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Showing metabocard for Pyrazine (HMDB0034176)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:58:10 UTC
Update Date2023-02-21 17:23:59 UTC
HMDB IDHMDB0034176
Secondary Accession Numbers
  • HMDB34176
Metabolite Identification
Common NamePyrazine
DescriptionPyrazine is found in fenugreek. Pyrazine is a maillard product In the Staedel-Rugheimer pyrazine synthesis (1876) 2-chloroacetophenone is reacted with ammonia to the amino ketone, then condensed and then oxidized to a pyrazine A variation is the Gutknecht Pyrazine Synthesis (1879) also based on this selfcondensation but differing in the way the alpha-ketoamine is synthesised (the chlorine compound in the above method is a lachrymatory agent); Pyrazine is a heterocyclic aromatic organic compound. Pyrazine is a symmetrical molecule with point group D2h. It is found in folic acid in the form of pterin. Derivatives like Phenazine are well known for their antitumor, antibiotic and diuretic activity. Pyrazine is less basic in nature than pyridine, pyridazine and pyrimidine. Tetramethylpyrazine (also known as ligustrazine) is reported to scavenge superoxide anion and decrease nitric oxide production in human polymorphonuclear leukocytes. Tetramethylpyrazine is also a component of some herbs in Traditional Chinese Medicine.
Structure
Data?1677000239
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034176 (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
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3D MOL for HMDB0034176 (Pyrazine)

HMDB0034176
     RDKit          3D
Pyrazine
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.1978    0.5904   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.7875    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -1.3444    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.5955    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.7801   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    1.3418   -0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.0441   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -1.3953    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -1.0354    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    1.4016   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
M  END
Download

3D SDF for HMDB0034176 (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>
HMDB0034176

> <DATABASE_NAME>
hmdb

> <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 HMDB0034176 (Pyrazine)

HMDB0034176
     RDKit          3D
Pyrazine
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.1978    0.5904   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.7875    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -1.3444    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.5955    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.7801   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    1.3418   -0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.0441   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -1.3953    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -1.0354    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    1.4016   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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PDB for HMDB0034176 (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
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3D PDB for HMDB0034176 (Pyrazine)

COMPND    HMDB0034176
HETATM    1  C1  UNL     1      -1.198   0.590  -0.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.143  -0.788   0.034  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.083  -1.344   0.059  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.200  -0.596   0.026  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.137   0.780  -0.034  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.085   1.342  -0.058  1.00  0.00           N  
HETATM    7  H1  UNL     1      -2.177   1.044  -0.046  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.048  -1.395   0.060  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.197  -1.035   0.046  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.033   1.402  -0.060  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    4
CONECT    4    5    9
CONECT    5    6    6   10
END
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SMILES for HMDB0034176 (Pyrazine)

C1=CN=CC=N1
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INCHI for HMDB0034176 (Pyrazine)

InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-DiazinChEBI
1,4-DiazineChEBI
p-DiazineChEBI
ParadiazineChEBI
PyrazinChEBI
pyzChEBI
PyrazinesMeSH
1, 4-DiazabenzeneHMDB
1,4-DiazabenzeneHMDB
2-CyanopyrazineHMDB
CyanopyrazineHMDB
PiazineHMDB
Piazine (obsol.)HMDB
Chemical FormulaC4H4N2
Average Molecular Weight80.088
Monoisotopic Molecular Weight80.037448138
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
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
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point54 - 56 °CNot Available
Boiling Point115.00 to 116.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility218100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.26Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility534 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+110.28631661259
DarkChem[M-H]-104.13431661259
DeepCCS[M+H]+123.18430932474
DeepCCS[M-H]-120.38630932474
DeepCCS[M-2H]-156.67630932474
DeepCCS[M+Na]+131.27530932474
AllCCS[M+H]+116.932859911
AllCCS[M+H-H2O]+111.632859911
AllCCS[M+NH4]+121.832859911
AllCCS[M+Na]+123.332859911
AllCCS[M-H]-114.932859911
AllCCS[M+Na-2H]-118.732859911
AllCCS[M+HCOO]-122.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.36 minutes32390414
Predicted by Siyang on May 30, 20228.567 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.6 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid132.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1034.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid346.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid144.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid275.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid86.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid250.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid303.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)268.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid657.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid670.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid211.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate404.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA314.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water177.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrazineC1=CN=CC=N11192.4Standard polar33892256
PyrazineC1=CN=CC=N1691.3Standard non polar33892256
PyrazineC1=CN=CC=N1729.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pyrazine EI-B (Non-derivatized)splash10-0ue9-9000000000-a9ecb71c1f0bcbaaf11b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyrazine EI-B (Non-derivatized)splash10-0f89-9000000000-0df782a68a2c1241b0fa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyrazine EI-B (Non-derivatized)splash10-0ue9-9000000000-a9ecb71c1f0bcbaaf11b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyrazine EI-B (Non-derivatized)splash10-0f89-9000000000-0df782a68a2c1241b0fa2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-0d169680fbd08985c9dd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazine 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 - Pyrazine ESI-ITFT , positive-QTOFsplash10-004i-9000000000-4ab2302c1f18fb7499142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-e12a532426f546e879652017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-e12a532426f546e879652017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-e12a532426f546e879652017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-e12a532426f546e879652017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-e12a532426f546e879652017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-94a5f82e15da219f831a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-94a5f82e15da219f831a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-e12a532426f546e879652017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine ESI-ITFT , positive-QTOFsplash10-001i-9000000000-e12a532426f546e879652017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-a5db0ef57f8fb44329022017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-a5db0ef57f8fb44329022017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-67966ad1ea4c70f962242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-a5db0ef57f8fb44329022017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-67966ad1ea4c70f962242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-67966ad1ea4c70f962242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-67966ad1ea4c70f962242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-a5db0ef57f8fb44329022017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pyrazine APCI-ITFT , positive-QTOFsplash10-001i-9000000000-67966ad1ea4c70f962242017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazine 10V, Positive-QTOFsplash10-001i-9000000000-73d255a36568e9413c782016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazine 20V, Positive-QTOFsplash10-001i-9000000000-c9bce48c51da920d5cd52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazine 40V, Positive-QTOFsplash10-0zgi-9000000000-fdb72ce6f5a40ea431f82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazine 10V, Negative-QTOFsplash10-004i-9000000000-7b4264e953d5ba3b2c752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazine 20V, Negative-QTOFsplash10-004i-9000000000-88728ef69d13e92d73d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazine 40V, Negative-QTOFsplash10-004i-9000000000-461c3e6869f2758a24af2016-08-03Wishart 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 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 IDFDB012468
KNApSAcK IDC00053733
Chemspider ID8904
KEGG Compound IDC02018
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrazine
METLIN IDNot Available
PubChem Compound9261
PDB IDNot Available
ChEBI ID30953
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .