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Showing metabocard for Isonicotinic acid (HMDB0060665)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-18 18:41:54 UTC
Update Date2023-02-21 17:30:08 UTC
HMDB IDHMDB0060665
Secondary Accession Numbers
  • HMDB60665
Metabolite Identification
Common NameIsonicotinic acid
DescriptionIsonicotinic acid, also known as 4-carboxypyridine or gamma-picolinic acid, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Isonicotinic acid is a moderately basic compound (based on its pKa). Isonicotinic acid is an organic compound with a carboxyl group on a pyridine ring. The carboxyl group for isonicotinic acid is on the 4-position instead of the 3-position for nicotinic acid (Wikipedia ). It is an isomer of nicotinic acid. Isonicotinic acid is a metabolite of isoniazid.
Structure
Data?1677000608
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060665 (Isonicotinic acid)

 
  Mrv1652303111920192D          

  9  9  0  0  0  0            999 V2000
   25.5489  -16.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5464  -15.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8393  -17.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2657  -17.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8326  -15.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0843  -16.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2683  -17.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9782  -16.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1182  -15.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0060665 (Isonicotinic acid)

HMDB0060665
     RDKit          3D
Isonicotinic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3712   -1.1655   -0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.2084   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    0.7522    0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -0.1394   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.9207    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.0370    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    0.0882    0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.9393   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -1.0877   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.8056    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    1.6563    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.8871    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -1.6972   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.9094   -1.2493 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
  6 12  1  0
  8 13  1  0
  9 14  1  0
M  END
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3D SDF for HMDB0060665 (Isonicotinic acid)

 
  Mrv1652303111920192D          

  9  9  0  0  0  0            999 V2000
   25.5489  -16.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5464  -15.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8393  -17.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2657  -17.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8326  -15.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0843  -16.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2683  -17.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9782  -16.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1182  -15.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060665

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

> <INCHI_KEY>
TWBYWOBDOCUKOW-UHFFFAOYSA-N

> <FORMULA>
C6H5NO2

> <MOLECULAR_WEIGHT>
123.1094

> <EXACT_MASS>
123.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.286762629868125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-4-carboxylic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.15446222091268916

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.732221977879659

> <JCHEM_PKA_STRONGEST_BASIC>
2.3463604455988625

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
31.157299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isonicotinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060665 (Isonicotinic acid)

HMDB0060665
     RDKit          3D
Isonicotinic acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3712   -1.1655   -0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.2084   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    0.7522    0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -0.1394   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.9207    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.0370    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    0.0882    0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.9393   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -1.0877   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.8056    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    1.6563    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.8871    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -1.6972   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.9094   -1.2493 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
  6 12  1  0
  8 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0060665 (Isonicotinic acid)

HEADER    PROTEIN                                 11-MAR-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAR-19         0                                  
HETATM    1  C   UNK     0      47.691 -31.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.687 -29.653   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.367 -31.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.029 -31.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      46.354 -28.893   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.957 -31.208   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      49.034 -33.496   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      50.359 -31.184   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      45.021 -29.670   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7    8                                                  
CONECT    5    2    9                                                       
CONECT    6    3    9                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0060665 (Isonicotinic acid)

COMPND    HMDB0060665
HETATM    1  O1  UNL     1       2.371  -1.165  -0.946  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.862  -0.208  -0.322  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.698   0.752   0.215  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.413  -0.139  -0.184  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.163   0.921   0.508  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.528   1.037   0.670  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.338   0.088   0.138  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.789  -0.939  -0.532  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.433  -1.088  -0.713  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.760   0.806   1.230  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.533   1.656   0.916  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.936   1.887   1.222  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.467  -1.697  -0.954  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.016  -1.909  -1.249  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   12
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   14
END
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SMILES for HMDB0060665 (Isonicotinic acid)

OC(=O)C1=CC=NC=C1
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INCHI for HMDB0060665 (Isonicotinic acid)

InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-CarboxypyridineChEBI
4-Pyridinecarboxylic acidChEBI
gamma-Picolinic acidChEBI
gamma-Pyridinecarboxylic acidChEBI
p-Pyridinecarboxylic acidChEBI
4-PyridinecarboxylateGenerator
g-PicolinateGenerator
g-Picolinic acidGenerator
gamma-PicolinateGenerator
Γ-picolinateGenerator
Γ-picolinic acidGenerator
g-PyridinecarboxylateGenerator
g-Pyridinecarboxylic acidGenerator
gamma-PyridinecarboxylateGenerator
Γ-pyridinecarboxylateGenerator
Γ-pyridinecarboxylic acidGenerator
p-PyridinecarboxylateGenerator
IsonicotinateGenerator
Acid, isonicotinicHMDB
Acids, isonicotinicHMDB
Isonicotinic acidsHMDB
Chemical FormulaC6H5NO2
Average Molecular Weight123.1094
Monoisotopic Molecular Weight123.032028409
IUPAC Namepyridine-4-carboxylic acid
Traditional Nameisonicotinic acid
CAS Registry Number55-22-1
SMILES
OC(=O)C1=CC=NC=C1
InChI Identifier
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChI KeyTWBYWOBDOCUKOW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine 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 Solubility68.1 g/LALOGPS
logP0.28ALOGPS
logP0.15ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)2.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.16 m³·mol⁻¹ChemAxon
Polarizability11.29 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]+124.97631661259
DarkChem[M-H]-117.43331661259
DeepCCS[M+H]+124.21830932474
DeepCCS[M-H]-121.14930932474
DeepCCS[M-2H]-157.92430932474
DeepCCS[M+Na]+133.04930932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.632859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-121.032859911
AllCCS[M+Na-2H]-123.032859911
AllCCS[M+HCOO]-125.332859911

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, 2022.2.0 minutes32390414
Predicted by Siyang on May 30, 20228.8146 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid597.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid320.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid77.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid198.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid257.3 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 Acid338.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)187.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid579.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid932.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid189.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate605.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA281.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water233.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isonicotinic acidOC(=O)C1=CC=NC=C11970.9Standard polar33892256
Isonicotinic acidOC(=O)C1=CC=NC=C11275.5Standard non polar33892256
Isonicotinic acidOC(=O)C1=CC=NC=C11235.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isonicotinic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=NC=C11273.1Semi standard non polar33892256
Isonicotinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=NC=C11523.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isonicotinic acid GC-EI-TOF (Non-derivatized)splash10-053r-0900000000-0e8b37e56297b7672e672017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isonicotinic acid GC-EI-TOF (Non-derivatized)splash10-0540-0900000000-0673678e5fc7980445bd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isonicotinic acid GC-EI-TOF (Non-derivatized)splash10-0569-5900000000-26eb2a99def38d4a22c82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isonicotinic acid GC-EI-TOF (Non-derivatized)splash10-053r-0900000000-0e8b37e56297b7672e672018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isonicotinic acid GC-EI-TOF (Non-derivatized)splash10-0540-0900000000-0673678e5fc7980445bd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isonicotinic acid GC-EI-TOF (Non-derivatized)splash10-0569-5900000000-26eb2a99def38d4a22c82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isonicotinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-7900000000-0cb296f8039d0be2482a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isonicotinic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9600000000-b1182d94bed173f361022017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isonicotinic acid 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 - Isonicotinic acid LC-ESI-QTOF , negative-QTOFsplash10-004i-9300000000-5aefad195343881804362017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid LC-ESI-QQ , positive-QTOFsplash10-0ab9-0900000000-3f8ad29d172aa06e19c62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid LC-ESI-QQ , positive-QTOFsplash10-00di-4900000000-04ecd2ded01bc6f9b4662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid LC-ESI-QQ , positive-QTOFsplash10-001j-9100000000-b7a02f2f1331383545462017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid LC-ESI-QQ , positive-QTOFsplash10-003r-9000000000-ee099e60544c0326fdb72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid LC-ESI-QQ , positive-QTOFsplash10-00os-9000020000-f6daab3d1a982cfd35ec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid LC-ESI-QTOF , positive-QTOFsplash10-00di-4900000000-c7fa977839a809bc26c92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid LC-ESI-QTOF , positive-QTOFsplash10-003s-9100000000-187ccf119a0f683d93d02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid 30V, Positive-QTOFsplash10-003s-9100000000-187ccf119a0f683d93d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid 10V, Positive-QTOFsplash10-00di-0900000000-f4662ceafd587b9b60772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid 40V, Positive-QTOFsplash10-0ugi-9000000000-8e1d2e76371c68d4ffd22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isonicotinic acid 20V, Positive-QTOFsplash10-008a-9300000000-b2562aafef5b27aaf06f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 10V, Positive-QTOFsplash10-00di-0900000000-86289259e4a7d42b15242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 20V, Positive-QTOFsplash10-00di-2900000000-ac2510c19cbda2467e172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 40V, Positive-QTOFsplash10-0ue9-9100000000-96f139c16425aa89406b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 10V, Negative-QTOFsplash10-00di-3900000000-5d743650a7f30a9296862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 20V, Negative-QTOFsplash10-00b9-9500000000-e02450efac27b686ff392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 40V, Negative-QTOFsplash10-004i-9000000000-2a4f9a6c9a5c178335682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 10V, Positive-QTOFsplash10-05ai-6900000000-354dfc313106a4b42d692021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 20V, Positive-QTOFsplash10-0a4i-5900000000-4b667bfa85606aed0c8f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 40V, Positive-QTOFsplash10-004i-9000000000-a99a61d126a314ed38dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 10V, Negative-QTOFsplash10-004i-9000000000-c2850ce6846335b0374d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 20V, Negative-QTOFsplash10-004i-9000000000-c2850ce6846335b0374d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonicotinic acid 40V, Negative-QTOFsplash10-004i-9000000000-c2850ce6846335b0374d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 IDNot Available
KEGG Compound IDC07446
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsonicotinic_Acid
METLIN IDNot Available
PubChem Compound5922
PDB IDNot Available
ChEBI ID6032
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