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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:52:43 UTC

Update Date

2021-09-14 15:18:17 UTC

HMDB ID

HMDB0061177

Secondary Accession Numbers

HMDB61177

Metabolite Identification

Common Name

Pyridine N-oxide glucuronide

Description

Pyridine N-oxide glucuronide belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Pyridine N-oxide glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061177
     RDKit          3D
Pyridine N-oxide glucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.0421    3.3392    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    2.2342    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.2726    2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0134    0.8260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9668    1.3260   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    0.2073   -0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9160    0.5093   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.2868   -0.8784 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1263   -0.2880   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -0.5363   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.1876    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    0.4001    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    0.6310    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -0.8273   -1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4457   -1.9014   -1.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.2486   -0.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8826   -2.2648   -0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.0024    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5579   -0.3755    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    2.8411    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    0.4963    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.2081    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.5646   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -1.0034   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -0.3782    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    0.6790    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.0937    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.2840   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -1.7326   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -1.5385    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -3.0496    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.3458   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -1.2850    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  4  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  1
  6 22  1  1
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  6
 15 29  1  0
 16 30  1  1
 17 31  1  0
 18 32  1  6
 19 33  1  0
M  CHG  1   8   1
M  END


  Mrv0541 07221312522D          

 19 20  0  0  0  0            999 V2000
   -0.4046    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9441   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9441   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2296   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5151   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5151   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  6  0  0  0
 10 18  1  1  0  0  0
  9 19  1  6  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
HMDB0061177

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1

> <INCHI_KEY>
KITHDEVLYXWSPB-ZBGLXGBJSA-O

> <FORMULA>
C11H14NO7

> <MOLECULAR_WEIGHT>
272.2314

> <EXACT_MASS>
272.077026807

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.887507888891435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}pyridin-1-ium

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-3.7486395778050787

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08175389058723

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6699306877843325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691686781793237

> <JCHEM_POLAR_SURFACE_AREA>
120.33000000000001

> <JCHEM_REFRACTIVITY>
60.346900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061177
     RDKit          3D
Pyridine N-oxide glucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.0421    3.3392    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    2.2342    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.2726    2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0134    0.8260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9668    1.3260   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    0.2073   -0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9160    0.5093   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.2868   -0.8784 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1263   -0.2880   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -0.5363   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.1876    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    0.4001    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    0.6310    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -0.8273   -1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4457   -1.9014   -1.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.2486   -0.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8826   -2.2648   -0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.0024    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5579   -0.3755    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    2.8411    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    0.4963    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.2081    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.5646   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -1.0034   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -0.3782    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    0.6790    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.0937    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.2840   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -1.7326   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -1.5385    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -3.0496    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.3458   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -1.2850    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  4  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  1
  6 22  1  1
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  6
 15 29  1  0
 16 30  1  1
 17 31  1  0
 18 32  1  6
 19 33  1  0
M  CHG  1   8   1
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  N   UNK     0      -0.755   0.000   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0      -0.006   1.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.006  -1.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.542   1.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.542  -1.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.314   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.295   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.295  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.629  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.629  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.295  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.962  -3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.962  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.372  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.706  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.372  -6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.295  -6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.963  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.963  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13    8   12                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11                                                            
CONECT   18   10                                                            
CONECT   19    9                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0061177
HETATM    1  O1  UNL     1      -2.042   3.339   0.846  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.284   2.234   1.391  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.094   2.273   2.525  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.723   1.013   0.826  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.967   1.326  -0.297  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.188   0.207  -0.588  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.916   0.509  -1.372  1.00  0.00           O  
HETATM    8  N1  UNL     1       2.179   0.287  -0.878  1.00  0.00           N1+
HETATM    9  C4  UNL     1       3.126  -0.288  -1.640  1.00  0.00           C  
HETATM   10  C5  UNL     1       4.410  -0.536  -1.200  1.00  0.00           C  
HETATM   11  C6  UNL     1       4.776  -0.188   0.089  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.809   0.400   0.869  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.539   0.631   0.392  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.109  -0.827  -1.190  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.446  -1.901  -1.738  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.034  -1.249  -0.039  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.883  -2.265  -0.405  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.762  -0.002   0.418  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.558  -0.375   1.500  1.00  0.00           O  
HETATM   20  H1  UNL     1      -3.934   2.841   2.464  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.061   0.496   1.572  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.121  -0.208   0.416  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.842  -0.565  -2.658  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.171  -1.003  -1.827  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.780  -0.378   0.443  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.072   0.679   1.873  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.754   1.094   0.986  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.732  -0.284  -1.953  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.345  -1.733  -2.728  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.332  -1.538   0.794  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.683  -3.050   0.188  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.418   0.346  -0.380  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.903  -1.285   1.301  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   18   21
CONECT    5    6
CONECT    6    7   14   22
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
CONECT   14   15   16   28
CONECT   15   29
CONECT   16   17   18   30
CONECT   17   31
CONECT   18   19   32
CONECT   19   33
END

