Hmdb loader

Showing metabocard for Methylpyrazine (HMDB0033112)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:48 UTC
Update Date2023-02-21 17:23:04 UTC
HMDB IDHMDB0033112
Secondary Accession Numbers
  • HMDB33112
Metabolite Identification
Common NameMethylpyrazine
DescriptionMethylpyrazine 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. Methylpyrazine is a chocolate, cocoa, and green tasting compound. Methylpyrazine is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). Methylpyrazine has also been detected, but not quantified in, several different foods, such as black tea, cocoa beans (Theobroma cacao), pulses, tortilla, and taco. This could make methylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methylpyrazine.
Structure
Data?1677000184
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033112 (Methylpyrazine)


  Mrv1652304272018132D          

  7  7  0  0  0  0            999 V2000
   -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   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033112 (Methylpyrazine)

HMDB0033112
     RDKit          3D
Methylpyrazine
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9913   -0.3796   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -0.1264   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    1.0463    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.2894    0.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3894    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.7824   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -1.0269   -0.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.8471   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    0.6158   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -1.0635    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    1.7761    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.6141    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.5050   -0.2776 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
  6  7  2  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
M  END
Download

3D SDF for HMDB0033112 (Methylpyrazine)


  Mrv1652304272018132D          

  7  7  0  0  0  0            999 V2000
   -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   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033112

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3

> <INCHI_KEY>
CAWHJQAVHZEVTJ-UHFFFAOYSA-N

> <FORMULA>
C5H6N2

> <MOLECULAR_WEIGHT>
94.1145

> <EXACT_MASS>
94.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.732087004064836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpyrazine

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.3307288689999999

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.4225769819721823

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
26.3357

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033112 (Methylpyrazine)

HMDB0033112
     RDKit          3D
Methylpyrazine
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.9913   -0.3796   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -0.1264   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    1.0463    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.2894    0.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3894    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.7824   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -1.0269   -0.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.8471   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    0.6158   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -1.0635    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    1.7761    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.6141    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.5050   -0.2776 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
  6  7  2  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
M  END
Download

PDB for HMDB0033112 (Methylpyrazine)

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      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.770   1.334   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    1    4    7                                                  
CONECT    6    2    4                                                       
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0033112 (Methylpyrazine)

COMPND    HMDB0033112
HETATM    1  C1  UNL     1      -1.991  -0.380  -0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.567  -0.126  -0.156  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.186   1.046   0.464  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.095   1.289   0.803  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.063   0.389   0.549  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.681  -0.782  -0.071  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.402  -1.027  -0.411  1.00  0.00           N  
HETATM    8  H1  UNL     1      -2.088  -0.847  -1.527  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.482   0.616  -0.560  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.469  -1.064   0.212  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.984   1.776   0.668  1.00  0.00           H  
HETATM   12  H5  UNL     1       3.082   0.614   0.834  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.444  -1.505  -0.278  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4   11
CONECT    4    5    5
CONECT    5    6   12
CONECT    6    7    7   13
END
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SMILES for HMDB0033112 (Methylpyrazine)

CC1=NC=CN=C1
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INCHI for HMDB0033112 (Methylpyrazine)

InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-MethylpyrazineChEMBL, HMDB
2-Methyl-1,4-diazineHMDB
2-Methyl-pyrazineHMDB
FEMA 3309HMDB
Methyl-pyrazineHMDB
Chemical FormulaC5H6N2
Average Molecular Weight94.1145
Monoisotopic Molecular Weight94.053098202
IUPAC Name2-methylpyrazine
Traditional Name2-methylpyrazine
CAS Registry Number109-08-0
SMILES
CC1=NC=CN=C1
InChI Identifier
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
InChI KeyCAWHJQAVHZEVTJ-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
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-29 °CNot Available
Boiling Point135.00 °C. @ 761.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.21Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility335 g/LALOGPS
logP0.19ALOGPS
logP-0.33ChemAxon
logS0.55ALOGPS
pKa (Strongest Basic)1.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.34 m³·mol⁻¹ChemAxon
Polarizability9.73 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]+115.85631661259
DarkChem[M-H]-112.11631661259
DeepCCS[M+H]+121.82730932474
DeepCCS[M-H]-119.02830932474
DeepCCS[M-2H]-155.36730932474
DeepCCS[M+Na]+130.09730932474
AllCCS[M+H]+118.332859911
AllCCS[M+H-H2O]+113.132859911
AllCCS[M+NH4]+123.132859911
AllCCS[M+Na]+124.532859911
AllCCS[M-H]-118.532859911
AllCCS[M+Na-2H]-121.632859911
AllCCS[M+HCOO]-125.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylpyrazineCC1=CN=CC=N11258.4Standard polar33892256
MethylpyrazineCC1=CN=CC=N1792.3Standard non polar33892256
MethylpyrazineCC1=CN=CC=N1818.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methylpyrazine EI-B (Non-derivatized)splash10-00kf-9000000000-f4b825c3875738792e2e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylpyrazine EI-B (Non-derivatized)splash10-0006-9000000000-a2eaa2efdc4e61c4335c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylpyrazine EI-B (Non-derivatized)splash10-00kf-9000000000-f4b825c3875738792e2e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylpyrazine EI-B (Non-derivatized)splash10-0006-9000000000-a2eaa2efdc4e61c4335c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-5dc367205165bdb5e26b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylpyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 13V, positive-QTOFsplash10-0002-9000000000-ecf22d809547e0aa7c742020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 14V, positive-QTOFsplash10-0002-9000000000-95eb788b8eb6fb98508f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 15V, positive-QTOFsplash10-0002-9000000000-b43f311f11184d7770852020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 16V, positive-QTOFsplash10-0002-9000000000-946d74a794831f5220662020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 17V, positive-QTOFsplash10-0002-9000000000-e6383fe00ef8729dab752020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 18V, positive-QTOFsplash10-0002-9000000000-7fc30af3a009f1ecb4c72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 19V, positive-QTOFsplash10-0002-9000000000-165d2190e702945cd6732020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 20V, positive-QTOFsplash10-00kb-9000000000-d223778f3023003463622020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 22V, positive-QTOFsplash10-00kb-9000000000-3c72d9dfc975dcf4f0232020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 24V, positive-QTOFsplash10-00kb-9000000000-5216700f2c02c5bbf0002020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 26V, positive-QTOFsplash10-0fr5-9000000000-6f9c7151cf25d400d3fe2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 28V, positive-QTOFsplash10-0006-9000000000-ea4dca874e350890121c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 30V, positive-QTOFsplash10-0f6x-9000000000-8ce2cfe7708d3edb58a62020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylpyrazine n/a 32V, positive-QTOFsplash10-0f6x-9000000000-79d81f2d825ea784509e2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 10V, Positive-QTOFsplash10-0002-9000000000-230ba79fd9ecad00b0bf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 20V, Positive-QTOFsplash10-0002-9000000000-4181abbf3d44e18509112016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 40V, Positive-QTOFsplash10-0uxu-9000000000-341947b86bc29df72c052016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 10V, Negative-QTOFsplash10-0006-9000000000-2513e2138b5b9c757ce42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 20V, Negative-QTOFsplash10-0006-9000000000-d1f0ae6b396dc25638cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 40V, Negative-QTOFsplash10-0006-9000000000-bc38ece616b22363b02d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 10V, Positive-QTOFsplash10-0002-9000000000-69782e89d083a3a49f6c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 20V, Positive-QTOFsplash10-0fr6-9000000000-ab2962c87b20e872dcca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 40V, Positive-QTOFsplash10-0uxr-9000000000-c706f4f6128bb6f144d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 10V, Negative-QTOFsplash10-0006-9000000000-0ba9c53048a888159d8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylpyrazine 20V, Negative-QTOFsplash10-0006-9000000000-0ba9c53048a888159d8d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011112
KNApSAcK IDC00052646
Chemspider ID7688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylpyrazine
METLIN IDNot Available
PubChem Compound7976
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. Montague SA, Mathew D, Carlson JR: Similar odorants elicit different behavioral and physiological responses, some supersustained. J Neurosci. 2011 May 25;31(21):7891-9. doi: 10.1523/JNEUROSCI.6254-10.2011. [PubMed:21613503 ]
  5. Dhachapally N, Kalevaru VN, Radnik J, Martin A: Tuning the surface composition of novel metal vanadates and its effect on the catalytic performance. Chem Commun (Camb). 2011 Aug 7;47(29):8394-6. doi: 10.1039/c1cc12117k. Epub 2011 Jun 24. [PubMed:21701755 ]
  6. Morkan IA, Celik D, Morkan AU, Guven K: Synthesis, crystal structure, spectroscopic investigations, thermal behavior and DFT calculations of pentacarbonyl(2-methylpyrazine)chromium(0). Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jul;93:47-52. doi: 10.1016/j.saa.2012.02.037. Epub 2012 Feb 24. [PubMed:22465766 ]
  7. Nicolotti L, Cordero C, Bicchi C, Rubiolo P, Sgorbini B, Liberto E: Volatile profiling of high quality hazelnuts (Corylus avellana L.): chemical indices of roasting. Food Chem. 2013 Jun 1;138(2-3):1723-33. doi: 10.1016/j.foodchem.2012.11.086. Epub 2012 Nov 29. [PubMed:23411304 ]
  8. Yabuki M, Scott DJ, Briand L, Taylor AJ: Dynamics of odorant binding to thin aqueous films of rat-OBP3. Chem Senses. 2011 Sep;36(7):659-71. doi: 10.1093/chemse/bjr037. Epub 2011 May 2. [PubMed:21536621 ]
  9. Treesuwan W, Hirao H, Morokuma K, Hannongbua S: Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis. J Mol Model. 2012 May;18(5):2227-40. doi: 10.1007/s00894-011-1227-9. Epub 2011 Sep 27. [PubMed:21952829 ]
  10. El-sharkawy RG, El-din AS, El-din H Etaiw S: Kinetics and mechanism of the heterogeneous catalyzed oxidative decolorization of Acid-Blue 92 using bimetallic metal-organic frameworks. Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1969-75. doi: 10.1016/j.saa.2011.05.101. Epub 2011 Jun 6. [PubMed:21703918 ]
  11. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .