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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:32:05 UTC

Update Date

2023-02-21 17:27:17 UTC

HMDB ID

HMDB0039979

Secondary Accession Numbers

HMDB39979

Metabolite Identification

Common Name

2,5-Diethyl-3,6-dimethylpyrazine

Description

2,5-Diethyl-3,6-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. 2,5-Diethyl-3,6-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 2,5-diethyl-3,6-dimethylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Diethyl-3,6-dimethylpyrazine.

Structure

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

HMDB0039979
     RDKit          3D
2,5-Diethyl-3,6-dimethylpyrazine
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3949   -0.7884    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.0039   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    0.1401   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.6436   -1.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.5123   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -1.3806   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.4066   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    0.5491    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.6125    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    1.1856    0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    1.0750    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.9164    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.9732    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -1.7420   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.1983    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    0.9836   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.5104   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -2.3984   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -0.9958   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.4351   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    0.5764   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.5180    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.4663    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -1.5816    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -0.6473    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    2.5468    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.3421    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.6501    1.7349 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  7 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
  6 20  1  0
  8 21  1  0
  8 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

HMDB0039979
     RDKit          3D
2,5-Diethyl-3,6-dimethylpyrazine
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3949   -0.7884    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.0039   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    0.1401   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.6436   -1.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.5123   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -1.3806   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.4066   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    0.5491    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.6125    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    1.1856    0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    1.0750    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.9164    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.9732    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -1.7420   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.1983    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    0.9836   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.5104   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -2.3984   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -0.9958   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.4351   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    0.5764   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.5180    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.4663    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -1.5816    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -0.6473    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    2.5468    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.3421    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.6501    1.7349 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  7 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
  6 20  1  0
  8 21  1  0
  8 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       2.667  -3.080   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  -0.770   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  -2.310   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       0.000   0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.667   0.000   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   12                                                  
CONECT    8    4   10   11                                                  
CONECT    9    5    7   11                                                  
CONECT   10    6    8   12                                                  
CONECT   11    8    9                                                       
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0039979
HETATM    1  C1  UNL     1       3.395  -0.788   0.256  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.720  -0.004  -0.846  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.260   0.140  -0.552  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.389  -0.644  -1.207  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.946  -0.512  -0.932  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.899  -1.381  -1.653  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.362   0.407  -0.004  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.806   0.549   0.284  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.258  -0.612   1.141  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.440   1.186   0.642  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.874   1.075   0.389  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.892   1.916   1.074  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.689  -0.973   1.098  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.829  -1.742  -0.127  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.241  -0.198   0.657  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.186   0.984  -0.912  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.861  -0.510  -1.813  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.900  -2.398  -1.208  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.909  -0.996  -1.683  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.567  -1.435  -2.736  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.453   0.576  -0.605  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.024   1.518   0.808  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.326  -0.466   1.440  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.209  -1.582   0.615  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.665  -0.647   2.100  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.472   2.547   0.369  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.616   1.342   1.670  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.341   2.650   1.735  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    7    7
CONECT    6   18   19   20
CONECT    7    8   10
CONECT    8    9   21   22
CONECT    9   23   24   25
CONECT   10   11   11
CONECT   11   12
CONECT   12   26   27   28
END

HMDB0039979
     RDKit          3D
2,5-Diethyl-3,6-dimethylpyrazine
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3949   -0.7884    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.0039   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    0.1401   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.6436   -1.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.5123   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -1.3806   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.4066   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    0.5491    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.6125    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    1.1856    0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    1.0750    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.9164    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.9732    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -1.7420   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.1983    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    0.9836   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.5104   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -2.3984   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -0.9958   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.4351   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    0.5764   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.5180    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.4663    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -1.5816    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -0.6473    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    2.5468    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.3421    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.6501    1.7349 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  7 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
  6 20  1  0
  8 21  1  0
  8 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

2,5-diethyl-3,6-dimethylpyrazine

Traditional Name

2,5-diethyl-3,6-dimethylpyrazine

CAS Registry Number

18903-30-5

SMILES

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

InChI Identifier

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

InChI Key

WOKWCTYNOKUPRA-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: HMDB0039979)
Cell membrane (HMDB: HMDB0039979)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039979)

Source

Exogenous

Exogenous (HMDB: HMDB0039979)

Food

Food (HMDB: HMDB0039979)

Coffee and coffee product

Coffee

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

Coffee and coffee products (FooDB: FOOD00861)

Endogenous

Plant

Coffea (HMDB: HMDB0039979)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039979)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	221.00 to 222.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	144 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.226 (est)	The Good Scents Company Information System

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)	1.98	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	19.86 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]+	138.032	31661259
DarkChem	[M-H]-	136.638	31661259
DeepCCS	[M+H]+	142.742	30932474
DeepCCS	[M-H]-	139.617	30932474
DeepCCS	[M-2H]-	176.277	30932474
DeepCCS	[M+Na]+	151.813	30932474
AllCCS	[M+H]+	137.2	32859911
AllCCS	[M+H-H2O]+	132.9	32859911
AllCCS	[M+NH4]+	141.1	32859911
AllCCS	[M+Na]+	142.3	32859911
AllCCS	[M-H]-	141.4	32859911
AllCCS	[M+Na-2H]-	142.8	32859911
AllCCS	[M+HCOO]-	144.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.13 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0065 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.5 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	82.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	760.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	304.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	360.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	340.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	329.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	782.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	280.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1337.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	396.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	411.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	113.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Diethyl-3,6-dimethylpyrazine	CCC1=NC(C)=C(CC)N=C1C	1544.3	Standard polar	33892256
2,5-Diethyl-3,6-dimethylpyrazine	CCC1=NC(C)=C(CC)N=C1C	1189.9	Standard non polar	33892256
2,5-Diethyl-3,6-dimethylpyrazine	CCC1=NC(C)=C(CC)N=C1C	1225.6	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 - 2,5-Diethyl-3,6-dimethylpyrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-3900000000-df0e86c56872074124b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Diethyl-3,6-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 - 2,5-Diethyl-3,6-dimethylpyrazine 10V, Positive-QTOF	splash10-014i-0900000000-12edf188b92c24dad01d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 20V, Positive-QTOF	splash10-014i-0900000000-fbdd5c5617a462249d3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 40V, Positive-QTOF	splash10-014i-9300000000-6a8780aeb59ddcfb8555	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 10V, Negative-QTOF	splash10-03di-0900000000-0278d5010419a699c6ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 20V, Negative-QTOF	splash10-03di-0900000000-4c6fbbcdb15164ac795e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 40V, Negative-QTOF	splash10-014i-3900000000-1b8e66d1b5ef23909574	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 10V, Negative-QTOF	splash10-03di-0900000000-bc52f4132052bb241368	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 20V, Negative-QTOF	splash10-03di-0900000000-db39e4fdcf84b23394f9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 40V, Negative-QTOF	splash10-0006-9500000000-c7e2ee140919487ed561	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 10V, Positive-QTOF	splash10-014i-0900000000-bb7813ae803517e67e94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 20V, Positive-QTOF	splash10-014i-2900000000-21cb2d5235a5ffed6318	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diethyl-3,6-dimethylpyrazine 40V, Positive-QTOF	splash10-02h9-9500000000-6098257972616bceaf5b	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

FDB019661

KNApSAcK ID

Not Available

Chemspider ID

10307217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12669071

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1630191

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 2,5-Diethyl-3,6-dimethylpyrazine (HMDB0039979)

MOL for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

3D MOL for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

3D SDF for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

3D-SDF for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

PDB for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

3D PDB for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

SMILES for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

INCHI for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

Structure for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

3D Structure for HMDB0039979 (2,5-Diethyl-3,6-dimethylpyrazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra