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Showing metabocard for Picolinamide (HMDB0256533)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:02:52 UTC
Update Date2021-09-26 23:12:16 UTC
HMDB IDHMDB0256533
Secondary Accession NumbersNone
Metabolite Identification
Common NamePicolinamide
Descriptionpicolinamide belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide. Based on a literature review very few articles have been published on picolinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Picolinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Picolinamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256533 (Picolinamide)

  Mrv1652304272018342D          

  9  9  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for HMDB0256533 (Picolinamide)

HMDB0256533
     RDKit          3D
Picolinamide
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5595    1.2309   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.1102   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -1.0958   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.1328   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -1.0598   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -1.0571   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.1188   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2831   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    1.2941   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    2.1458    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -1.3941    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.0205   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.0242   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.1112   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    2.2247    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
  9  4  1  0
  1 10  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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3D SDF for HMDB0256533 (Picolinamide)

  Mrv1652304272018342D          

  9  9  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256533

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)

> <INCHI_KEY>
IBBMAWULFFBRKK-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O

> <MOLECULAR_WEIGHT>
122.127

> <EXACT_MASS>
122.048012821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.827621419405823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2-carboximidic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6378083806280169

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.733571476171836

> <JCHEM_PKA_STRONGEST_BASIC>
4.89742193114799

> <JCHEM_POLAR_SURFACE_AREA>
56.97

> <JCHEM_REFRACTIVITY>
43.5441

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256533 (Picolinamide)

HMDB0256533
     RDKit          3D
Picolinamide
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5595    1.2309   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.1102   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -1.0958   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.1328   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -1.0598   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -1.0571   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.1188   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2831   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    1.2941   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    2.1458    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -1.3941    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.0205   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.0242   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.1112   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    2.2247    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
  9  4  1  0
  1 10  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 HMDB0256533 (Picolinamide)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.770   4.001   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6    8                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    4    5                                                       
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0256533 (Picolinamide)

COMPND    HMDB0256533
HETATM    1  N1  UNL     1       2.560   1.231  -0.051  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.935   0.110  -0.135  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.592  -1.096  -0.231  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.488   0.133  -0.128  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.194  -1.060  -0.218  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.567  -1.057  -0.213  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.279   0.119  -0.120  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.560   1.283  -0.032  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.216   1.294  -0.036  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.091   2.146   0.022  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.355  -1.394   0.356  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.342  -2.021  -0.294  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.079  -2.024  -0.286  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.359   0.111  -0.116  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.108   2.225   0.042  1.00  0.00           H  
CONECT    1    2    2   10
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    9   15
END
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SMILES for HMDB0256533 (Picolinamide)

OC(=N)C1=CC=CC=N1
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INCHI for HMDB0256533 (Picolinamide)

InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Aminocarbonyl-pyridineChEBI
2-CarbamoylpyridineChEBI
2-PyridinecarboxamideChEBI
alpha-PicolinamideChEBI
Picolinic acid amideChEBI
PicolinoylamideChEBI
a-PicolinamideGenerator
Α-picolinamideGenerator
Picolinate amideGenerator
Chemical FormulaC6H6N2O
Average Molecular Weight122.127
Monoisotopic Molecular Weight122.048012821
IUPAC Namepyridine-2-carboximidic acid
Traditional Namepyridine-2-carboxamide
CAS Registry NumberNot Available
SMILES
OC(=N)C1=CC=CC=N1
InChI Identifier
InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
InChI KeyIBBMAWULFFBRKK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxamides
Alternative Parents
Substituents
  • Pyridinecarboxamide
  • 2-heteroaryl carboxamide
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14342
KEGG Compound IDC01950
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8200
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1274821
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]