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Showing metabocard for Pyrazin-2-carboxylic acid (HMDB0059734)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:01:01 UTC
Update Date2023-02-21 17:29:17 UTC
HMDB IDHMDB0059734
Secondary Accession Numbers
  • HMDB0060645
  • HMDB59734
  • HMDB60645
Metabolite Identification
Common NamePyrazin-2-carboxylic acid
DescriptionPyrazin-2-carboxylic acid, also known as pyrazinoic acid or pyrazinoate, belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups. Pyrazin-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Pyrazin-2-carboxylic acid exists in all living organisms, ranging from bacteria to humans. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid group.
Structure
Data?1677000557
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059734 (Pyrazin-2-carboxylic acid)

Structure #1
  Mrv0541 02241206232D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
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3D MOL for HMDB0059734 (Pyrazin-2-carboxylic acid)

HMDB0059734
     RDKit          3D
Pyrazin-2-carboxylic acid
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0075   -0.4317   -2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -0.5580   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -1.1030   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.1111   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -0.2124    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.2024    1.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.7348    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.8372   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    0.4209   -1.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -1.4776    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.6258    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    1.0761    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    1.2483   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  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
  3 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0059734 (Pyrazin-2-carboxylic acid)

Structure #1
  Mrv0541 02241206232D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059734

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)

> <INCHI_KEY>
NIPZZXUFJPQHNH-UHFFFAOYSA-N

> <FORMULA>
C5H4N2O2

> <MOLECULAR_WEIGHT>
124.0975

> <EXACT_MASS>
124.027277382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.71902388297032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrazine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.41866580433333334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4400522909719355

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9605520090943677

> <JCHEM_POLAR_SURFACE_AREA>
63.08

> <JCHEM_REFRACTIVITY>
28.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazinoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059734 (Pyrazin-2-carboxylic acid)

HMDB0059734
     RDKit          3D
Pyrazin-2-carboxylic acid
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0075   -0.4317   -2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -0.5580   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -1.1030   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -0.1111   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -0.2124    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.2024    1.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.7348    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.8372   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    0.4209   -1.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -1.4776    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.6258    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    1.0761    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    1.2483   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  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
  3 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0059734 (Pyrazin-2-carboxylic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    1    3                                                       
CONECT    7    2    4                                                       
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059734 (Pyrazin-2-carboxylic acid)

COMPND    HMDB0059734
HETATM    1  O1  UNL     1       2.007  -0.432  -2.033  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.769  -0.558  -0.806  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.732  -1.103  -0.000  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.463  -0.111  -0.301  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.121  -0.212   1.023  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.074   0.202   1.452  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.002   0.735   0.636  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.659   0.837  -0.697  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.456   0.421  -1.134  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.588  -1.478   0.925  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.808  -0.626   1.731  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.975   1.076   0.965  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.323   1.248  -1.444  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    5    9
CONECT    5    6   11
CONECT    6    7    7
CONECT    7    8   12
CONECT    8    9    9   13
END
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SMILES for HMDB0059734 (Pyrazin-2-carboxylic acid)

OC(=O)C1=CN=CC=N1
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INCHI for HMDB0059734 (Pyrazin-2-carboxylic acid)

InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-CarboxypyrazineChEBI
2-Pyrazinecarboxylic acidChEBI
Paradiazinecarboxylic acidChEBI
Pyrazinecarboxylic acidChEBI
Pyrazinemonocarboxylic acidChEBI
Pyrazinic acidChEBI
Pyrazinoic acidChEBI
2-PyrazinecarboxylateGenerator
ParadiazinecarboxylateGenerator
PyrazinecarboxylateGenerator
PyrazinemonocarboxylateGenerator
PyrazinateGenerator
PyrazinoateGenerator
Pyrazin-2-carboxylateGenerator
Pyrazine-2-carboxylic acidMeSH
Pyrazine-2-carboxylateGenerator
Chemical FormulaC5H4N2O2
Average Molecular Weight124.0975
Monoisotopic Molecular Weight124.027277382
IUPAC Namepyrazine-2-carboxylic acid
Traditional Namepyrazinoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CN=CC=N1
InChI Identifier
InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
InChI KeyNIPZZXUFJPQHNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazine carboxylic acids
Alternative Parents
Substituents
  • Pyrazine carboxylic acid
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility30.5 g/LALOGPS
logP-0.52ALOGPS
logP-0.42ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)-0.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.08 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.63 m³·mol⁻¹ChemAxon
Polarizability10.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.7131661259
DarkChem[M-H]-118.10531661259
DeepCCS[M+H]+121.11830932474
DeepCCS[M-H]-117.74930932474
DeepCCS[M-2H]-154.64330932474
DeepCCS[M+Na]+129.72530932474
AllCCS[M+H]+126.632859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-120.632859911
AllCCS[M+Na-2H]-122.732859911
AllCCS[M+HCOO]-125.032859911

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, 2022.1.4 minutes32390414
Predicted by Siyang on May 30, 20228.4086 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.81 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid680.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid321.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid80.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid227.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid276.6 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 Acid276.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)343.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid574.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid41.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid708.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid203.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid223.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate594.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA340.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water242.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyrazin-2-carboxylic acidOC(=O)C1=CN=CC=N11717.7Standard polar33892256
Pyrazin-2-carboxylic acidOC(=O)C1=CN=CC=N11263.2Standard non polar33892256
Pyrazin-2-carboxylic acidOC(=O)C1=CN=CC=N11178.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyrazin-2-carboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=CC=N11304.9Semi standard non polar33892256
Pyrazin-2-carboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=CC=N11519.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pyrazin-2-carboxylic acid EI-B (Non-derivatized)splash10-0fc0-9100000000-0d1d9343efa8efa992262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pyrazin-2-carboxylic acid EI-B (Non-derivatized)splash10-0fc0-9100000000-0d1d9343efa8efa992262018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazin-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ul0-9300000000-5d851f8b3e99335027a52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazin-2-carboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9700000000-dc1a24b248b5538988962017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazin-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 10V, Positive-QTOFsplash10-004i-0900000000-9e64f2293e46344d81ed2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 20V, Positive-QTOFsplash10-004i-2900000000-af86c6152381383e33e72015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 40V, Positive-QTOFsplash10-0uk9-9000000000-cafc4cffd9f796c532e52015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 10V, Negative-QTOFsplash10-00di-2900000000-576cc0731c2413e5e0d62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 20V, Negative-QTOFsplash10-00fr-9800000000-d888658b0a8673ea88fe2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 40V, Negative-QTOFsplash10-0fvi-9000000000-eb742c3177bfe29f72e52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 10V, Negative-QTOFsplash10-004i-9000000000-90831ac2a79e645518ba2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 20V, Negative-QTOFsplash10-004i-9000000000-90831ac2a79e645518ba2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 40V, Negative-QTOFsplash10-0ufr-9000000000-11eb44f98f6f9300db582021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 10V, Positive-QTOFsplash10-004i-2900000000-fc721474e0fad99dcba02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 20V, Positive-QTOFsplash10-004i-9100000000-3bc909318a437df6cd912021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrazin-2-carboxylic acid 40V, Positive-QTOFsplash10-0udi-9000000000-c78d399db63d85709c222021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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+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
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1018
KEGG Compound IDC19915
BioCyc IDPYRAZINOIC-ACID
BiGG IDNot Available
Wikipedia LinkPyrazinoic_acid
METLIN IDNot Available
PubChem Compound1047
PDB IDNot Available
ChEBI ID71311
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
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  2. Dolezal M, Zitko J, Kesetovicova D, Kunes J, Svobodova M: Substituted N-Phenylpyrazine-2-carboxamides: synthesis and antimycobacterial evaluation. Molecules. 2009 Oct 20;14(10):4180-9. doi: 10.3390/molecules14104180. [PubMed:19924056 ]
  3. Aoki Y, Yoshida M, Kawaide H, Abe H, Natsume M: Structural determination of hypnosin, a spore germination inhibitor of phytopathogenic Streptomyces sp. causing root tumor in melon (Cucumis sp.). J Agric Food Chem. 2007 Dec 26;55(26):10622-7. Epub 2007 Dec 5. [PubMed:18052243 ]
  4. Nakanishi T, Ohya K, Shimada S, Anzai N, Tamai I: Functional cooperation of URAT1 (SLC22A12) and URATv1 (SLC2A9) in renal reabsorption of urate. Nephrol Dial Transplant. 2013 Mar;28(3):603-11. doi: 10.1093/ndt/gfs574. Epub 2013 Jan 4. [PubMed:23291366 ]
  5. Bansal G, Singh M, Jindal KC, Singh S: LC and LC-MS study on establishment of degradation pathway of glipizide under forced decomposition conditions. J Chromatogr Sci. 2008 Jul;46(6):510-7. [PubMed:18647472 ]
  6. Vishweshwar P, Nangia A, Lynch VM: Recurrence of carboxylic acid-pyridine supramolecular synthon in the crystal structures of some pyrazinecarboxylic acids. J Org Chem. 2002 Jan 25;67(2):556-65. [PubMed:11798330 ]
  7. Ma C, Han Y, Zhang R, Wang D: Self-assembly of diorganotin(IV) moieties and 2-pyrazinecarboxylic acid: syntheses, characterizations and crystal structures of monomeric, polymeric or trinuclear macrocyclic compounds. Dalton Trans. 2004 Jun 21;(12):1832-40. Epub 2004 May 13. [PubMed:15381988 ]
  8. Dolezal M, Kesetovic D, Zitko J: Antimycobacterial evaluation of pyrazinoic acid reversible derivatives. Curr Pharm Des. 2011;17(32):3506-14. [PubMed:22074423 ]
  9. Sato M, Wakayama T, Mamada H, Shirasaka Y, Nakanishi T, Tamai I: Identification and functional characterization of uric acid transporter Urat1 (Slc22a12) in rats. Biochim Biophys Acta. 2011 Jun;1808(6):1441-7. doi: 10.1016/j.bbamem.2010.11.002. Epub 2010 Nov 11. [PubMed:21074513 ]
  10. Holzer W, Eller GA, Datterl B, Habicht D: Derivatives of pyrazinecarboxylic acid: 1H, 13C and 15N NMR spectroscopic investigations. Magn Reson Chem. 2009 Jul;47(7):617-24. doi: 10.1002/mrc.2437. [PubMed:19402051 ]
  11. Nayak S, Harms K, Dehnen S: New three-dimensional metal-organic framework with heterometallic [Fe-Ag] building units: synthesis, crystal structure, and functional studies. Inorg Chem. 2011 Apr 4;50(7):2714-6. doi: 10.1021/ic1019636. Epub 2011 Mar 1. [PubMed:21361297 ]
  12. Tanase S, Marques Gallego P, Bouwman E, Long GJ, Rebbouh L, Grandjean F, de Gelder R, Mutikainen I, Turpeinen U, Reedijk J: Versatility in the binding of 2-pyrazinecarboxylate with iron. Synthesis, structure and magnetic properties of iron(II) and iron(III) complexes. Dalton Trans. 2006 Apr 7;(13):1675-84. Epub 2005 Dec 15. [PubMed:16547543 ]
  13. Dolezal M, Palek L, Vinsova J, Buchta V, Jampilek J, Kralova K: Substituted pyrazinecarboxamides: synthesis and biological evaluation. Molecules. 2006 Mar 29;11(4):242-56. [PubMed:17962755 ]
  14. Sato M, Mamada H, Anzai N, Shirasaka Y, Nakanishi T, Tamai I: Renal secretion of uric acid by organic anion transporter 2 (OAT2/SLC22A7) in human. Biol Pharm Bull. 2010;33(3):498-503. [PubMed:20190416 ]
  15. Servusova B, Eibinova D, Dolezal M, Kubicek V, Paterova P, Pesko M, Kralova K: Substituted N-benzylpyrazine-2-carboxamides: synthesis and biological evaluation. Molecules. 2012 Nov 6;17(11):13183-98. doi: 10.3390/molecules171113183. [PubMed:23132136 ]
  16. Cuevas A, Kremer C, Hummert M, Schumann H, Lloret F, Julve M, Faus J: Magnetic properties and molecular structures of binuclear (2-pyrazinecarboxylate)-bridged complexes containing Re(IV) and M(II) (M = Co, Ni). Dalton Trans. 2007 Jan 21;(3):342-50. Epub 2006 Nov 21. [PubMed:17200754 ]
  17. Dolezal M, Zitko J, Osicka Z, Kunes J, Vejsova M, Buchta V, Dohnal J, Jampilek J, Kralova K: Synthesis, antimycobacterial, antifungal and photosynthesis-inhibiting activity of chlorinated N-phenylpyrazine-2-carboxamides. Molecules. 2010 Nov 26;15(12):8567-81. doi: 10.3390/molecules15128567. [PubMed:21116226 ]