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Showing metabocard for Trimethylpyrazine (HMDB0031844)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:45:55 UTC
Update Date2023-02-21 17:21:21 UTC
HMDB IDHMDB0031844
Secondary Accession Numbers
  • HMDB31844
Metabolite Identification
Common NameTrimethylpyrazine
DescriptionTrimethylpyrazine, also known as fema 3244, 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. Trimethylpyrazine is a cocoa, earthy, and hazelnut tasting compound. trimethylpyrazine is found, on average, in the highest concentration in kohlrabis. trimethylpyrazine has also been detected, but not quantified, in several different foods, such as green vegetables, pepper (c. annuum), orange bell peppers, potato, and red bell peppers. This could make trimethylpyrazine a potential biomarker for the consumption of these foods. Found in many foodstuffs e.g. asparagus, baked potato, wheat bread, Swiss cheese, coffee, black tea, roasted filbert and peanut, and soybean.
Structure
Data?1677000081
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031844 (Trimethylpyrazine)


  Mrv1652304272019112D          

  9  9  0  0  0  0            999 V2000
    0.8250   -1.4290    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031844 (Trimethylpyrazine)

HMDB0031844
     RDKit          3D
Trimethylpyrazine
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1043    0.6022   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.1578   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.0302   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -1.4634   -0.8138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.7414   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.1808   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.4453    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    1.2658    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.8804    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.4867   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -0.2047   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.8875    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.6061   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.4739    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.4656   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -2.1201   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.0452    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3308    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.1845    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

3D SDF for HMDB0031844 (Trimethylpyrazine)


  Mrv1652304272019112D          

  9  9  0  0  0  0            999 V2000
    0.8250   -1.4290    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031844

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN=C(C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3

> <INCHI_KEY>
IAEGWXHKWJGQAZ-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.1677

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.94124903813873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5-trimethylpyrazine

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.06798853099999991

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0771269222209257

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
35.5187

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazine, trimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031844 (Trimethylpyrazine)

HMDB0031844
     RDKit          3D
Trimethylpyrazine
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.1043    0.6022   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.1578   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.0302   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -1.4634   -0.8138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.7414   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.1808   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.4453    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    1.2658    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.8804    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.4867   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -0.2047   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.8875    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.6061   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -1.4739    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.4656   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -2.1201   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.0452    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3308    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.1845    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0031844 (Trimethylpyrazine)

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       1.540  -2.667   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   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   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  N   UNK     0       0.770   1.334   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    8                                                       
CONECT    5    1    4    9                                                  
CONECT    6    2    7    8                                                  
CONECT    7    3    6    9                                                  
CONECT    8    4    6                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031844 (Trimethylpyrazine)

COMPND    HMDB0031844
HETATM    1  C1  UNL     1       3.104   0.602  -0.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.686   0.158  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.353  -1.030  -0.714  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.083  -1.463  -0.814  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.932  -0.741  -0.304  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.350  -1.181  -0.391  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.597   0.445   0.314  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.695   1.266   0.888  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.672   0.880   0.415  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.229   1.487  -0.671  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.765  -0.205  -0.326  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.376   0.888   1.048  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.194  -1.606  -1.124  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.715  -1.474   0.631  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.002  -0.466  -0.895  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.366  -2.120  -0.986  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.660   1.045   0.432  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.453   2.331   0.619  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.691   1.184   1.977  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   14   15   16
CONECT    7    8    9    9
CONECT    8   17   18   19
END
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SMILES for HMDB0031844 (Trimethylpyrazine)

CC1=CN=C(C)C(C)=N1
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INCHI for HMDB0031844 (Trimethylpyrazine)

InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
235-Trimethyl-pyrazineChEMBL, HMDB
2,3,5-TRIMETHYL pyrazineHMDB, MeSH
2,3,5-Trimethyl-pyrazineHMDB
2,3,6-TrimethylpyrazineHMDB
FEMA 3244HMDB
Pyrazine, 2,3,5-trimethylHMDB
Trimethyl-pyrazineHMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.1677
Monoisotopic Molecular Weight122.08439833
IUPAC Name2,3,5-trimethylpyrazine
Traditional Namepyrazine, trimethyl-
CAS Registry Number14667-55-1
SMILES
CC1=CN=C(C)C(C)=N1
InChI Identifier
InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
InChI KeyIAEGWXHKWJGQAZ-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 application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.95Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility51.6 g/LALOGPS
logP1.11ALOGPS
logP-0.068ChemAxon
logS-0.37ALOGPS
pKa (Strongest Basic)2.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.52 m³·mol⁻¹ChemAxon
Polarizability13.94 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]+125.73431661259
DarkChem[M-H]-123.48231661259
DeepCCS[M+H]+131.83830932474
DeepCCS[M-H]-128.11930932474
DeepCCS[M-2H]-165.49830932474
DeepCCS[M+Na]+140.94930932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-125.632859911
AllCCS[M+Na-2H]-127.932859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TrimethylpyrazineCC1=NC(C)=C(C)N=C11384.1Standard polar33892256
TrimethylpyrazineCC1=NC(C)=C(C)N=C1959.5Standard non polar33892256
TrimethylpyrazineCC1=NC(C)=C(C)N=C11005.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Trimethylpyrazine EI-B (Non-derivatized)splash10-006x-9200000000-9f6faed991931d5ad1ee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trimethylpyrazine EI-B (Non-derivatized)splash10-0006-9200000000-40504210dd3941e2c04a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trimethylpyrazine EI-B (Non-derivatized)splash10-006x-9200000000-9f6faed991931d5ad1ee2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Trimethylpyrazine EI-B (Non-derivatized)splash10-0006-9200000000-40504210dd3941e2c04a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimethylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-8900000000-a14528e7d6edd51f8dc62016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trimethylpyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-006x-9300000000-0bf83855966f2520d6892015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylpyrazine Orbitrap 4V, positive-QTOFsplash10-00di-2900000000-76363ef0f48afd63a91a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylpyrazine Orbitrap 5V, positive-QTOFsplash10-00di-7900000000-e98f2f5a6e323c8240482020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylpyrazine Orbitrap 6V, positive-QTOFsplash10-0ab9-9400000000-35d807ba9ebeef9ae55c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylpyrazine Orbitrap 7V, positive-QTOFsplash10-0pb9-9100000000-fff3de03d74c83ae57e02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylpyrazine Orbitrap 9V, positive-QTOFsplash10-0zfr-9000000000-715231eb0f6256a148362020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylpyrazine n/a 8V, positive-QTOFsplash10-001i-9000000000-9b38357d8213dfc04a212020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Trimethylpyrazine n/a 8V, positive-QTOFsplash10-0a4i-9000000000-5c4795e954d5c3e9b74e2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 10V, Positive-QTOFsplash10-00di-0900000000-9fd5c695f7b8a4cfe63d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 20V, Positive-QTOFsplash10-00di-2900000000-bb37b6ad64235815e0f42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 40V, Positive-QTOFsplash10-0zgl-9000000000-8acc5bf685bbdae5968f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 10V, Negative-QTOFsplash10-00di-0900000000-434c116a57f2e3b720582015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 20V, Negative-QTOFsplash10-00di-0900000000-65f5a51dc79dd6ae5de82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 40V, Negative-QTOFsplash10-0pi0-9800000000-dfd2d2cc903cdbd80f8e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 10V, Positive-QTOFsplash10-00di-0900000000-1fbfd2b4b0ef1b9b6fee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 20V, Positive-QTOFsplash10-00di-9400000000-a6ecdcbe708aeefa02c52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 40V, Positive-QTOFsplash10-100u-9000000000-7d5a8bbe136aa07e5c952021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 10V, Negative-QTOFsplash10-00di-1900000000-7b36c336b1384f9bab4b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 20V, Negative-QTOFsplash10-006x-9300000000-49f0534d4a86e681b4442021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trimethylpyrazine 40V, Negative-QTOFsplash10-0006-9000000000-b33164d500a1075f7e252021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008527
KNApSAcK IDC00053868
Chemspider ID24972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylpyrazine
METLIN IDNot Available
PubChem Compound26808
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Van Lancker F, Adams A, De Kimpe N: Impact of the N-terminal amino acid on the formation of pyrazines from peptides in Maillard model systems. J Agric Food Chem. 2012 May 9;60(18):4697-708. doi: 10.1021/jf301315b. Epub 2012 Apr 25. [PubMed:22463717 ]
  2. Bohman B, Jeffares L, Flematti G, Byrne LT, Skelton BW, Phillips RD, Dixon KW, Peakall R, Barrow RA: Discovery of tetrasubstituted pyrazines as semiochemicals in a sexually deceptive orchid. J Nat Prod. 2012 Sep 28;75(9):1589-94. Epub 2012 Sep 18. [PubMed:22988937 ]
  3. Zhai L, Zhang P, Sun RY, Liu XY, Liu WG, Guo XL: Cytoprotective effects of CSTMP, a novel stilbene derivative, against H2O2-induced oxidative stress in human endothelial cells. Pharmacol Rep. 2011;63(6):1469-80. [PubMed:22358095 ]
  4. Li S, Chen H, Wang X, Wu J, Jiang J, Wang Y: Pharmacokinetic study of a novel stroke therapeutic, 2-[[(1,1-dimethylethyl)oxidoimino]methyl]-3,5,6-trimethylpyrazine, by a simple HPLC-UV method in rats. Eur J Drug Metab Pharmacokinet. 2011 Jun;36(2):95-101. doi: 10.1007/s13318-011-0032-2. Epub 2011 Mar 22. [PubMed:21424683 ]
  5. Divine RD, Sommer D, Lopez-Hernandez A, Rankin SA: Short communication: Evidence for methylglyoxal-mediated browning of Parmesan cheese during low temperature storage. J Dairy Sci. 2012 May;95(5):2347-54. doi: 10.3168/jds.2011-4828. [PubMed:22541463 ]
  6. Yang XZ, Yang WH, Xu YG, Diao XJ, He GW, Gong GQ: Synthesis and antithrombotic evaluation of novel dabigatran prodrugs containing a cleavable moiety with anti-platelet activity. Eur J Med Chem. 2012 Nov;57:21-8. doi: 10.1016/j.ejmech.2012.09.016. Epub 2012 Sep 18. [PubMed:23043765 ]
  7. Ren M, Dong J, Xu Y, Wen N, Gong G: Synthesis of novel ligustrazine derivatives as NA+/H+ exchange inhibitors. Chem Biodivers. 2010 Nov;7(11):2727-36. doi: 10.1002/cbdv.200900353. [PubMed:21072772 ]
  8. Huang Y, Barringer SA: Alkylpyrazines and other volatiles in cocoa liquors at pH 5 to 8, by Selected Ion Flow Tube-Mass Spectrometry (SIFT-MS). J Food Sci. 2010 Jan-Feb;75(1):C121-7. doi: 10.1111/j.1750-3841.2009.01455.x. [PubMed:20492142 ]
  9. Magi E, Bono L, Di Carro M: Characterization of cocoa liquors by GC-MS and LC-MS/MS: focus on alkylpyrazines and flavanols. J Mass Spectrom. 2012 Sep;47(9):1191-7. doi: 10.1002/jms.3034. [PubMed:22972787 ]
  10. Qin P, Ma T, Wu L, Shan F, Ren G: Identification of tartary buckwheat tea aroma compounds with gas chromatography-mass spectrometry. J Food Sci. 2011 Aug;76(6):S401-7. doi: 10.1111/j.1750-3841.2011.02223.x. Epub 2011 Jun 8. [PubMed:22417522 ]
  11. Huang Y, Barringer SA: Monitoring of cocoa volatiles produced during roasting by selected ion flow tube-mass spectrometry (SIFT-MS). J Food Sci. 2011 Mar;76(2):C279-86. doi: 10.1111/j.1750-3841.2010.01984.x. Epub 2011 Feb 1. [PubMed:21535747 ]
  12. Sun Y, Yu P, Zhang G, Wang L, Zhong H, Zhai Z, Wang L, Wang Y: Therapeutic effects of tetramethylpyrazine nitrone in rat ischemic stroke models. J Neurosci Res. 2012 Aug;90(8):1662-9. doi: 10.1002/jnr.23034. Epub 2012 Mar 19. [PubMed:22431378 ]
  13. Sharp MD, Kocaoglu-Vurma NA, Langford V, Rodriguez-Saona LE, Harper WJ: Rapid discrimination and characterization of vanilla bean extracts by attenuated total reflection infrared spectroscopy and selected ion flow tube mass spectrometry. J Food Sci. 2012 Mar;77(3):C284-92. doi: 10.1111/j.1750-3841.2011.02544.x. [PubMed:22384952 ]
  14. Guerra PV, Yaylayan VA: Double Schiff base adducts of 2,3-butanedione with glycine: formation of pyrazine rings with the participation of amino acid carbon atoms. J Agric Food Chem. 2012 Nov 14;60(45):11440-5. doi: 10.1021/jf303658m. Epub 2012 Nov 6. [PubMed:23106172 ]
  15. Ishida T, Takechi S, Yamaguchi T: Possible involvement of glutathione balance disruption in dihydropyrazine-induced cytotoxicity on human hepatoma HepG2 cells. J Toxicol Sci. 2012;37(5):1065-9. [PubMed:23038014 ]
  16. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .