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Showing metabocard for 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate (HMDB0006794)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-11 16:14:28 UTC
Update Date2021-09-14 15:46:59 UTC
HMDB IDHMDB0006794
Secondary Accession Numbers
  • HMDB06794
Metabolite Identification
Common Name5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate
Description5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate.
Structure
Data?1582752406
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)


  Mrv0541 02231220512D          

 16 16  0  0  0  0            999 V2000
   -0.2191    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    1.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
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3D MOL for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

HMDB0006794
     RDKit          3D
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.2978    2.1238   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    1.2042   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.2081   -1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.1862    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.0081   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.0987    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    1.0276    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    2.2327    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    0.8530    0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -0.2622    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -0.3913   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -1.4834   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    0.7730   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -1.4494    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -1.3617    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -2.5876    0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4108   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    2.0948   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    1.2469    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.9209    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -0.0792   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.1506    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119    1.6909   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.4040   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -3.0332   -0.2449 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 15  6  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
M  END
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3D SDF for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)


  Mrv0541 02231220512D          

 16 16  0  0  0  0            999 V2000
   -0.2191    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    1.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006794

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16)

> <INCHI_KEY>
PAKGMMKOUIXEKV-UHFFFAOYSA-N

> <FORMULA>
C9H9NO6

> <MOLECULAR_WEIGHT>
227.1709

> <EXACT_MASS>
227.042987025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.85860005437544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.45332399000000023

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8539559274662696

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.533677528916019

> <JCHEM_PKA_STRONGEST_BASIC>
-5.397338741243006

> <JCHEM_POLAR_SURFACE_AREA>
124.26000000000002

> <JCHEM_REFRACTIVITY>
50.69080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-carboxyethyl)-4-hydroxy-6-oxo-5H-pyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

HMDB0006794
     RDKit          3D
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.2978    2.1238   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    1.2042   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.2081   -1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.1862    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.0081   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.0987    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    1.0276    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    2.2327    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    0.8530    0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -0.2622    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -0.3913   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -1.4834   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    0.7730   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -1.4494    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -1.3617    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -2.5876    0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4108   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    2.0948   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    1.2469    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.9209    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -0.0792   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.1506    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119    1.6909   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.4040   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -3.0332   -0.2449 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 15  6  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.409   1.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.923   1.812   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.409  -0.503   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.741   1.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.259   1.039   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.916   3.350   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.923  -1.272   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.741  -1.272   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.077   1.039   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.259  -0.503   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.767  -0.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.587  -1.272   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.212  -0.266   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.013  -1.460   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.583  -2.807   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.919  -0.506   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    3                                                            
CONECT    9    4   11                                                       
CONECT   10    5   12    7                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10   15   16                                                  
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

COMPND    HMDB0006794
HETATM    1  O1  UNL     1       4.298   2.124  -0.557  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.446   1.204  -0.630  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.651   0.208  -1.566  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.240   1.186   0.272  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.383  -0.008  -0.013  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.155  -0.099   0.857  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.747   1.028   0.739  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.408   2.233   0.991  1.00  0.00           O  
HETATM    9  N1  UNL     1      -2.083   0.853   0.328  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.624  -0.262   0.046  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.026  -0.391  -0.378  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.542  -1.483  -0.650  1.00  0.00           O  
HETATM   13  O5  UNL     1      -4.795   0.773  -0.473  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.790  -1.449   0.150  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.523  -1.362   0.521  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.188  -2.588   0.586  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.440  -0.411  -1.414  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.659   2.095  -0.054  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.609   1.247   1.291  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.992  -0.921   0.208  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.084  -0.079  -1.060  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.561  -0.151   1.916  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.412   1.691  -0.321  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.262  -2.404  -0.093  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.505  -3.033  -0.245  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   15   22
CONECT    7    8    8    9
CONECT    9   10   10
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   23
CONECT   14   15   15   24
CONECT   15   16
CONECT   16   25
END
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SMILES for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O
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INCHI for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16)
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Synonyms
ValueSource
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinic acidGenerator
5-(beta-Carboxyethyl)-4,6-dihydroxypicolinateHMDB
5-(2-Carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylateGenerator, HMDB
Chemical FormulaC9H9NO6
Average Molecular Weight227.1709
Monoisotopic Molecular Weight227.042987025
IUPAC Name5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid
Traditional Name5-(2-carboxyethyl)-4-hydroxy-6-oxo-5H-pyridine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O
InChI Identifier
InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16)
InChI KeyPAKGMMKOUIXEKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentDihydropyridinecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dihydropyridinecarboxylic acid derivative
  • Dicarboxylic acid or derivatives
  • N-acylimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Enol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.13 g/LALOGPS
logP-0.38ALOGPS
logP-0.45ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.53ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area124.26 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.69 m³·mol⁻¹ChemAxon
Polarizability19.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.97230932474
DeepCCS[M-H]-145.52930932474
DeepCCS[M-2H]-180.70730932474
DeepCCS[M+Na]+155.92130932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.932859911
AllCCS[M+Na]+153.032859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-145.932859911
AllCCS[M+HCOO]-146.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 2.71 minutes32390414
Predicted by Siyang on May 30, 202210.5486 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.77 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid106.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1293.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid292.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid77.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid286.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid320.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)149.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid670.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid171.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1089.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid223.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate738.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA191.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water393.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-(2'-Carboxyethyl)-4,6-DihydroxypicolinateOC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O3453.1Standard polar33892256
5-(2'-Carboxyethyl)-4,6-DihydroxypicolinateOC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O1742.1Standard non polar33892256
5-(2'-Carboxyethyl)-4,6-DihydroxypicolinateOC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O2047.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #1C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O2135.5Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)O)=NC(=O)C1CCC(=O)O2101.0Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #3C[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O)=C12052.5Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C)C=C1O2088.0Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #2C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O[Si](C)(C)C2143.9Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O[Si](C)(C)C)=C12095.9Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C2123.7Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O2367.0Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC(=O)C1CCC(=O)O2324.0Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O)=C12308.9Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O2510.1Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C2549.5Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12535.3Semi standard non polar33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2717.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lu-5920000000-34db0eebe1998991028c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate GC-MS (3 TMS) - 70eV, Positivesplash10-00b9-6139200000-372ff3e14b1d8b8604e02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Positive-QTOFsplash10-03di-0490000000-b25973ab1bfbe54d95202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Positive-QTOFsplash10-03e9-0920000000-95ceef583dd5d99056382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Positive-QTOFsplash10-0fki-8900000000-ea0ce6faafbf07ed0e5f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Negative-QTOFsplash10-056r-0390000000-a8eaed9d1539e12b41ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Negative-QTOFsplash10-0bw9-1940000000-40880fc7ca5263df22be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Negative-QTOFsplash10-052f-9500000000-b1845995bab276ba2f4d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Negative-QTOFsplash10-03gi-0950000000-4de548e96ed211ba61e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Negative-QTOFsplash10-01q0-0900000000-aa196a883e346a1513bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Negative-QTOFsplash10-01p6-4900000000-6994f2501e6d5238a1982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Positive-QTOFsplash10-03fr-0690000000-168c424843335c4e48912021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Positive-QTOFsplash10-00xr-0910000000-7595296cb7f7b64e62be2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Positive-QTOFsplash10-00lb-6900000000-f6f1a3bbadbb719fbe2b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024082
KNApSAcK IDNot Available
Chemspider ID35016024
KEGG Compound IDC05655
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available