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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:30:26 UTC

Update Date

2022-09-22 18:35:09 UTC

HMDB ID

HMDB0029443

Secondary Accession Numbers

HMDB29443

Metabolite Identification

Common Name

L-Pyridosine

Description

L-Pyridosine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on L-Pyridosine.

Structure

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

HMDB0029443
     RDKit          3D
L-Pyridosine
 36 36  0  0  0  0  0  0  0  0999 V2000
    1.9630    1.5218    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    0.7296    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    1.0536    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.3058   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    0.6145   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.7956   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273   -1.5535   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.0946   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -0.3472    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -0.7170    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -0.0559   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.5257   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.0898   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -0.3969   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.0040    0.8123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    0.0405   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -0.2263   -2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    0.7542   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    0.9179    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    2.2490    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    2.1430    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    1.9291    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -2.3503   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.9666   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.8256    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.5588    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    1.0335   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.4521   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.2608    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -1.6255   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    1.1942   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -0.1858   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.5183   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.0339    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.3580    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.2081   -0.0802 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  9  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
M  END


  Mrv0541 05061304462D          

 18 18  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029443

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C(O)=CN1CCCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4/c1-8-6-10(15)11(16)7-14(8)5-3-2-4-9(13)12(17)18/h6-7,9,16H,2-5,13H2,1H3,(H,17,18)

> <INCHI_KEY>
HNGPZFLHRXCYGZ-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O4

> <MOLECULAR_WEIGHT>
254.2823

> <EXACT_MASS>
254.126657074

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.651196020798217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(5-hydroxy-2-methyl-4-oxo-1,4-dihydropyridin-1-yl)hexanoic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.7351607466227421

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.859450754645401

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3994964801009484

> <JCHEM_PKA_STRONGEST_BASIC>
9.324155775868121

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
68.5883

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(5-hydroxy-2-methyl-4-oxopyridin-1-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029443
     RDKit          3D
L-Pyridosine
 36 36  0  0  0  0  0  0  0  0999 V2000
    1.9630    1.5218    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    0.7296    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    1.0536    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.3058   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    0.6145   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.7956   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273   -1.5535   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.0946   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -0.3472    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -0.7170    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -0.0559   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.5257   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.0898   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -0.3969   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.0040    0.8123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    0.0405   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -0.2263   -2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    0.7542   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    0.9179    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    2.2490    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    2.1430    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    1.9291    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -2.3503   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.9666   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.8256    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.5588    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    1.0335   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.4521   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.2608    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -1.6255   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    1.1942   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -0.1858   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.5183   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.0339    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.3580    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.2081   -0.0802 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  9  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   14                                                       
CONECT    6    8   10                                                       
CONECT    7   11   14                                                       
CONECT    8    1    6   14                                                  
CONECT    9    4   12   13                                                  
CONECT   10    6   11   15                                                  
CONECT   11    7   10   16                                                  
CONECT   12    9   17   18                                                  
CONECT   13    9                                                            
CONECT   14    5    7    8                                                  
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0029443
HETATM    1  C1  UNL     1       1.963   1.522   1.879  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.799   0.730   0.948  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.115   1.054   0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.883   0.306  -0.185  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.093   0.614  -0.418  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.350  -0.796  -0.822  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.127  -1.553  -1.704  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.034  -1.095  -0.541  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.292  -0.347   0.319  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.922  -0.717   0.567  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.040  -0.056  -0.391  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.442  -0.526  -0.025  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.479   0.090  -0.939  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.852  -0.397  -0.548  1.00  0.00           C  
HETATM   15  N2  UNL     1      -4.102  -0.004   0.812  1.00  0.00           N  
HETATM   16  C12 UNL     1      -4.900   0.040  -1.471  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.822  -0.226  -2.685  1.00  0.00           O  
HETATM   18  O4  UNL     1      -5.980   0.754  -0.984  1.00  0.00           O  
HETATM   19  H1  UNL     1       1.482   0.918   2.663  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.627   2.249   2.433  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.243   2.143   1.331  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.530   1.929   1.195  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.786  -2.350  -2.182  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.609  -1.967  -1.044  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.830  -1.826   0.373  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.579  -0.559   1.585  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.031   1.034  -0.417  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.160  -0.452  -1.411  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.712  -0.261   1.018  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.530  -1.625  -0.108  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.483   1.194  -0.812  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.314  -0.186  -1.998  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.847  -1.518  -0.560  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.012   1.034   0.952  1.00  0.00           H  
HETATM   35  H17 UNL     1      -5.009  -0.358   1.177  1.00  0.00           H  
HETATM   36  H18 UNL     1      -5.933   1.208  -0.080  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    9
CONECT    3    4   22
CONECT    4    5    5    6
CONECT    6    7    8    8
CONECT    7   23
CONECT    8    9   24
CONECT    9   10
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   15   16   33
CONECT   15   34   35
CONECT   16   17   17   18
CONECT   18   36
END

HMDB0029443
     RDKit          3D
L-Pyridosine
 36 36  0  0  0  0  0  0  0  0999 V2000
    1.9630    1.5218    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    0.7296    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    1.0536    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.3058   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    0.6145   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.7956   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273   -1.5535   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.0946   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -0.3472    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -0.7170    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -0.0559   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.5257   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.0898   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -0.3969   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.0040    0.8123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    0.0405   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -0.2263   -2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    0.7542   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    0.9179    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    2.2490    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    2.1430    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    1.9291    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -2.3503   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.9666   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.8256    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.5588    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    1.0335   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.4521   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.2608    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -1.6255   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    1.1942   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -0.1858   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.5183   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.0339    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.3580    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.2081   -0.0802 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  9  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pyridosine	HMDB
2-Amino-6-(5-hydroxy-2-methyl-4-oxo-1,4-dihydropyridin-1-yl)hexanoate	HMDB

Chemical Formula

C₁₂H₁₈N₂O₄

Average Molecular Weight

254.2823

Monoisotopic Molecular Weight

254.126657074

IUPAC Name

2-amino-6-(5-hydroxy-2-methyl-4-oxo-1,4-dihydropyridin-1-yl)hexanoic acid

Traditional Name

2-amino-6-(5-hydroxy-2-methyl-4-oxopyridin-1-yl)hexanoic acid

CAS Registry Number

31489-08-4

SMILES

CC1=CC(=O)C(O)=CN1CCCCC(N)C(O)=O

InChI Identifier

InChI=1S/C12H18N2O4/c1-8-6-10(15)11(16)7-14(8)5-3-2-4-9(13)12(17)18/h6-7,9,16H,2-5,13H2,1H3,(H,17,18)

InChI Key

HNGPZFLHRXCYGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Dihydropyridine
Heterocyclic fatty acid
Hydroxy fatty acid
Methylpyridine
Hydroxypyridine
Hydropyridine
Pyridine
Fatty acid
Fatty acyl
Vinylogous amide
Heteroaromatic compound
Cyclic ketone
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Primary amine
Carbonyl group
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029443)
Cytoplasm (HMDB: HMDB0029443)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029443)

Source

Endogenous

Endogenous (HMDB: HMDB0029443)

Animal

Animal (HMDB: HMDB0029443)

Exogenous

Food

Food (HMDB: HMDB0029443)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0029443)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.71 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-1.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.59 m³·mol⁻¹	ChemAxon
Polarizability	26.65 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]+	159.211	31661259
DarkChem	[M-H]-	154.797	31661259
DeepCCS	[M+H]+	159.472	30932474
DeepCCS	[M-H]-	157.113	30932474
DeepCCS	[M-2H]-	190.828	30932474
DeepCCS	[M+Na]+	165.841	30932474
AllCCS	[M+H]+	158.4	32859911
AllCCS	[M+H-H2O]+	155.0	32859911
AllCCS	[M+NH4]+	161.6	32859911
AllCCS	[M+Na]+	162.5	32859911
AllCCS	[M-H]-	160.0	32859911
AllCCS	[M+Na-2H]-	160.5	32859911
AllCCS	[M+HCOO]-	161.0	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.	1.74 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6696 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	367.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	475.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	284.7 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	261.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	936.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	601.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.4 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	612.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	801.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	683.0 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	329.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Pyridosine	CC1=CC(=O)C(O)=CN1CCCCC(N)C(O)=O	2985.4	Standard polar	33892256
L-Pyridosine	CC1=CC(=O)C(O)=CN1CCCCC(N)C(O)=O	2043.6	Standard non polar	33892256
L-Pyridosine	CC1=CC(=O)C(O)=CN1CCCCC(N)C(O)=O	2480.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Pyridosine,1TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(N)C(=O)O	2440.5	Semi standard non polar	33892256
L-Pyridosine,1TMS,isomer #2	CC1=CC(=O)C(O)=CN1CCCCC(N)C(=O)O[Si](C)(C)C	2376.1	Semi standard non polar	33892256
L-Pyridosine,1TMS,isomer #3	CC1=CC(=O)C(O)=CN1CCCCC(N[Si](C)(C)C)C(=O)O	2506.8	Semi standard non polar	33892256
L-Pyridosine,2TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(N)C(=O)O[Si](C)(C)C	2385.1	Semi standard non polar	33892256
L-Pyridosine,2TMS,isomer #2	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(N[Si](C)(C)C)C(=O)O	2442.5	Semi standard non polar	33892256
L-Pyridosine,2TMS,isomer #3	CC1=CC(=O)C(O)=CN1CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2416.6	Semi standard non polar	33892256
L-Pyridosine,2TMS,isomer #4	CC1=CC(=O)C(O)=CN1CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2620.9	Semi standard non polar	33892256
L-Pyridosine,3TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2398.3	Semi standard non polar	33892256
L-Pyridosine,3TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2460.5	Standard non polar	33892256
L-Pyridosine,3TMS,isomer #2	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2596.2	Semi standard non polar	33892256
L-Pyridosine,3TMS,isomer #2	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2568.1	Standard non polar	33892256
L-Pyridosine,3TMS,isomer #3	CC1=CC(=O)C(O)=CN1CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2570.5	Semi standard non polar	33892256
L-Pyridosine,3TMS,isomer #3	CC1=CC(=O)C(O)=CN1CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2531.8	Standard non polar	33892256
L-Pyridosine,4TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2578.1	Semi standard non polar	33892256
L-Pyridosine,4TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)=CN1CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2582.2	Standard non polar	33892256
L-Pyridosine,1TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(N)C(=O)O	2710.1	Semi standard non polar	33892256
L-Pyridosine,1TBDMS,isomer #2	CC1=CC(=O)C(O)=CN1CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2655.5	Semi standard non polar	33892256
L-Pyridosine,1TBDMS,isomer #3	CC1=CC(=O)C(O)=CN1CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2778.4	Semi standard non polar	33892256
L-Pyridosine,2TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2865.4	Semi standard non polar	33892256
L-Pyridosine,2TBDMS,isomer #2	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2933.0	Semi standard non polar	33892256
L-Pyridosine,2TBDMS,isomer #3	CC1=CC(=O)C(O)=CN1CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2874.6	Semi standard non polar	33892256
L-Pyridosine,2TBDMS,isomer #4	CC1=CC(=O)C(O)=CN1CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.5	Semi standard non polar	33892256
L-Pyridosine,3TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3079.2	Semi standard non polar	33892256
L-Pyridosine,3TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3080.3	Standard non polar	33892256
L-Pyridosine,3TBDMS,isomer #2	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3291.1	Semi standard non polar	33892256
L-Pyridosine,3TBDMS,isomer #2	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3123.1	Standard non polar	33892256
L-Pyridosine,3TBDMS,isomer #3	CC1=CC(=O)C(O)=CN1CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.5	Semi standard non polar	33892256
L-Pyridosine,3TBDMS,isomer #3	CC1=CC(=O)C(O)=CN1CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3112.6	Standard non polar	33892256
L-Pyridosine,4TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.9	Semi standard non polar	33892256
L-Pyridosine,4TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=CN1CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3293.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Pyridosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9730000000-88bdc21f5c8fe8da211e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Pyridosine GC-MS (2 TMS) - 70eV, Positive	splash10-0fdx-4649000000-d67f8460b5343a638577	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Pyridosine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 10V, Positive-QTOF	splash10-0a4i-0190000000-6d6c5a5c9e4c07a6ca5c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 20V, Positive-QTOF	splash10-0a4l-3890000000-2587a9116b45d5fa9f75	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 40V, Positive-QTOF	splash10-001i-9800000000-e6c88912f999c394d239	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 10V, Negative-QTOF	splash10-0udi-0190000000-0175095f7d10e92a7552	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 20V, Negative-QTOF	splash10-0fk9-2690000000-b8a7036f2f946ee54821	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 40V, Negative-QTOF	splash10-014i-9000000000-fdba3734a562bce91338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 10V, Positive-QTOF	splash10-0a4i-0190000000-2debbc543310e497cfd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 20V, Positive-QTOF	splash10-001i-9620000000-077dbd18e92c00e7c630	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 40V, Positive-QTOF	splash10-001i-9300000000-56b35cc97a542eab15ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 10V, Negative-QTOF	splash10-0udi-0090000000-dcdeb8cba225c57211a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 20V, Negative-QTOF	splash10-0fk9-2960000000-d952586d3da5f0b63044	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Pyridosine 40V, Negative-QTOF	splash10-00xr-8920000000-f260d2991dd1ec36505c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000553

KNApSAcK ID

Not Available

Chemspider ID

14749748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15664012

PDB ID

Not Available

ChEBI ID

138764

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for L-Pyridosine (HMDB0029443)

MOL for HMDB0029443 (L-Pyridosine)

3D MOL for HMDB0029443 (L-Pyridosine)

3D SDF for HMDB0029443 (L-Pyridosine)

3D-SDF for HMDB0029443 (L-Pyridosine)

PDB for HMDB0029443 (L-Pyridosine)

3D PDB for HMDB0029443 (L-Pyridosine)

SMILES for HMDB0029443 (L-Pyridosine)

INCHI for HMDB0029443 (L-Pyridosine)

Structure for HMDB0029443 (L-Pyridosine)

3D Structure for HMDB0029443 (L-Pyridosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra