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Showing metabocard for 2,3-Diethylpyrazine (HMDB0041253)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:55:29 UTC
Update Date2023-02-21 17:28:36 UTC
HMDB IDHMDB0041253
Secondary Accession Numbers
  • HMDB41253
Metabolite Identification
Common Name2,3-Diethylpyrazine
Description2,3-Diethylpyrazine 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. 2,3-Diethylpyrazine is a moderately basic compound (based on its pKa). 2,3-Diethylpyrazine is a green, hazelnut, and nutty-tasting compound. Outside of the human body, 2,3-diethylpyrazine has been detected, but not quantified in a few different foods such as cereals and cereal products, nuts, and potato. It occurs naturally in asparagus, black or green tea, crispbread, malt, shrimp, soya, squid, Swiss cheeses, French fries, malt, peated malt, roasted barley, wild rice (Zizania aquatica), and wort. This could make 2,3-diethylpyrazine a potential biomarker for the consumption of these foods. 2,3-Diethylpyrazine is an alkylpyrazine. These are chemical compounds based on pyrazine with different substitution patterns and are formed during the cooking of some foods via Maillard reactions. 2,3-Diethylpyrazine is a flavour component in cooked foods (e.g. baked potato, wheat bread, and roasted filbert). 2,3-Diethylpyrazine is a flavouring ingredient, additive, and odorant in foods such as cereals and products such as cigarettes. 2,3-Diethylpyrazine is a component of the aroma of roasted sesame seeds.
Structure
Data?1677000516
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041253 (2,3-Diethylpyrazine)

  Mrv1652304272018132D          

 10 10  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0041253 (2,3-Diethylpyrazine)

HMDB0041253
     RDKit          3D
2,3-Diethylpyrazine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.4006    2.4012    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    1.4809   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.0639   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -0.2641    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -1.5671    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -2.5459   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.1785   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8978   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.5975   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.2089    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    1.8189    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    3.1155   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    3.0175    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.6770    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    1.7258   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -1.8758    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -3.5947   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.2412   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -1.4490   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.5422    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.6966    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.8764    0.5615 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
  9 10  1  0
  8  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0041253 (2,3-Diethylpyrazine)

  Mrv1652304272018132D          

 10 10  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041253

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC=CN=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
GZXXANJCCWGCSV-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.589323908055983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-diethylpyrazine

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.201712994

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.4068110147677149

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
40.181

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazine, 2,3-diethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041253 (2,3-Diethylpyrazine)

HMDB0041253
     RDKit          3D
2,3-Diethylpyrazine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.4006    2.4012    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    1.4809   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.0639   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -0.2641    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -1.5671    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -2.5459   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.1785   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8978   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.5975   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.2089    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    1.8189    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    3.1155   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    3.0175    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.6770    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    1.7258   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -1.8758    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -3.5947   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.2412   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -1.4490   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.5422    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.6966    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.8764    0.5615 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
  9 10  1  0
  8  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0041253 (2,3-Diethylpyrazine)

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      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080   0.000   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  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.770   1.334   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3    8    9                                                  
CONECT    8    4    7   10                                                  
CONECT    9    5    7                                                       
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0041253 (2,3-Diethylpyrazine)

COMPND    HMDB0041253
HETATM    1  C1  UNL     1      -1.401   2.401   0.130  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.209   1.481  -0.134  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.618   0.064  -0.109  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.917  -0.264   0.144  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.273  -1.567   0.162  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.338  -2.546  -0.071  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.073  -2.179  -0.315  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.330  -0.898  -0.344  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.732  -0.598  -0.619  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.560  -0.209   0.554  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.333   1.819   0.314  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.559   3.116  -0.721  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.244   3.017   1.037  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.526   1.677   0.692  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.167   1.726  -1.123  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.293  -1.876   0.359  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.601  -3.595  -0.061  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.793   0.241  -1.362  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.262  -1.449  -1.136  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.137  -0.542   1.530  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.578  -0.697   0.514  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.774   0.876   0.562  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    8
CONECT    4    5
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   18   19
CONECT   10   20   21   22
END
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SMILES for HMDB0041253 (2,3-Diethylpyrazine)

CCC1=NC=CN=C1CC
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INCHI for HMDB0041253 (2,3-Diethylpyrazine)

InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
23-Diethyl-pyrazineChEMBL, HMDB
2,3-Diethyl-pyrazineHMDB
FEMA 3136HMDB
Chemical FormulaC8H12N2
Average Molecular Weight136.1943
Monoisotopic Molecular Weight136.100048394
IUPAC Name2,3-diethylpyrazine
Traditional Namepyrazine, 2,3-diethyl-
CAS Registry Number15707-24-1
SMILES
CCC1=NC=CN=C1CC
InChI Identifier
InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
InChI KeyGZXXANJCCWGCSV-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 Point180.00 to 182.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4458 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.51Not 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 IDFDB021161
KNApSAcK IDNot Available
Chemspider ID25552
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylpyrazine
METLIN IDNot Available
PubChem Compound27458
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017911
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.. .