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Showing metabocard for 5-Methylpyrazine-2-carboxylic Acid (HMDB0246827)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:50:27 UTC
Update Date2021-09-26 22:56:08 UTC
HMDB IDHMDB0246827
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Methylpyrazine-2-carboxylic Acid
Description5-Methylpyrazine-2-carboxylic Acid belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups. Based on a literature review a small amount of articles have been published on 5-Methylpyrazine-2-carboxylic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-methylpyrazine-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Methylpyrazine-2-carboxylic Acid 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 HMDB0246827 (5-Methylpyrazine-2-carboxylic Acid)

  Mrv1652309112101502D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0246827 (5-Methylpyrazine-2-carboxylic Acid)

HMDB0246827
     RDKit          3D
5-Methylpyrazine-2-carboxylic Acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8984   -0.0474   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -0.0768   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    0.3876    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.3625    0.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.1092   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -0.1262   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.5592   -1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.3492    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -0.5757   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.5406   -1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.9816    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    0.1909   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.7906    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    0.7749    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    1.1240    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.9631   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0246827 (5-Methylpyrazine-2-carboxylic Acid)

  Mrv1652309112101502D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246827

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(N=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)

> <INCHI_KEY>
RBYJWCRKFLGNDB-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.126

> <EXACT_MASS>
138.042927441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.93114217549979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylpyrazine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.2872956353333333

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5223811318305787

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15174453452187364

> <JCHEM_POLAR_SURFACE_AREA>
63.08

> <JCHEM_REFRACTIVITY>
33.2199

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylpyrazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246827 (5-Methylpyrazine-2-carboxylic Acid)

HMDB0246827
     RDKit          3D
5-Methylpyrazine-2-carboxylic Acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8984   -0.0474   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -0.0768   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    0.3876    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.3625    0.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.1092   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -0.1262   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.5592   -1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.3492    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -0.5757   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.5406   -1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.9816    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    0.1909   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.7906    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    0.7749    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    1.1240    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.9631   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0246827 (5-Methylpyrazine-2-carboxylic Acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246827 (5-Methylpyrazine-2-carboxylic Acid)

COMPND    HMDB0246827
HETATM    1  C1  UNL     1       2.898  -0.047  -0.151  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.398  -0.077  -0.150  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.705   0.388   0.948  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.660   0.362   0.953  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.353  -0.109  -0.099  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.814  -0.126  -0.071  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.494  -0.559  -1.034  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.481   0.349   1.051  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.666  -0.576  -1.201  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.689  -0.541  -1.182  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.329  -0.982   0.250  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.291   0.191  -1.169  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.274   0.791   0.500  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.199   0.775   1.815  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.157   1.124   1.610  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.157  -0.963  -2.068  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   15
CONECT    9   10   10   16
END
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SMILES for HMDB0246827 (5-Methylpyrazine-2-carboxylic Acid)

CC1=NC=C(N=C1)C(O)=O
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INCHI for HMDB0246827 (5-Methylpyrazine-2-carboxylic Acid)

InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Methylpyrazine-2-carboxylateGenerator
Chemical FormulaC6H6N2O2
Average Molecular Weight138.126
Monoisotopic Molecular Weight138.042927441
IUPAC Name5-methylpyrazine-2-carboxylic acid
Traditional Name5-methylpyrazine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=NC=C(N=C1)C(O)=O
InChI Identifier
InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)
InChI KeyRBYJWCRKFLGNDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazine carboxylic acids
Alternative Parents
Substituents
  • Pyrazine carboxylic acid
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 DescriptorsNot Available
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 ID109495
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122831
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 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 ]