Showing metabocard for 2-ethyl-3,5-dimethylpyrazine (MMDBc0004181)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:16:57 UTC
Update Date2024-09-29 10:43:44 UTC
Metabolite IDMMDBc0004181
Metabolite Identification
Common Name2-ethyl-3,5-dimethylpyrazine
Description2-Ethyl-3,5-dimethylpyrazine is found in animal foods. 2-Ethyl-3,5-dimethylpyrazine is isolated from coffee aroma. Also present in raw asparagus, wheat bread, other breads, smoked fatty fish, roast chicken, roast beef, lamb and mutton liver, black tea, hydrolyzed soy protein and other foods. 2-Ethyl-3,5-dimethylpyrazine is organoleptic agent. 2-Ethyl-3,5-dimethylpyrazine is a flavouring agent.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9231e38dc8>


  Mrv1652304272018152D          

 10 10  0  0  0  0            999 V2000
   -0.4125    2.1434    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    1.4290    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
   -0.8250    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 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  4  1  0  0  0  0
  2  6  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 10  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9231e38dc8>

HMDB0040299
     RDKit          3D
2-Ethyl-3,5-dimethylpyrazine
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7823   -0.4803   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    0.0095    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.1525    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.1746    1.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.3746    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.4654    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.6195    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    0.5577   -0.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.7561   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.8822   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    0.2869   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -1.3689   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.8075   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -0.5952    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.0329    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -2.2062    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -1.6078   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.1439   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.4724    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.6894   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    2.3838   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.5824   -1.8683 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  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
  7 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9231e38dc8>


  Mrv1652304272018152D          

 10 10  0  0  0  0            999 V2000
   -0.4125    2.1434    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    1.4290    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
   -0.8250    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 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  4  1  0  0  0  0
  2  6  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 10  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004181

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=NC=C(C)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3

> <INCHI_KEY>
JZBCTZLGKSYRSF-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.880172197593655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-3,5-dimethylpyrazine

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.6325473160000005

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0188851388263607

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
40.1456

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-3,5-dimethylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9231e38dc8>

HMDB0040299
     RDKit          3D
2-Ethyl-3,5-dimethylpyrazine
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7823   -0.4803   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    0.0095    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.1525    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.1746    1.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.3746    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.4654    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.6195    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    0.5577   -0.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.7561   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.8822   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    0.2869   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -1.3689   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.8075   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -0.5952    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.0329    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -2.2062    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -1.6078   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.1439   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.4724    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.6894   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    2.3838   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.5824   -1.8683 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  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
  7 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for #<Metabolite:0x00007f9231e38dc8>

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       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   2.667   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      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   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    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    6    9                                                       
CONECT    6    2    5   10                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    7    9                                                  
CONECT    9    5    8                                                       
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f9231e38dc8>

COMPND    HMDB0040299
HETATM    1  C1  UNL     1       2.782  -0.480  -0.595  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.097   0.009   0.676  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.630  -0.152   0.542  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.010  -1.175   1.142  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.339  -1.375   1.044  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.051  -0.465   0.284  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.531  -0.620   0.134  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.421   0.558  -0.318  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.074   0.756  -0.217  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.603   1.882  -0.878  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.401   0.287  -1.083  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.445  -1.369  -0.379  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.999  -0.807  -1.330  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.479  -0.595   1.555  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.426   1.033   0.838  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.846  -2.206   1.535  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.766  -1.608  -0.319  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.932   0.144  -0.566  1.00  0.00           H  
HETATM   19  H9  UNL     1      -4.039  -0.472   1.111  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.166   2.689  -1.061  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.365   2.384  -0.246  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.946   1.582  -1.868  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    6   16
CONECT    6    7    8
CONECT    7   17   18   19
CONECT    8    9    9
CONECT    9   10
CONECT   10   20   21   22
END
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SMILES for #<Metabolite:0x00007f9231e38dc8>

CCC1=NC=C(C)N=C1C
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INCHI for #<Metabolite:0x00007f9231e38dc8>

InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
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Synonyms
ValueSource
2,6-Dimethyl-3-ethyl-pyrazineHMDB
2,6-Dimethyl-3-ethylpyrazineHMDB
2-Ethyl-3,5(6)-dimethyl-pyrazineHMDB
2-Ethyl-3,5-dimethyl pyrazineHMDB
2-Ethyl-3,5-dimethyl-pyrazineHMDB
3,5-Dimethyl-2-ethyl-pyrazineHMDB
3,5-Dimethyl-2-ethylpyrazineHMDB
3-Ethyl-2,6-dimethylpyrazineHMDB
FEMA 3150HMDB
Pyrazine, 3-ethyl-2,6-dimethylHMDB
Molecular FormulaC8H12N2
Average Mass136.1943
Monoisotopic Mass136.100048394
IUPAC Name2-ethyl-3,5-dimethylpyrazine
Traditional Name2-ethyl-3,5-dimethylpyrazine
CAS Registry NumberNot Available
SMILES
CCC1=NC=C(C)N=C1C
InChI Identifier
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
InChI KeyJZBCTZLGKSYRSF-UHFFFAOYSA-N