDKit          3D
Pyridoxamine 5'-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7171   -1.6528    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.9865   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.6473   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.1901   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.0309   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.4555   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -0.7480    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -0.7607    0.0502 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3101    0.5248    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -1.9260    1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.3218   -1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.7545    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    2.0592    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    3.0226   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.2264    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.8612    1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -1.1033    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -2.6851    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -1.8760   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -1.5986   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.3637   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.2317   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -2.8158    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -1.6867   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.3391    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.3354    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    2.4511   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    3.6810   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.6618    1.9875 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  C   UNK     0    8665.9678668.292   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8664.6338667.522   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0    8663.3008668.292   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0    8664.0688669.624   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8661.9588667.518   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8662.5288669.624   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8665.9678665.211   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8664.6268665.987   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    8668.6408663.671   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8671.3008665.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.6368668.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.3028667.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.3028665.982   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.6368665.212   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.9708665.982   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0    8669.9708667.523   0.000  0.00  0.00           N+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    8   13                                                       
CONECT    8    7                                                            
CONECT    9   14                                                            
CONECT   10   15                                                            
CONECT   11   12   16                                                       
CONECT   12   11   13    1                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0001555
HETATM    1  C1  UNL     1      -3.717  -1.653   0.292  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.401  -0.987  -0.009  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.560  -1.647  -0.819  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.357  -1.190  -1.099  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.034   0.031  -0.505  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.425   0.455  -0.603  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.951  -0.748   0.057  1.00  0.00           O  
HETATM    8  P1  UNL     1       3.590  -0.761   0.050  1.00  0.00           P  
HETATM    9  O2  UNL     1       4.310   0.525   0.246  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.134  -1.926   1.180  1.00  0.00           O  
HETATM   11  O4  UNL     1       3.980  -1.322  -1.550  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.851   0.754   0.298  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.382   2.059   0.770  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.201   3.023  -0.102  1.00  0.00           N  
HETATM   15  C8  UNL     1      -2.071   0.226   0.575  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.961   0.861   1.423  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.216  -1.103   1.088  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.445  -2.685   0.712  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.277  -1.876  -0.619  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.320  -1.599  -1.796  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.729   1.364  -0.223  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.739   0.232  -1.678  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.175  -2.816   0.834  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.844  -1.687  -1.588  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.912   2.339   1.750  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.619   2.335   0.827  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.310   2.451  -1.024  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.406   3.681  -0.475  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.715   1.662   1.987  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   15
CONECT    3    4
CONECT    4    5    5   20
CONECT    5    6   12
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   23
CONECT   11   24
CONECT   12   13   15   15
CONECT   13   14   25   26
CONECT   14   27   28
CONECT   15   16
CONECT   16   29
END

HMDB0001555
     RDKit          3D
Pyridoxamine 5'-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7171   -1.6528    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.9865   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.6473   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.1901   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.0309   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.4555   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -0.7480    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -0.7607    0.0502 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3101    0.5248    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -1.9260    1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.3218   -1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.7545    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    2.0592    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    3.0226   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.2264    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.8612    1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -1.1033    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -2.6851    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -1.8760   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -1.5986   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.3637   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.2317   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -2.8158    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -1.6867   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.3391    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.3354    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    2.4511   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    3.6810   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.6618    1.9875 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 16 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4'-Deoxy-4'-aminopyridoxal-5'-phosphate	ChEBI
Pyridoxamine 5'-(dihydrogen phosphate)	ChEBI
Pyridoxamine 5'-phosphoric acid	ChEBI
Pyridoxamine 5-phosphate	ChEBI
Pyridoxamine 5-phosphoric acid	ChEBI
Pyridoxamine phosphate	ChEBI
4'-Deoxy-4'-aminopyridoxal-5'-phosphoric acid	Generator
Pyridoxamine 5'-(dihydrogen phosphoric acid)	Generator
Pyridoxamine phosphoric acid	Generator
Pyridoxamine-P	MeSH, HMDB
PMP	HMDB
Pyridoxamine 5'-phosphate	HMDB
Pyridoxamine 5’-phosphate	HMDB
4’-Deoxy-4’-aminopyridoxal-5’-phosphate	HMDB
4’-Deoxy-4’-aminopyridoxal-5’-phosphoric acid	HMDB

Chemical Formula

C₈H₁₃N₂O₅P

Average Molecular Weight

248.173

Monoisotopic Molecular Weight

248.056208048

IUPAC Name

{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid

Traditional Name

pyridoxamine-5'-phosphate

CAS Registry Number

529-96-4

SMILES

CC1=NC=C(COP(O)(O)=O)C(CN)=C1O

InChI Identifier

InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)

InChI Key

ZMJGSOSNSPKHNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridoxamine 5'-phosphates. These are heterocyclic aromatic compounds containing a pyridoxamine that carries a phosphate group at the 5'-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridoxamines

Direct Parent

Pyridoxamine 5'-phosphates

Alternative Parents

Substituents

Pyridoxamine 5'-phosphate
Monoalkyl phosphate
Aralkylamine
Hydroxypyridine
Methylpyridine
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Heteroaromatic compound
Azacycle
Primary aliphatic amine
Hydrocarbon derivative
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monohydroxypyridine (CHEBI:18335 )
methylpyridines (CHEBI:18335 )
aminoalkylpyridine (CHEBI:18335 )
vitamin B6 phosphate (CHEBI:18335 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 1783639)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0001555)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001555)

Source

Exogenous

Exogenous (HMDB: HMDB0001555)

Food

Food (HMDB: HMDB0001555)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0001555)

Plant

Animal

Animal (HMDB: HMDB0001555)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Vitamin B6 Metabolism (PathBank: SMP0063472)
Vitamin B6 Metabolism (PathBank: SMP0087395)
Vitamin B6 Metabolism (HMDB: HMDB0001555)
Vitamin B6 (PathBank: SMP0002387)

Disease pathway

Hypophosphatasia (HMDB: HMDB0001555)
Hypophosphatasia (PathBank: SMP0120568)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001555)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	MetCCS_train_pos	150.9	30932474
[M+H]+	Not Available	151.075	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000473

