MiMeDB: Showing metabocard for pyridinium-3,5-dicarboxylic acid mononucleotide (MMDBc0056285)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:21:44 UTC

Update Date

2025-10-07 16:09:42 UTC

Metabolite ID

MMDBc0056285

Metabolite Identification

Common Name

pyridinium-3,5-dicarboxylic acid mononucleotide

Description

pyridinium-3,5-dicarboxylic acid mononucleotide is a nucleotide derivative belonging to the class of pyridine carboxylic acids. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222212D          

 29 30  0  0  1  0            999 V2000
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0399   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -2.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.9078    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.8092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3856    2.0180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3460    2.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 10 13  1  1  0  0  0
  8 14  1  6  0  0  0
  9 15  1  6  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24 10  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
  7 26  1  6  0  0  0
  8 27  1  1  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
M  CHG  5  13   1  17  -1  19  -1  20  -1  21  -1
M  END


  Mrv1652306172222212D          

 29 30  0  0  1  0            999 V2000
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0399   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -2.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.9078    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6077    0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.8092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3856    2.0180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3460    2.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 10 13  1  1  0  0  0
  8 14  1  6  0  0  0
  9 15  1  6  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24 10  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
  7 26  1  6  0  0  0
  8 27  1  1  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
M  CHG  5  13   1  17  -1  19  -1  20  -1  21  -1
M  END
> <DATABASE_ID>
MMDBc0056285

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO11P/c14-8-7(4-23-25(20,21)22)24-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)19/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3/t7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
QZWRRRIWSQHKCZ-ZYUZMQFOSA-K

> <FORMULA>
C12H11NO11P

> <MOLECULAR_WEIGHT>
376.191

> <EXACT_MASS>
376.008617916

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.53523613473952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1lambda5-pyridin-1-ylium-3,5-dicarboxylate

> <JCHEM_LOGP>
-5.779822393471745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4472247835078407

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1873352870960847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319662492549854

> <JCHEM_POLAR_SURFACE_AREA>
206.24999999999997

> <JCHEM_REFRACTIVITY>
96.57219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1lambda5-pyridin-1-ylium-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.650  -1.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.846   3.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.890   3.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.808  -3.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.508  -0.265   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.460   0.659   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0       5.136   5.815   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.425   3.846   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.903  -4.646   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.339  -3.561   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -1.134   1.142   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.413  -1.511   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      11.920   3.767   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      10.931   1.826   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       9.979   4.756   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.990   2.815   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.906   1.905   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      10.455   3.291   0.000  0.00  0.00           P+0
HETATM   26  H   UNK     0       6.622   4.891   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.763   4.974   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.801   2.281   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.065   0.533   0.000  0.00  0.00           H+0
CONECT    1    5    6                                                       
CONECT    2    5   13                                                       
CONECT    3    6   13                                                       
CONECT    4    7   23                                                       
CONECT    5    1    2   11                                                  
CONECT    6    1    3   12                                                  
CONECT    7    4    8   24   26                                             
CONECT    8    7    9   14   27                                             
CONECT    9    8   10   15   28                                             
CONECT   10    9   13   24   29                                             
CONECT   11    5   16   17                                                  
CONECT   12    6   18   19                                                  
CONECT   13    2    3   10                                                  
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23    4   25                                                       
CONECT   24    7   10                                                       
CONECT   25   20   21   22   23                                             
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

Synonyms

Value	Source
Dinicotinate mononucleotide(3-)	ChEBI
Pyridinium-3,5-dicarboxylate mononucleotide	ChEBI
Dinicotinic acid mononucleotide(3-)	Generator
Pyridinium-3,5-dicarboxylic acid mononucleotide	Generator

Molecular Formula

C₁₂H₁₁NO₁₁P

Average Mass

376.191

Monoisotopic Mass

376.008617916

IUPAC Name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1lambda5-pyridin-1-ylium-3,5-dicarboxylate

Traditional Name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1lambda5-pyridin-1-ylium-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H14NO11P/c14-8-7(4-23-25(20,21)22)24-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)19/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3/t7-,8-,9-,10-/m1/s1

InChI Key

QZWRRRIWSQHKCZ-ZYUZMQFOSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nicotinic acid nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyridine nucleotides

Sub Class

Nicotinic acid nucleotides

Direct Parent

Nicotinic acid nucleotides

Alternative Parents

Substituents

Nicotinic-acid-nucleotide
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Monosaccharide phosphate
Alkaloid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Alkyl phosphate
Pyridinium
Pyridine
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Carboxylic acid salt
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Alcohol
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-5.8	ChemAxon
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	206.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.57 m³·mol⁻¹	ChemAxon
Polarizability	30.54 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

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	360.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	126.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	238.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	487.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	363.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	232.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1918.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	132.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	481.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	207.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	204.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	171.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	94.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	303.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	426.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	74.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	267.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1059.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	712.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	pyridinium-3,5-dicarboxylic acid mononucleotide_TMS_1	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1[N+]1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	standard non polar	2025-10-24	1494.44
Gas Chromatography	pyridinium-3,5-dicarboxylic acid mononucleotide_TMS_2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([N+]2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)[C@@H]1O	standard non polar	2025-10-24	2270.98
Gas Chromatography	pyridinium-3,5-dicarboxylic acid mononucleotide_TMS_3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([N+]2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2319.85
Gas Chromatography	pyridinium-3,5-dicarboxylic acid mononucleotide_TMS_1	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1[N+]1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	standard polar	2025-10-24	2155.97
Gas Chromatography	pyridinium-3,5-dicarboxylic acid mononucleotide_TMS_2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([N+]2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)[C@@H]1O	standard polar	2025-10-24	2600.11
Gas Chromatography	pyridinium-3,5-dicarboxylic acid mononucleotide_TMS_3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]([N+]2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2228.84

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0025517	L-Cysteine	pyridinium-3-carboxylic acid-5-thiocarboxylic acid mononucleotide	Pyridinium-3,5-bisthiocarboxylic acid mononucleotide synthase	Synthesis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	1	Human ; Human feces

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76962977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129626625

PDB ID

Not Available

ChEBI ID

137353

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for pyridinium-3,5-dicarboxylic acid mononucleotide (MMDBc0056285)

MOL for #<Metabolite:0x00007f9abfcbc198>

3D MOL for #<Metabolite:0x00007f9abfcbc198>

3D SDF for #<Metabolite:0x00007f9abfcbc198>

3D-SDF for #<Metabolite:0x00007f9abfcbc198>

PDB for #<Metabolite:0x00007f9abfcbc198>

3D PDB for #<Metabolite:0x00007f9abfcbc198>

SMILES for #<Metabolite:0x00007f9abfcbc198>

INCHI for #<Metabolite:0x00007f9abfcbc198>

Structure for #<Metabolite:0x00007f9abfcbc198>

3D Structure for #<Metabolite:0x00007f9abfcbc198>