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Showing metabocard for Methylpyrazine (HMDB0033112)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:48 UTC
Update Date2023-02-21 17:23:04 UTC
HMDB IDHMDB0033112
Secondary Accession Numbers
  • HMDB33112
Metabolite Identification
Common NameMethylpyrazine
DescriptionMethylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Methylpyrazine is a chocolate, cocoa, and green tasting compound. Methylpyrazine is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). Methylpyrazine has also been detected, but not quantified in, several different foods, such as black tea, cocoa beans (Theobroma cacao), pulses, tortilla, and taco. This could make methylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methylpyrazine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033112 (Methylpyrazine)

  Mrv1652304272018132D          

  7  7  0  0  0  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for HMDB0033112 (Methylpyrazine)

HMDB0033112
     RDKit          3D
Methylpyrazine
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9913   -0.3796   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -0.1264   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    1.0463    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.2894    0.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3894    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.7824   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -1.0269   -0.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.8471   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    0.6158   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -1.0635    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    1.7761    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.6141    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.5050   -0.2776 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
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0033112 (Methylpyrazine)

  Mrv1652304272018132D          

  7  7  0  0  0  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033112

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3

> <INCHI_KEY>
CAWHJQAVHZEVTJ-UHFFFAOYSA-N

> <FORMULA>
C5H6N2

> <MOLECULAR_WEIGHT>
94.1145

> <EXACT_MASS>
94.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.732087004064836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpyrazine

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.3307288689999999

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.4225769819721823

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
26.3357

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033112 (Methylpyrazine)

HMDB0033112
     RDKit          3D
Methylpyrazine
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9913   -0.3796   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -0.1264   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    1.0463    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.2894    0.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3894    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.7824   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -1.0269   -0.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.8471   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    0.6158   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -1.0635    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    1.7761    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.6141    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.5050   -0.2776 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
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0033112 (Methylpyrazine)

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      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   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      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.770   1.334   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    1    4    7                                                  
CONECT    6    2    4                                                       
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0033112 (Methylpyrazine)

COMPND    HMDB0033112
HETATM    1  C1  UNL     1      -1.991  -0.380  -0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.567  -0.126  -0.156  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.186   1.046   0.464  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.095   1.289   0.803  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.063   0.389   0.549  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.681  -0.782  -0.071  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.402  -1.027  -0.411  1.00  0.00           N  
HETATM    8  H1  UNL     1      -2.088  -0.847  -1.527  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.482   0.616  -0.560  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.469  -1.064   0.212  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.984   1.776   0.668  1.00  0.00           H  
HETATM   12  H5  UNL     1       3.082   0.614   0.834  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.444  -1.505  -0.278  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4   11
CONECT    4    5    5
CONECT    5    6   12
CONECT    6    7    7   13
END
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SMILES for HMDB0033112 (Methylpyrazine)

CC1=NC=CN=C1
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INCHI for HMDB0033112 (Methylpyrazine)

InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-MethylpyrazineChEMBL, HMDB
2-Methyl-1,4-diazineHMDB
2-Methyl-pyrazineHMDB
FEMA 3309HMDB
Methyl-pyrazineHMDB
Chemical FormulaC5H6N2
Average Molecular Weight94.1145
Monoisotopic Molecular Weight94.053098202
IUPAC Name2-methylpyrazine
Traditional Name2-methylpyrazine
CAS Registry Number109-08-0
SMILES
CC1=NC=CN=C1
InChI Identifier
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
InChI KeyCAWHJQAVHZEVTJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-29 °CNot Available
Boiling Point135.00 °C. @ 761.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.21Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011112
KNApSAcK IDC00052646
Chemspider ID7688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylpyrazine
METLIN IDNot Available
PubChem Compound7976
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References