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.61 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-2.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	9.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.64 m³·mol⁻¹	ChemAxon
Polarizability	22.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.708	31661259
DarkChem	[M-H]-	154.746	31661259
AllCCS	[M+H]+	153.972	32859911
AllCCS	[M-H]-	149.875	32859911
DeepCCS	[M+H]+	151.21	30932474
DeepCCS	[M-H]-	148.852	30932474
DeepCCS	[M-2H]-	183.092	30932474
DeepCCS	[M+Na]+	157.628	30932474
AllCCS	[M+H]+	154.0	32859911
AllCCS	[M+H-H2O]+	150.3	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	149.9	32859911
AllCCS	[M+Na-2H]-	150.4	32859911
AllCCS	[M+HCOO]-	151.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.79 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2451 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	481.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	307.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	48.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	43.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	309.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	238.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	971.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	567.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	39.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	530.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	870.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	800.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	595.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyridoxamine 5'-phosphate	CC1=NC=C(COP(O)(O)=O)C(CN)=C1O	2721.8	Standard polar	33892256
Pyridoxamine 5'-phosphate	CC1=NC=C(COP(O)(O)=O)C(CN)=C1O	2250.4	Standard non polar	33892256
Pyridoxamine 5'-phosphate	CC1=NC=C(COP(O)(O)=O)C(CN)=C1O	2357.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyridoxamine 5'-phosphate,1TMS,isomer #1	CC1=NC=C(COP(=O)(O)O)C(CN)=C1O[Si](C)(C)C	2341.5	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,1TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN)=C1O	2390.9	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,1TMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(CN[Si](C)(C)C)=C1O	2437.5	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN)=C1O[Si](C)(C)C	2385.2	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN)=C1O[Si](C)(C)C	2215.9	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN)=C1O[Si](C)(C)C	3153.2	Standard polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	2385.2	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	2353.7	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	3418.2	Standard polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN)=C1O	2397.5	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN)=C1O	2256.6	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN)=C1O	3040.1	Standard polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #4	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O	2436.4	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #4	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O	2331.7	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #4	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O	3154.1	Standard polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #5	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	2541.5	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #5	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	2509.6	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TMS,isomer #5	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	3600.9	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN)=C1O[Si](C)(C)C	2392.0	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN)=C1O[Si](C)(C)C	2256.7	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN)=C1O[Si](C)(C)C	2862.1	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	2431.7	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	2365.1	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	2891.1	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2486.7	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2506.6	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	3219.5	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #4	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O	2433.0	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #4	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O	2404.3	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #4	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O	2745.8	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #5	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	2542.8	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #5	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	2508.0	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TMS,isomer #5	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	3029.9	Standard polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	2449.4	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	2403.5	Standard non polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1O[Si](C)(C)C	2581.6	Standard polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2523.2	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2476.4	Standard non polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2798.7	Standard polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	2522.1	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	2537.7	Standard non polar	33892256
Pyridoxamine 5'-phosphate,4TMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O	2695.8	Standard polar	33892256
Pyridoxamine 5'-phosphate,5TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2535.7	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,5TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2492.5	Standard non polar	33892256
Pyridoxamine 5'-phosphate,5TMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1O[Si](C)(C)C	2562.4	Standard polar	33892256
Pyridoxamine 5'-phosphate,1TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O)C(CN)=C1O[Si](C)(C)C(C)(C)C	2624.2	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,1TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN)=C1O	2651.6	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,1TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(CN[Si](C)(C)C(C)(C)C)=C1O	2709.3	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN)=C1O[Si](C)(C)C(C)(C)C	2857.6	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN)=C1O[Si](C)(C)C(C)(C)C	2607.8	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #1	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN)=C1O[Si](C)(C)C(C)(C)C	3283.0	Standard polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2844.1	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2763.6	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3504.8	Standard polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN)=C1O	2894.1	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN)=C1O	2623.7	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN)=C1O	3165.2	Standard polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #4	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O	2884.8	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #4	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O	2745.2	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #4	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O	3292.5	Standard polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #5	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	2971.3	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #5	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	2884.4	Standard non polar	33892256
Pyridoxamine 5'-phosphate,2TBDMS,isomer #5	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3607.8	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN)=C1O[Si](C)(C)C(C)(C)C	3064.6	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN)=C1O[Si](C)(C)C(C)(C)C	2732.8	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN)=C1O[Si](C)(C)C(C)(C)C	3052.4	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3071.0	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2912.5	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3133.2	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3150.2	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3046.1	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #3	CC1=NC=C(COP(=O)(O)O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3362.1	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #4	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O	3103.5	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #4	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O	2922.2	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #4	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O	3043.3	Standard polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #5	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3192.7	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #5	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3048.4	Standard non polar	33892256
Pyridoxamine 5'-phosphate,3TBDMS,isomer #5	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3232.9	Standard polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3276.9	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3023.2	Standard non polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2971.9	Standard polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3379.7	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3146.5	Standard non polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #2	CC1=NC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3094.4	Standard polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3383.1	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3164.2	Standard non polar	33892256
Pyridoxamine 5'-phosphate,4TBDMS,isomer #3	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3037.5	Standard polar	33892256
Pyridoxamine 5'-phosphate,5TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3561.0	Semi standard non polar	33892256
Pyridoxamine 5'-phosphate,5TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3251.7	Standard non polar	33892256
Pyridoxamine 5'-phosphate,5TBDMS,isomer #1	CC1=NC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3000.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridoxamine 5'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9540000000-0747e0335474ec0d9563	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridoxamine 5'-phosphate GC-MS (1 TMS) - 70eV, Positive	splash10-006t-9163000000-e2b4a252a1b0d401376f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridoxamine 5'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , negative-QTOF	splash10-0002-0090000000-475764d1b4ff6c463f91	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , negative-QTOF	splash10-001i-5390000000-825fef9f04e27485e868	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , negative-QTOF	splash10-004i-9300000000-695db8e4ce16577ae441	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , negative-QTOF	splash10-004i-9100000000-b6ae171abe36c54c4031	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , negative-QTOF	splash10-004i-9000000000-a5aaa4d9b60dc24fd818	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , positive-QTOF	splash10-0002-0190000000-0eb0fd727d4bb1b2816f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , positive-QTOF	splash10-001i-0590000000-2003e26a12279fef54dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , positive-QTOF	splash10-001i-1910000000-acfc81bd682a779ef9e5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , positive-QTOF	splash10-053r-3900000000-262c33692f3c3bc194a2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-QQ , positive-QTOF	splash10-004i-9500000000-7d847cf14edccf6f5294	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate LC-ESI-IT , positive-QTOF	splash10-001i-0190000000-d1a5e6c1c22d70906b6c	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 10V, Positive-QTOF	splash10-001j-0590000000-f2e78df6839a1a6c3c53	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 20V, Positive-QTOF	splash10-0f89-0900000000-45ff9c035fa30cea77bf	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 40V, Positive-QTOF	splash10-001i-2900000000-96d22fb2e9dd035fa2e5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 10V, Negative-QTOF	splash10-0002-9080000000-908c35d20c168506f92c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 20V, Negative-QTOF	splash10-004i-9010000000-97480b70e97796d59101	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-c77bbc411daf4c046f20	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 10V, Positive-QTOF	splash10-001j-0290000000-8ef287b4599ae8a2912d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 20V, Positive-QTOF	splash10-001i-0920000000-b0020ec751a9b36bcc17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 40V, Positive-QTOF	splash10-001i-0900000000-7721d9affd7d73f7020f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 10V, Negative-QTOF	splash10-002b-9010000000-569274c47ce9c516ff5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-ef724d5177083af378f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridoxamine 5'-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Vitamin B6 Metabolism
Hypophosphatasia		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.015 +/- 0.005 uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.00098 +/- 0.00019 uM	Adult (>18 years old)	Both	Normal	1783639	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02142

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1053

PDB ID

Not Available

ChEBI ID

18335

Food Biomarker Ontology

Not Available

VMH ID

PYAM5P

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Katsunishi, Masatoshi; Kondo, Osamu. Pyridoxamine-5'-phosphate. Jpn. Tokkyo Koho (1972), 2 pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. 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

Pyridoxamine 5'-phosphate + Water + Oxygen → Pyridoxal 5'-phosphate + Ammonia + Hydrogen peroxide	details

Enzyme Details

2. 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 + Pyridoxamine → ADP + Pyridoxamine 5'-phosphate	details

Enzyme Details

3. 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

Pyridoxamine + Phosphate → Pyridoxamine 5'-phosphate + Water	details

Enzyme Details

4. 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

Pyridoxamine + Phosphate → Pyridoxamine 5'-phosphate + Water	details

Showing metabocard for Pyridoxamine 5'-phosphate (HMDB0001555)

MOL for HMDB0001555 (Pyridoxamine 5'-phosphate)

3D MOL for HMDB0001555 (Pyridoxamine 5'-phosphate)

3D SDF for HMDB0001555 (Pyridoxamine 5'-phosphate)

3D-SDF for HMDB0001555 (Pyridoxamine 5'-phosphate)

PDB for HMDB0001555 (Pyridoxamine 5'-phosphate)

3D PDB for HMDB0001555 (Pyridoxamine 5'-phosphate)

SMILES for HMDB0001555 (Pyridoxamine 5'-phosphate)

INCHI for HMDB0001555 (Pyridoxamine 5'-phosphate)

Structure for HMDB0001555 (Pyridoxamine 5'-phosphate)

3D Structure for HMDB0001555 (Pyridoxamine 5'-phosphate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions