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Showing metabocard for 2-Ethylpyrazine (HMDB0031849)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:57 UTC
Update Date2023-02-21 17:21:22 UTC
HMDB IDHMDB0031849
Secondary Accession Numbers
  • HMDB31849
Metabolite Identification
Common Name2-Ethylpyrazine
Description2-Ethylpyrazine, also known as fema 3281 or moldin, 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-Ethylpyrazine is a bitter, cocoa, and musty tasting compound. 2-Ethylpyrazine has been detected, but not quantified, in several different foods, such as asparagus, pulses, cocoa and cocoa products, cereals and cereal products, and tortilla chips.
Structure
Data?1677000082
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031849 (2-Ethylpyrazine)

  Mrv1652304272019192D          

  8  8  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
   -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  2  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
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3D MOL for HMDB0031849 (2-Ethylpyrazine)

HMDB0031849
     RDKit          3D
2-Ethylpyrazine
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2812    0.2147    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.8386   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.3298   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.3663   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.8034   -1.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.5970    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -0.1073    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.5529    0.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.6919   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.0276    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -0.2102    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -1.1718   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -1.7133    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621    0.5524   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.9461    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.2753    1.9347 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  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0031849 (2-Ethylpyrazine)

  Mrv1652304272019192D          

  8  8  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
   -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  2  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031849

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3

> <INCHI_KEY>
KVFIJIWMDBAGDP-UHFFFAOYSA-N

> <FORMULA>
C6H8N2

> <MOLECULAR_WEIGHT>
108.1411

> <EXACT_MASS>
108.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.662644797923807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylpyrazine

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.36980697799999995

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.270611241657058

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
30.9626

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031849 (2-Ethylpyrazine)

HMDB0031849
     RDKit          3D
2-Ethylpyrazine
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2812    0.2147    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.8386   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.3298   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.3663   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.8034   -1.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.5970    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -0.1073    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.5529    0.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.6919   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.0276    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -0.2102    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -1.1718   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -1.7133    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621    0.5524   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.9461    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.2753    1.9347 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  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0031849 (2-Ethylpyrazine)

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      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.770   1.334   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7                                                       
CONECT    6    2    5    8                                                  
CONECT    7    3    5                                                       
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0031849 (2-Ethylpyrazine)

COMPND    HMDB0031849
HETATM    1  C1  UNL     1       2.281   0.215   0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.345  -0.839  -0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.037  -0.330  -0.179  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.626   0.366  -1.209  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.888   0.803  -1.084  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.635   0.597   0.018  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.022  -0.107   1.044  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.756  -0.553   0.934  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.887   0.692  -0.512  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.732   1.028   0.807  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.023  -0.210   1.021  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.627  -1.172  -1.269  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.409  -1.713   0.430  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.062   0.552  -2.107  1.00  0.00           H  
HETATM   15  H7  UNL     1      -3.654   0.946   0.127  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.623  -0.275   1.935  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6
CONECT    6    7   15
CONECT    7    8    8   16
END
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SMILES for HMDB0031849 (2-Ethylpyrazine)

CCC1=NC=CN=C1
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INCHI for HMDB0031849 (2-Ethylpyrazine)

InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-1,4-diazineChEBI
FEMA 3281ChEBI
FEMA no. 3281ChEBI
2-Ethyl-pyrazineHMDB
Ethyl-pyrazineHMDB
EthylpyrazineHMDB
MoldinHMDB
Chemical FormulaC6H8N2
Average Molecular Weight108.1411
Monoisotopic Molecular Weight108.068748266
IUPAC Name2-ethylpyrazine
Traditional Name2-ethyl pyrazine
CAS Registry Number13925-00-3
SMILES
CCC1=NC=CN=C1
InChI Identifier
InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
InChI KeyKVFIJIWMDBAGDP-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 Descriptors
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 Point152.00 to 153.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility28410 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.69Not 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 IDFDB008533
KNApSAcK IDNot Available
Chemspider ID24533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26331
PDB IDNot Available
ChEBI ID73232
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References