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Showing metabocard for 2-Ethyl-3-methylpyrazine, 9CI (HMDB0041254)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:55:32 UTC
Update Date2023-02-21 17:28:36 UTC
HMDB IDHMDB0041254
Secondary Accession Numbers
  • HMDB41254
Metabolite Identification
Common Name2-Ethyl-3-methylpyrazine, 9CI
Description2-Ethyl-3-methylpyrazine, 9CI 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. 2-Ethyl-3-methylpyrazine, 9CI is a bread, corn, and earthy tasting compound. 2-Ethyl-3-methylpyrazine, 9CI has been detected, but not quantified in, several different foods, such as cereals and cereal products, potatos (Solanum tuberosum), eggs, tortilla chip, and fenugreeks (Trigonella foenum-graecum). This could make 2-ethyl-3-methylpyrazine, 9CI a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-3-methylpyrazine, 9CI.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041254 (2-Ethyl-3-methylpyrazine, 9CI)

  Mrv1652304272018132D          

  9  9  0  0  0  0            999 V2000
   -2.0625   -0.7145    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   -0.7145    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  3  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 HMDB0041254 (2-Ethyl-3-methylpyrazine, 9CI)

HMDB0041254
     RDKit          3D
2-Ethyl-3-methylpyrazine, 9CI
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.9265   -1.2186   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.4050    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -0.1781    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.9406    1.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.7815    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    0.1869   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.9380   -0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.7754   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    1.6338   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.5748    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -2.0869   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6456   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -1.0247    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.5223    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -1.3704    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    0.3411   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    2.7140   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    1.6021   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.5124   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0041254 (2-Ethyl-3-methylpyrazine, 9CI)

  Mrv1652304272018132D          

  9  9  0  0  0  0            999 V2000
   -2.0625   -0.7145    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   -0.7145    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  3  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>
HMDB0041254

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC=CN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3

> <INCHI_KEY>
LNIMMWYNSBZESE-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.1677

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.667236524027466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-3-methylpyrazine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.501177147

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5183372794087242

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
35.5541

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazine, 2-ethyl-3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041254 (2-Ethyl-3-methylpyrazine, 9CI)

HMDB0041254
     RDKit          3D
2-Ethyl-3-methylpyrazine, 9CI
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.9265   -1.2186   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.4050    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -0.1781    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.9406    1.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.7815    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    0.1869   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.9380   -0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.7754   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    1.6338   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.5748    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -2.0869   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6456   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -1.0247    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.5223    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -1.3704    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    0.3411   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    2.7140   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    1.6021   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.5124   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0041254 (2-Ethyl-3-methylpyrazine, 9CI)

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      -3.850  -1.334   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    3                                                            
CONECT    2    6                                                            
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    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 HMDB0041254 (2-Ethyl-3-methylpyrazine, 9CI)

COMPND    HMDB0041254
HETATM    1  C1  UNL     1      -1.926  -1.219  -0.359  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.287  -0.405   0.744  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.120  -0.178   0.428  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.040  -0.941   1.061  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.349  -0.781   0.804  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.708   0.187  -0.127  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.779   0.938  -0.749  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.465   0.775  -0.488  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.478   1.634  -1.192  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.935  -1.575   0.006  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.258  -2.087  -0.549  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.143  -0.646  -1.278  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.390  -1.025   1.678  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.887   0.522   0.816  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.130  -1.370   1.286  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.755   0.341  -0.358  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.163   2.714  -1.031  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.518   1.602  -0.870  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.360   1.512  -2.311  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8
CONECT    8    9
CONECT    9   17   18   19
END
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SMILES for HMDB0041254 (2-Ethyl-3-methylpyrazine, 9CI)

CCC1=NC=CN=C1C
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INCHI for HMDB0041254 (2-Ethyl-3-methylpyrazine, 9CI)

InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-ETHYL-3-methyl pyrazineHMDB
2-Ethyl-3-methyl-pyrazineHMDB
2-Methyl-3-ethylpyrazineHMDB
3-Ethyl-2-methylpyrazineHMDB
FEMA 3155HMDB
Pyrazine, 3-ethyl-2-methylHMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.1677
Monoisotopic Molecular Weight122.08439833
IUPAC Name2-ethyl-3-methylpyrazine
Traditional Namepyrazine, 2-ethyl-3-methyl-
CAS Registry Number15707-23-0
SMILES
CCC1=NC=CN=C1C
InChI Identifier
InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
InChI KeyLNIMMWYNSBZESE-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point57.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility12020 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.07Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021162
KNApSAcK IDNot Available
Chemspider ID25551
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27457
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .