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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:32:11 UTC

Update Date

2023-02-21 17:27:17 UTC

HMDB ID

HMDB0039981

Secondary Accession Numbers

HMDB39981

Metabolite Identification

Common Name

2,6-Diethyl-3,5-dimethylpyrazine

Description

2,6-Diethyl-3,5-dimethylpyrazine 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. 2,6-Diethyl-3,5-dimethylpyrazine has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2,6-diethyl-3,5-dimethylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Diethyl-3,5-dimethylpyrazine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039981
     RDKit          3D
2,6-Diethyl-3,5-dimethylpyrazine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3387   -0.4469    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -1.1288    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.4226   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.9109    0.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.2859    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.8223    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.4433    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    0.8887   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.6483   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    1.3871   -0.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    0.7508   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    1.2825   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.6046    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.9804    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.4095    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -2.1507    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -1.2540   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -1.5960    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.0812    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -0.8524   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -2.4503    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.5096   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    1.4975   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    2.7403   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.4118    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.5834   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.9141   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.0356   -0.6318 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

HMDB0039981
     RDKit          3D
2,6-Diethyl-3,5-dimethylpyrazine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3387   -0.4469    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -1.1288    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.4226   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.9109    0.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.2859    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.8223    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.4433    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    0.8887   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.6483   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    1.3871   -0.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    0.7508   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    1.2825   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.6046    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.9804    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.4095    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -2.1507    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -1.2540   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -1.5960    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.0812    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -0.8524   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -2.4503    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.5096   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    1.4975   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    2.7403   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.4118    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.5834   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.9141   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.0356   -0.6318 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3    9   11                                                  
CONECT    8    4   10   11                                                  
CONECT    9    5    7   12                                                  
CONECT   10    6    8   12                                                  
CONECT   11    7    8                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0039981
HETATM    1  C1  UNL     1      -3.339  -0.447   1.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.443  -1.129   0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.163  -0.423  -0.030  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.030  -0.911   0.534  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.159  -0.286   0.425  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.398  -0.822   1.046  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.296  -1.443   0.035  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.173   0.889  -0.295  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.431   1.648  -0.474  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.031   1.387  -0.867  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.139   0.751  -0.746  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.354   1.282  -1.355  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.018   0.605   1.278  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.317  -0.980   2.090  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.380  -0.410   0.747  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.217  -2.151   0.513  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.008  -1.254  -0.806  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.060  -1.596   1.768  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.971  -0.081   1.630  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.231  -0.852  -0.035  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.592  -2.450   0.378  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.836  -1.510  -0.979  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.881   1.498  -1.480  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.177   2.740  -0.328  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.173   1.412   0.286  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.105   0.583  -1.670  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.112   1.914  -2.263  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.784   2.036  -0.632  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   11
CONECT    4    5
CONECT    5    6    8    8
CONECT    6    7   18   19
CONECT    7   20   21   22
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   11   11
CONECT   11   12
CONECT   12   26   27   28
END

HMDB0039981
     RDKit          3D
2,6-Diethyl-3,5-dimethylpyrazine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3387   -0.4469    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -1.1288    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.4226   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -0.9109    0.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.2859    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.8223    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.4433    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    0.8887   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.6483   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    1.3871   -0.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    0.7508   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    1.2825   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.6046    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.9804    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.4095    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -2.1507    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -1.2540   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -1.5960    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.0812    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -0.8524   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -2.4503    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.5096   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    1.4975   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    2.7403   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.4118    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.5834   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.9141   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.0356   -0.6318 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆N₂

Average Molecular Weight

164.2474

Monoisotopic Molecular Weight

164.131348522

IUPAC Name

2,6-diethyl-3,5-dimethylpyrazine

Traditional Name

2,6-diethyl-3,5-dimethylpyrazine

CAS Registry Number

18940-74-4

SMILES

CCC1=NC(CC)=C(C)N=C1C

InChI Identifier

InChI=1S/C10H16N2/c1-5-9-7(3)11-8(4)10(6-2)12-9/h5-6H2,1-4H3

InChI Key

LQIGIQZSHAYEKN-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039981)
Cell membrane (HMDB: HMDB0039981)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039981)

Source

Exogenous

Food

Food (HMDB: HMDB0039981)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Endogenous

Plant

Coffea (HMDB: HMDB0039981)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039981)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	144 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.17 g/L	ALOGPS
logP	2.61	ALOGPS
logP	1.46	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.36 m³·mol⁻¹	ChemAxon
Polarizability	19.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.949	31661259
DarkChem	[M-H]-	136.01	31661259
DeepCCS	[M+H]+	143.028	30932474
DeepCCS	[M-H]-	139.927	30932474
DeepCCS	[M-2H]-	176.651	30932474
DeepCCS	[M+Na]+	152.129	30932474
AllCCS	[M+H]+	136.8	32859911
AllCCS	[M+H-H2O]+	132.5	32859911
AllCCS	[M+NH4]+	140.8	32859911
AllCCS	[M+Na]+	141.9	32859911
AllCCS	[M-H]-	140.6	32859911
AllCCS	[M+Na-2H]-	142.0	32859911
AllCCS	[M+HCOO]-	143.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Diethyl-3,5-dimethylpyrazine	CCC1=NC(CC)=C(C)N=C1C	1549.6	Standard polar	33892256
2,6-Diethyl-3,5-dimethylpyrazine	CCC1=NC(CC)=C(C)N=C1C	1193.4	Standard non polar	33892256
2,6-Diethyl-3,5-dimethylpyrazine	CCC1=NC(CC)=C(C)N=C1C	1236.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-2900000000-2e85fa525bc173c1bfeb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 10V, Positive-QTOF	splash10-014i-0900000000-c14e13690cd967e362a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 20V, Positive-QTOF	splash10-014i-0900000000-a132a79f76a9773d5686	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 40V, Positive-QTOF	splash10-00kf-9200000000-e3e7c338c6a3591effa2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 10V, Negative-QTOF	splash10-03di-0900000000-0278d5010419a699c6ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 20V, Negative-QTOF	splash10-03di-0900000000-4c6fbbcdb15164ac795e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 40V, Negative-QTOF	splash10-02ti-3900000000-b166e0d5748d8aa54041	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 10V, Positive-QTOF	splash10-014i-0900000000-bb7813ae803517e67e94	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 20V, Positive-QTOF	splash10-014i-3900000000-d0f2428ad05221809dbb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 40V, Positive-QTOF	splash10-014i-9200000000-7e5bb704fe924007c0b7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 10V, Negative-QTOF	splash10-03di-0900000000-bc52f4132052bb241368	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 20V, Negative-QTOF	splash10-03di-4900000000-b23b13ff68bd823a05bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diethyl-3,5-dimethylpyrazine 40V, Negative-QTOF	splash10-0006-9200000000-c73eda337565f496283a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019663

KNApSAcK ID

Not Available

Chemspider ID

14578523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22152543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1630201

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,6-Diethyl-3,5-dimethylpyrazine (HMDB0039981)

MOL for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

3D MOL for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

3D SDF for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

3D-SDF for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

PDB for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

3D PDB for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

SMILES for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

INCHI for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

Structure for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

3D Structure for HMDB0039981 (2,6-Diethyl-3,5-dimethylpyrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra