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Showing metabocard for 2,3-Diethyl-5-methylpyrazine (HMDB0041345)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:01:05 UTC
Update Date2023-02-21 17:28:39 UTC
HMDB IDHMDB0041345
Secondary Accession Numbers
  • HMDB41345
Metabolite Identification
Common Name2,3-Diethyl-5-methylpyrazine
Description2,3-Diethyl-5-methylpyrazine, also known as fema 3336, 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-Diethyl-5-methylpyrazine is a citrus, earthy, and fatty tasting compound. 2,3-Diethyl-5-methylpyrazine has been detected, but not quantified, in several different foods, such as herbs and spices, milk and milk products, nuts, and potato. This could make 2,3-diethyl-5-methylpyrazine a potential biomarker for the consumption of these foods.
Structure
Data?1677000519
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041345 (2,3-Diethyl-5-methylpyrazine)


  Mrv1652305261923552D          

 11 11  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041345 (2,3-Diethyl-5-methylpyrazine)

HMDB0041345
     RDKit          3D
2,3-Diethyl-5-methylpyrazine
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.5964   -0.4534    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -1.2360   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.9309   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -1.7949    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -1.5551    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -0.4363    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -0.2246    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.4032   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    0.1886   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.1775   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    2.1781   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    0.1869    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -1.1375    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.1331    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.1327   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -2.3304    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -2.2416    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    0.2624    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    0.3828   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.1926    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.6111   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    1.7000   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    2.1341    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    2.0893   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    3.2188   -0.9099 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
 10 11  1  0
  9  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0041345 (2,3-Diethyl-5-methylpyrazine)


  Mrv1652305261923552D          

 11 11  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041345

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(CC)N=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3

> <INCHI_KEY>
PSINWXIDJYEXLO-UHFFFAOYSA-N

> <FORMULA>
C9H14N2

> <MOLECULAR_WEIGHT>
150.2209

> <EXACT_MASS>
150.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.792818956642343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-diethyl-5-methylpyrazine

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3330831630000004

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8660163582116367

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
44.772499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diethyl-5-methylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041345 (2,3-Diethyl-5-methylpyrazine)

HMDB0041345
     RDKit          3D
2,3-Diethyl-5-methylpyrazine
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.5964   -0.4534    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -1.2360   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.9309   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -1.7949    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -1.5551    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -0.4363    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -0.2246    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.4032   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    0.1886   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.1775   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    2.1781   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    0.1869    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -1.1375    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.1331    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.1327   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -2.3304    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -2.2416    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    0.2624    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    0.3828   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.1926    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.6111   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    1.7000   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    2.1341    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    2.0893   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    3.2188   -0.9099 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
 10 11  1  0
  9  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0041345 (2,3-Diethyl-5-methylpyrazine)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   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  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    7   10                                                       
CONECT    7    3    6   11                                                  
CONECT    8    4    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0041345 (2,3-Diethyl-5-methylpyrazine)

COMPND    HMDB0041345
HETATM    1  C1  UNL     1      -2.596  -0.453   0.815  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.806  -1.236  -0.168  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.346  -0.931  -0.029  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.445  -1.795   0.678  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.750  -1.555   0.823  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.328  -0.436   0.267  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.787  -0.225   0.473  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.552   0.403  -0.422  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.212   0.189  -0.591  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.579   1.177  -1.368  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.319   2.178  -0.529  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.972   0.187   1.448  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.159  -1.137   1.510  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.369   0.133   0.312  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.140  -1.133  -1.216  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.925  -2.330   0.062  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.404  -2.242   1.390  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.905   0.262   1.455  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.147   0.383  -0.356  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.326  -1.193   0.427  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.298   0.611  -1.998  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.147   1.700  -2.054  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.996   2.134   0.540  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.417   2.089  -0.561  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.080   3.219  -0.910  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    6   17
CONECT    6    7    8
CONECT    7   18   19   20
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   21   22
CONECT   11   23   24   25
END
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SMILES for HMDB0041345 (2,3-Diethyl-5-methylpyrazine)

CCC1=C(CC)N=C(C)C=N1
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INCHI for HMDB0041345 (2,3-Diethyl-5-methylpyrazine)

InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-Diethyl-5-methyl-pyrazineHMDB
2,3-Diethyl-6-methylpyrazineHMDB
2-Methyl-5,6-diethylpyrazineHMDB
5-Methyl-2,3-diethylpyrazineHMDB
FEMA 3336HMDB
Chemical FormulaC9H14N2
Average Molecular Weight150.2209
Monoisotopic Molecular Weight150.115698458
IUPAC Name2,3-diethyl-5-methylpyrazine
Traditional Name2,3-diethyl-5-methylpyrazine
CAS Registry Number18138-04-0
SMILES
CCC1=C(CC)N=C(C)C=N1
InChI Identifier
InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3
InChI KeyPSINWXIDJYEXLO-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 Point191.00 to 193.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1636 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.95Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.21 g/LALOGPS
logP2.18ALOGPS
logP1.33ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.77 m³·mol⁻¹ChemAxon
Polarizability17.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.75331661259
DarkChem[M-H]-132.32731661259
DeepCCS[M+H]+136.76530932474
DeepCCS[M-H]-132.93830932474
DeepCCS[M-2H]-170.39530932474
DeepCCS[M+Na]+145.93430932474
AllCCS[M+H]+132.232859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.732859911
AllCCS[M-H]-136.532859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-139.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 3.01 minutes32390414
Predicted by Siyang on May 30, 20229.4894 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.23 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid65.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid732.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid112.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid54.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid337.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid246.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)301.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid721.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid139.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1119.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid185.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate422.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA394.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water123.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Diethyl-5-methylpyrazineCCC1=C(CC)N=C(C)C=N11483.4Standard polar33892256
2,3-Diethyl-5-methylpyrazineCCC1=C(CC)N=C(C)C=N11111.0Standard non polar33892256
2,3-Diethyl-5-methylpyrazineCCC1=C(CC)N=C(C)C=N11144.0Semi standard non polar33892256
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 IDFDB021268
KNApSAcK IDNot Available
Chemspider ID26886
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28905
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018961
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.. .