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Showing metabocard for 2-Hydroxynicotinic acid (HMDB0059710)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-01-09 12:11:21 UTC
Update Date2023-02-21 17:29:14 UTC
HMDB IDHMDB0059710
Secondary Accession Numbers
  • HMDB59710
Metabolite Identification
Common Name2-Hydroxynicotinic acid
Description2-Hydroxynicotinic acid, also known as 2-hydroxypyridine-3-carboxylic acid, is a member of the class of compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. 2-Hydroxynicotinic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 2-Hydroxynicotinic acid can be found in urine. 2-Hydroxynicotinic acid is a white to light yellow powder soluble in water. Its melting point is 258-261°C.
Structure
Data?1677000554
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059710 (2-Hydroxynicotinic acid)

  Mrv1652305111819362D          

 10 10  0  0  0  0            999 V2000
 9999.269810000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.269810001.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.700910001.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.699910000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.985410000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9854 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6999 9998.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4144 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.414410000.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5555 9999.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8  9  1  0  0  0  0
  4  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059710 (2-Hydroxynicotinic acid)

HMDB0059710
     RDKit          3D
2-Hydroxynicotinic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5909   -1.1499    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -0.1114    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    0.9479    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.0925    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.1768    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -1.1434    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -0.0189   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    1.0420   -0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.0114   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    2.0224   -0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8001   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -2.0580    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -2.0128    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    0.0331   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    1.9069   -0.9559 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0059710 (2-Hydroxynicotinic acid)

  Mrv1652305111819362D          

 10 10  0  0  0  0            999 V2000
 9999.269810000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.269810001.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.700910001.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.699910000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.985410000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9854 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6999 9998.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4144 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.414410000.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5555 9999.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8  9  1  0  0  0  0
  4  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059710

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)

> <INCHI_KEY>
UEYQJQVBUVAELZ-UHFFFAOYSA-N

> <FORMULA>
C6H5NO3

> <MOLECULAR_WEIGHT>
139.1088

> <EXACT_MASS>
139.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.162023387614003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-1,2-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.3958950103333333

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.31963008597696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8281070346340558

> <JCHEM_PKA_STRONGEST_BASIC>
-5.164209063043092

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
34.1196

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-1H-pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059710 (2-Hydroxynicotinic acid)

HMDB0059710
     RDKit          3D
2-Hydroxynicotinic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5909   -1.1499    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -0.1114    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    0.9479    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.0925    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.1768    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -1.1434    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -0.0189   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    1.0420   -0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.0114   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    2.0224   -0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8001   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -2.0580    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -2.0128    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    0.0331   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    1.9069   -0.9559 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0059710 (2-Hydroxynicotinic acid)

HEADER    PROTEIN                                 11-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-18         0                                  
HETATM    1  C   UNK     0    8665.3048667.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8665.3048668.977   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8667.9758668.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8667.9738667.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8666.6398666.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.6398665.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.9738664.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8669.3078665.127   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8669.3078666.667   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0    8663.9708666.666   0.000  0.00  0.00           O+0
CONECT    1    2    5   10                                                  
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    5    9    3                                                  
CONECT    5    4    6    1                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0059710 (2-Hydroxynicotinic acid)

COMPND    HMDB0059710
HETATM    1  O1  UNL     1       2.591  -1.150   0.895  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.035  -0.111   0.414  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.862   0.948   0.141  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.594  -0.093   0.182  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.204  -1.177   0.469  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.583  -1.143   0.241  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.178  -0.019  -0.279  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.386   1.042  -0.558  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.045   1.011  -0.337  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.678   2.022  -0.609  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.654   0.800  -0.489  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.253  -2.058   0.875  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.205  -2.013   0.474  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.240   0.033  -0.465  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.827   1.907  -0.956  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9   15
CONECT    9   10   10
END
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SMILES for HMDB0059710 (2-Hydroxynicotinic acid)

OC(=O)C1=CC=CNC1=O
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INCHI for HMDB0059710 (2-Hydroxynicotinic acid)

InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-HydroxynicotinateGenerator
1,2-Dihydro-2-oxo-3-pyridinecarboxylic acidHMDB
1,2-Dihydro-2-oxonicotinic acidHMDB
2-Hydroxy-3-carboxypyridineHMDB
2-Hydroxypyridine-3-carboxylic acidHMDB
2-oxo-1,2-Dihydropyridine-3-carboxylic acidHMDB
2-oxo-1H-Pyridine-3-carboxylic acidHMDB
2-Oxopyridine-3-carboxylic acidHMDB
3-Carboxy-2-pyridoneHMDB
2-Hydroxypyridine-3-carboxylateGenerator
2-Hydroxynicotinic acidMeSH
Chemical FormulaC6H5NO3
Average Molecular Weight139.1088
Monoisotopic Molecular Weight139.026943031
IUPAC Name2-oxo-1,2-dihydropyridine-3-carboxylic acid
Traditional Name2-oxo-1H-pyridine-3-carboxylic acid
CAS Registry Number609-71-2
SMILES
OC(=O)C1=CC=CNC1=O
InChI Identifier
InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)
InChI KeyUEYQJQVBUVAELZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Dihydropyridinecarboxylic acid derivative
  • Pyridine carboxylic acid
  • Dihydropyridine
  • Pyridinone
  • Hydropyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diabetes mellitus		 details
Associated Disorders and Diseases
Disease References
Diabetes mellitus type 2
  1. Llorach R, Urpi-Sarda M, Tulipani S, Garcia-Aloy M, Monagas M, Andres-Lacueva C: Metabolomic fingerprint in patients at high risk of cardiovascular disease by cocoa intervention. Mol Nutr Food Res. 2013 Jun;57(6):962-73. doi: 10.1002/mnfr.201200736. Epub 2013 May 2. [PubMed:23637065 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62331
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69114
PDB IDNot Available
ChEBI ID178513
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available