HMDB0061177
     RDKit          3D
Pyridine N-oxide glucuronide
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.0421    3.3392    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    2.2342    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.2726    2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0134    0.8260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9668    1.3260   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    0.2073   -0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9160    0.5093   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    0.2868   -0.8784 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1263   -0.2880   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -0.5363   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.1876    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    0.4001    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    0.6310    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -0.8273   -1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4457   -1.9014   -1.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.2486   -0.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8826   -2.2648   -0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.0024    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5579   -0.3755    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    2.8411    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    0.4963    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.2081    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.5646   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -1.0034   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -0.3782    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    0.6790    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.0937    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.2840   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -1.7326   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -1.5385    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -3.0496    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.3458   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -1.2850    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  4  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  1
  6 22  1  1
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  6
 15 29  1  0
 16 30  1  1
 17 31  1  0
 18 32  1  6
 19 33  1  0
M  CHG  1   8   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄NO₇

Average Molecular Weight

272.2314

Monoisotopic Molecular Weight

272.077026807

IUPAC Name

1-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}pyridin-1-ium

Traditional Name

1-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}pyridin-1-ium

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]([C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1

InChI Key

KITHDEVLYXWSPB-ZBGLXGBJSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Pyridinium
Heteroaromatic compound
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0061177)
Kidney (HMDB: HMDB0061177)

Biofluid or Excreta

Non-excretory biofluid

Blood (HMDB: HMDB0061177)

Excreta

Urine (HMDB: HMDB0061177)

Cellular substructure

Cytoplasm (HMDB: HMDB0061177)

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	17.4 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.35 m³·mol⁻¹	ChemAxon
Polarizability	24.89 Å³	ChemAxon
Number of Rings	2	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]+	162.862	31661259
DarkChem	[M-H]-	158.032	31661259
DeepCCS	[M+H]+	158.784	30932474
DeepCCS	[M-H]-	156.426	30932474
DeepCCS	[M-2H]-	190.525	30932474
DeepCCS	[M+Na]+	165.449	30932474
AllCCS	[M+H]+	161.3	32859911
AllCCS	[M+H-H2O]+	157.7	32859911
AllCCS	[M+NH4]+	164.7	32859911
AllCCS	[M+Na]+	165.7	32859911
AllCCS	[M-H]-	159.1	32859911
AllCCS	[M+Na-2H]-	158.8	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyridine N-oxide glucuronide	O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]([C@@H]1O)C(O)=O	3917.4	Standard polar	33892256
Pyridine N-oxide glucuronide	O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]([C@@H]1O)C(O)=O	2435.7	Standard non polar	33892256
Pyridine N-oxide glucuronide	O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]([C@@H]1O)C(O)=O	2320.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyridine N-oxide glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@@H]1O	2323.8	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	2326.0	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]1C(=O)O	2318.1	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O	2258.5	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	2341.2	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2290.5	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C	2334.7	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2288.6	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O	2330.9	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2287.7	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2321.2	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2356.4	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2306.3	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2314.1	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2363.8	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@@H]1O	2588.6	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	2596.8	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@H]1C(=O)O	2586.6	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O	2537.7	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2843.8	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2812.9	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	2837.0	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2810.3	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2845.4	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2820.0	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3011.9	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[N+]2=CC=CC=C2)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3026.4	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3009.6	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3022.4	Semi standard non polar	33892256
Pyridine N-oxide glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](O[N+]2=CC=CC=C2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3198.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridine N-oxide glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9520000000-cb4a2db80613fc91bf2a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridine N-oxide glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0f6y-4051690000-61cecaa3438bf5ad12e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridine N-oxide glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyridine N-oxide glucuronide 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 - Pyridine N-oxide glucuronide 10V, Positive-QTOF	splash10-0fk9-1090000000-d9220777788aaba246f0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridine N-oxide glucuronide 20V, Positive-QTOF	splash10-001i-9000000000-ef2164c9137222253633	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridine N-oxide glucuronide 40V, Positive-QTOF	splash10-001i-9100000000-da086ecb06f95809f2ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridine N-oxide glucuronide 10V, Positive-QTOF	splash10-0fk9-0090000000-4c0ad7c76ca843d5e070	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridine N-oxide glucuronide 20V, Positive-QTOF	splash10-0uni-3490000000-67e835a2b5d6ebe5ef8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyridine N-oxide glucuronide 40V, Positive-QTOF	splash10-001i-9000000000-091b834641a18d7e8148	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770061

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Pyridine N-oxide glucuronide (HMDB0061177)

MOL for HMDB0061177 (Pyridine N-oxide glucuronide)

3D MOL for HMDB0061177 (Pyridine N-oxide glucuronide)

3D SDF for HMDB0061177 (Pyridine N-oxide glucuronide)

3D-SDF for HMDB0061177 (Pyridine N-oxide glucuronide)

PDB for HMDB0061177 (Pyridine N-oxide glucuronide)

3D PDB for HMDB0061177 (Pyridine N-oxide glucuronide)

SMILES for HMDB0061177 (Pyridine N-oxide glucuronide)

INCHI for HMDB0061177 (Pyridine N-oxide glucuronide)

Structure for HMDB0061177 (Pyridine N-oxide glucuronide)

3D Structure for HMDB0061177 (Pyridine N-oxide glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra