Hmdb loader

Showing metabocard for Vinylpyrazine (HMDB0303343)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:11:02 UTC
Update Date2021-09-24 01:11:02 UTC
HMDB IDHMDB0303343
Secondary Accession NumbersNone
Metabolite Identification
Common NameVinylpyrazine
DescriptionVinylpyrazine is a member of the class of 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. Vinylpyrazine is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Vinylpyrazine is a nutty tasting compound found in kohlrabi, which makes vinylpyrazine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303343 (Vinylpyrazine)


  Mrv0541 02241220142D          

  8  8  0  0  0  0            999 V2000
   -1.4829    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303343 (Vinylpyrazine)

HMDB0303343
     RDKit          3D
Vinylpyrazine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4959    0.3854   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.5206    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.2583    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -1.1966    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.9600    0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.1685    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.1233   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.8686   -0.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.2335   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    1.2858   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.4118    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.1212    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.3763    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    2.0273   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0303343 (Vinylpyrazine)


  Mrv0541 02241220142D          

  8  8  0  0  0  0            999 V2000
   -1.4829    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303343

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2

> <INCHI_KEY>
KANZWHBYRHQMKZ-UHFFFAOYSA-N

> <FORMULA>
C6H6N2

> <MOLECULAR_WEIGHT>
106.1252

> <EXACT_MASS>
106.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.92171754760772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenylpyrazine

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.5082641379999999

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.899079244876703

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
30.983399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303343 (Vinylpyrazine)

HMDB0303343
     RDKit          3D
Vinylpyrazine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4959    0.3854   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.5206    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.2583    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -1.1966    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.9600    0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.1685    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.1233   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.8686   -0.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.2335   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    1.2858   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.4118    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.1212    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.3763    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    2.0273   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
M  END
Download

PDB for HMDB0303343 (Vinylpyrazine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.768   0.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.768  -0.769   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.436  -1.539   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.107  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.107   0.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.436   1.539   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.228  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.768  -1.539   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0303343 (Vinylpyrazine)

COMPND    HMDB0303343
HETATM    1  C1  UNL     1      -2.496   0.385  -0.497  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.686  -0.521   0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.254  -0.258   0.105  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.567  -1.197   0.691  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.886  -0.960   0.724  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.379   0.168   0.194  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.564   1.123  -0.401  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.253   0.869  -0.423  1.00  0.00           N  
HETATM    9  H1  UNL     1      -3.555   0.233  -0.543  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.099   1.286  -0.919  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.113  -1.412   0.486  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.146  -2.121   1.124  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.439   0.376   0.211  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.968   2.027  -0.824  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8   14
END
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SMILES for HMDB0303343 (Vinylpyrazine)

C=CC1=CN=CC=N1
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INCHI for HMDB0303343 (Vinylpyrazine)

InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H6N2
Average Molecular Weight106.1252
Monoisotopic Molecular Weight106.053098202
IUPAC Name2-ethenylpyrazine
Traditional Name2-ethenylpyrazine
CAS Registry NumberNot Available
SMILES
C=CC1=CN=CC=N1
InChI Identifier
InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
InChI KeyKANZWHBYRHQMKZ-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
Source
ProcessNot Available
RoleNot Available
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
PropertyValueSource
logP0.45ALOGPS
logP0.51ChemAxon
logS-0.04ALOGPS
pKa (Strongest Basic)0.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.98 m³·mol⁻¹ChemAxon
Polarizability10.92 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
AllCCS[M+H]+120.94332859911
AllCCS[M+H-H2O]+115.90332859911
AllCCS[M+Na]+127.01332859911
AllCCS[M+NH4]+125.65332859911
AllCCS[M-H]-120.16832859911
AllCCS[M+Na-2H]-122.71132859911
AllCCS[M+HCOO]-125.53832859911
DeepCCS[M+H]+121.40830932474
DeepCCS[M-H]-118.54830932474
DeepCCS[M-2H]-155.02730932474
DeepCCS[M+Na]+129.90630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 10V, Negative-QTOFsplash10-0a4i-0900000000-dc867be3530467c6888e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 20V, Negative-QTOFsplash10-0a4i-1900000000-2b975bda66f9d4de3f9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 40V, Negative-QTOFsplash10-0ufr-9100000000-c8d40fdb73a07c3bb6382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 10V, Negative-QTOFsplash10-0a4i-0900000000-347c5f9195e977d2a8a02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 20V, Negative-QTOFsplash10-0a4i-4900000000-8fea600c2c08720d26c22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 40V, Negative-QTOFsplash10-0udi-9000000000-922b45a5cd5cf84d474a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 10V, Positive-QTOFsplash10-0a4i-1900000000-3d3437698e5219171fe12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 20V, Positive-QTOFsplash10-0a4i-2900000000-2b394318afbf694f87c82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 40V, Positive-QTOFsplash10-0udi-9000000000-039cfecc920f9ee629102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 10V, Positive-QTOFsplash10-0a4i-0900000000-3557b554ad9a941a86ff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 20V, Positive-QTOFsplash10-0kar-9100000000-69ffc79a7d53b28f93dd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylpyrazine 40V, Positive-QTOFsplash10-0udi-9000000000-c36d8856853e022db35b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB011429
KNApSAcK IDNot Available
Chemspider ID70235
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available