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Showing metabocard for (1-Methylethenyl)pyrazine (HMDB0037134)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:22:48 UTC
Update Date2023-02-21 17:25:36 UTC
HMDB IDHMDB0037134
Secondary Accession Numbers
  • HMDB37134
Metabolite Identification
Common Name(1-Methylethenyl)pyrazine
Description(1-Methylethenyl)pyrazine 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 (1-Methylethenyl)pyrazine is a caramellic, chocolate, and nutty tasting compound (1-Methylethenyl)pyrazine has been detected, but not quantified in, several different foods, such as cocoa and cocoa products, cereals and cereal products, tortilla chip, pulses, and arabica coffees (Coffea arabica). This could make (1-methylethenyl)pyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1-Methylethenyl)pyrazine.
Structure
Data?1677000336
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037134 ((1-Methylethenyl)pyrazine)

  Mrv0541 05061309352D          

  9  9  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0037134 ((1-Methylethenyl)pyrazine)

HMDB0037134
     RDKit          3D
(1-Methylethenyl)pyrazine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.0228    2.0833   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.7951   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.0973   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.0140    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -1.3425   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.0857    0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -1.4717    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -0.1121    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.6117    0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    2.5739    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    2.6445   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -0.5609   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    0.8539   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.5754   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.8034   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.0562    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    0.3342    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0037134 ((1-Methylethenyl)pyrazine)

  Mrv0541 05061309352D          

  9  9  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037134

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3

> <INCHI_KEY>
JMKUTMOIKCXELD-UHFFFAOYSA-N

> <FORMULA>
C7H8N2

> <MOLECULAR_WEIGHT>
120.1518

> <EXACT_MASS>
120.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.900469130426732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(prop-1-en-2-yl)pyrazine

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.9598479606666668

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7922349337082373

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
35.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(prop-1-en-2-yl)pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037134 ((1-Methylethenyl)pyrazine)

HMDB0037134
     RDKit          3D
(1-Methylethenyl)pyrazine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.0228    2.0833   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.7951   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.0973   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.0140    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -1.3425   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.0857    0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -1.4717    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -0.1121    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.6117    0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    2.5739    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    2.6445   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -0.5609   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    0.8539   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.5754   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.8034   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.0562    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    0.3342    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0037134 ((1-Methylethenyl)pyrazine)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    7    8                                                       
CONECT    6    1    2    7                                                  
CONECT    7    5    6    9                                                  
CONECT    8    3    5                                                       
CONECT    9    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0037134 ((1-Methylethenyl)pyrazine)

COMPND    HMDB0037134
HETATM    1  C1  UNL     1      -1.023   2.083  -0.225  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.945   0.795  -0.450  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.958   0.097  -1.264  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.174   0.014   0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.263  -1.342  -0.113  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.282  -2.086   0.397  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.217  -1.472   1.141  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.147  -0.112   1.386  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.120   0.612   0.866  1.00  0.00           N  
HETATM   10  H1  UNL     1      -0.282   2.574   0.367  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.832   2.645  -0.636  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.568  -0.561  -0.614  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.569   0.854  -1.781  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.476  -0.575  -2.020  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.503  -1.803  -0.714  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.029  -2.056   1.550  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.924   0.334   1.991  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7
CONECT    7    8   16
CONECT    8    9    9   17
END
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SMILES for HMDB0037134 ((1-Methylethenyl)pyrazine)

CC(=C)C1=CN=CC=N1
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INCHI for HMDB0037134 ((1-Methylethenyl)pyrazine)

InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1-Methylethenyl)-prazineHMDB
(1-Methylethenyl)-pyrazineHMDB
1-MethylethenylpyrazineHMDB
2-(1-Methylethenyl)-pyrazineHMDB
2-(1-Methylvinyl)pyrazineHMDB
2-(alpha-Methylvinyl)pyrazineHMDB
2-Isopropenyl-1,4-diazineHMDB
2-IsopropenylpyrazineHMDB
FEMA 3296HMDB
IsopropenylpyrazineHMDB
Isopropenylpyrazine, 8ciHMDB
Chemical FormulaC7H8N2
Average Molecular Weight120.1518
Monoisotopic Molecular Weight120.068748266
IUPAC Name2-(prop-1-en-2-yl)pyrazine
Traditional Name2-(prop-1-en-2-yl)pyrazine
CAS Registry Number38713-41-6
SMILES
CC(=C)C1=CN=CC=N1
InChI Identifier
InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3
InChI KeyJMKUTMOIKCXELD-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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
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 IDFDB016129
KNApSAcK IDNot Available
Chemspider ID56622
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62897
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .