Np mrd loader

Showing NP-Card for Pyrazine (NP0047887)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:47:35 UTC
Updated at2022-03-17 20:47:35 UTC
NP-MRD IDNP0047887
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyrazine
DescriptionPyrazine, also known as 1,4-diazin or p-diazine, 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. Pyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa). Pyrazine is a sweet corn, barley, and hazelnut tasting compound. Outside of the human body, Pyrazine has been detected, but not quantified in, several different foods, such as asparagus, fenugreeks, kohlrabis, and tortilla chips. This could make pyrazine a potential biomarker for the consumption of these foods. Pyrazine is found in Carica papaya , Coffea arabica, Daphnia magna, Nelumbo nucifera and Santalum album . Pyrazine was first documented in 2014 (PMID: 24964033). A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047887 (Pyrazine)


  Mrv0541 02241215422D          

  6  6  0  0  0  0            999 V2000
    0.0409   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.4125    0.0000 N   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
  5  6  1  0  0  0  0
M  END
Download

3D MOL for NP0047887 (Pyrazine)

Download
3D SDF for NP0047887 (Pyrazine)

  Mrv0541 02241215422D          

  6  6  0  0  0  0            999 V2000
    0.0409   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.4125    0.0000 N   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
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H

> <INCHI_KEY>
KYQCOXFCLRTKLS-UHFFFAOYSA-N

> <FORMULA>
C4H4N2

> <MOLECULAR_WEIGHT>
80.088

> <EXACT_MASS>
80.037448138

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.621774410675052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrazine

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.4620990379999999

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8793918998266385

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
21.7442

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0047887 (Pyrazine)
Download
PDB for NP0047887 (Pyrazine)
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       0.076  -1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.311  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.311   0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.076   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.311   0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.311  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

Download
3D PDB for NP0047887 (Pyrazine)
Download
SMILES for NP0047887 (Pyrazine)
C1=CN=CC=N1
Download
INCHI for NP0047887 (Pyrazine)
InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
Download
View in JSmol
Synonyms
ValueSource
1,4-DiazinChEBI
1,4-DiazineChEBI
p-DiazineChEBI
ParadiazineChEBI
PyrazinChEBI
pyzChEBI
1, 4-DiazabenzeneHMDB
1,4-DiazabenzeneHMDB
2-CyanopyrazineHMDB
CyanopyrazineHMDB
PiazineHMDB
Piazine (obsol.)HMDB
Chemical FormulaC4H4N2
Average Mass80.0880 Da
Monoisotopic Mass80.03745 Da
IUPAC Namepyrazine
Traditional Namepyrazine
CAS Registry Number290-37-9
SMILES
C1=CN=CC=N1
InChI Identifier
InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
InChI KeyKYQCOXFCLRTKLS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. gongylodesFooDB
Carica papaya L.Plant
Coffea arabicaLOTUS Database
Daphnia magnaLOTUS Database
Nelumbo nuciferaLOTUS Database
Santalum albumPlant
Trigonella foenum-graecumFooDB
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 Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.29ALOGPS
logP-0.46ChemAxon
logS0.82ALOGPS
pKa (Strongest Basic)0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.74 m³·mol⁻¹ChemAxon
Polarizability7.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034176  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012468  
KNApSAcK IDNot Available
Chemspider ID8904  
KEGG Compound IDC02018  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrazine  
METLIN IDNot Available
PubChem Compound9261  
PDB IDNot Available
ChEBI ID30953  
Good Scents IDNot Available
References
General References
  1. Sala M, Lasorne B, Gatti F, Guerin S: The role of the low-lying dark npi* states in the photophysics of pyrazine: a quantum dynamics study. Phys Chem Chem Phys. 2014 Aug 14;16(30):15957-67. doi: 10.1039/c4cp02165g. [PubMed:24964033  ]