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Showing metabocard for Trimethylpyrazine (HMDB0031844)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:45:55 UTC
Update Date2023-02-21 17:21:21 UTC
HMDB IDHMDB0031844
Secondary Accession Numbers
  • HMDB31844
Metabolite Identification
Common NameTrimethylpyrazine
DescriptionTrimethylpyrazine, also known as fema 3244, 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. Trimethylpyrazine is a cocoa, earthy, and hazelnut tasting compound. trimethylpyrazine is found, on average, in the highest concentration in kohlrabis. trimethylpyrazine has also been detected, but not quantified, in several different foods, such as green vegetables, pepper (c. annuum), orange bell peppers, potato, and red bell peppers. This could make trimethylpyrazine a potential biomarker for the consumption of these foods. Found in many foodstuffs e.g. asparagus, baked potato, wheat bread, Swiss cheese, coffee, black tea, roasted filbert and peanut, and soybean.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031844 (Trimethylpyrazine)

  Mrv1652304272019112D          

  9  9  0  0  0  0            999 V2000
    0.8250   -1.4290    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
   -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   -0.7144    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for HMDB0031844 (Trimethylpyrazine)

HMDB0031844
     RDKit          3D
Trimethylpyrazine
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1043    0.6022   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.1578   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.0302   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -1.4634   -0.8138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.7414   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.1808   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.4453    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    1.2658    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.8804    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.4867   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -0.2047   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.8875    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.6061   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.4739    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.4656   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -2.1201   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.0452    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3308    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.1845    1.9773 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0031844 (Trimethylpyrazine)

  Mrv1652304272019112D          

  9  9  0  0  0  0            999 V2000
    0.8250   -1.4290    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
   -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   -0.7144    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031844

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN=C(C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3

> <INCHI_KEY>
IAEGWXHKWJGQAZ-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.1677

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.94124903813873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5-trimethylpyrazine

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.06798853099999991

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0771269222209257

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
35.5187

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazine, trimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031844 (Trimethylpyrazine)

HMDB0031844
     RDKit          3D
Trimethylpyrazine
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1043    0.6022   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.1578   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.0302   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -1.4634   -0.8138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.7414   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.1808   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.4453    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    1.2658    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.8804    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.4867   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -0.2047   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.8875    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.6061   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.4739    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.4656   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -2.1201   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.0452    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3308    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.1845    1.9773 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0031844 (Trimethylpyrazine)

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  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   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      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.770   1.334   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    8                                                       
CONECT    5    1    4    9                                                  
CONECT    6    2    7    8                                                  
CONECT    7    3    6    9                                                  
CONECT    8    4    6                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031844 (Trimethylpyrazine)

COMPND    HMDB0031844
HETATM    1  C1  UNL     1       3.104   0.602  -0.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.686   0.158  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.353  -1.030  -0.714  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.083  -1.463  -0.814  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.932  -0.741  -0.304  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.350  -1.181  -0.391  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.597   0.445   0.314  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.695   1.266   0.888  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.672   0.880   0.415  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.229   1.487  -0.671  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.765  -0.205  -0.326  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.376   0.888   1.048  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.194  -1.606  -1.124  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.715  -1.474   0.631  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.002  -0.466  -0.895  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.366  -2.120  -0.986  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.660   1.045   0.432  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.453   2.331   0.619  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.691   1.184   1.977  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   14   15   16
CONECT    7    8    9    9
CONECT    8   17   18   19
END
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SMILES for HMDB0031844 (Trimethylpyrazine)

CC1=CN=C(C)C(C)=N1
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INCHI for HMDB0031844 (Trimethylpyrazine)

InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
235-Trimethyl-pyrazineChEMBL, HMDB
2,3,5-TRIMETHYL pyrazineHMDB, MeSH
2,3,5-Trimethyl-pyrazineHMDB
2,3,6-TrimethylpyrazineHMDB
FEMA 3244HMDB
Pyrazine, 2,3,5-trimethylHMDB
Trimethyl-pyrazineHMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.1677
Monoisotopic Molecular Weight122.08439833
IUPAC Name2,3,5-trimethylpyrazine
Traditional Namepyrazine, trimethyl-
CAS Registry Number14667-55-1
SMILES
CC1=CN=C(C)C(C)=N1
InChI Identifier
InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
InChI KeyIAEGWXHKWJGQAZ-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 application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.95Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008527
KNApSAcK IDC00053868
Chemspider ID24972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylpyrazine
METLIN IDNot Available
PubChem Compound26808
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