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Showing metabocard for Nicoxamat (HMDB0255593)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:21:02 UTC
Update Date2021-09-26 23:10:33 UTC
HMDB IDHMDB0255593
Secondary Accession NumbersNone
Metabolite Identification
Common NameNicoxamat
DescriptionN-hydroxypyridine-3-carboximidic acid belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Based on a literature review a significant number of articles have been published on N-hydroxypyridine-3-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nicoxamat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nicoxamat is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255593 (Nicoxamat)


  Mrv1533004251507332D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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    2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0255593 (Nicoxamat)

HMDB0255593
     RDKit          3D
Nicoxamat
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.2409   -1.1400    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -0.1674   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    0.9887   -0.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    1.0586   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.2812   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    0.7373   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.5216   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.6441    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -1.6369    0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -1.4600    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    1.8104   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.1668   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    1.6845   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    1.3446   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.7276    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -2.2552    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0255593 (Nicoxamat)


  Mrv1533004251507332D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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    2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255593

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)

> <INCHI_KEY>
IYCHDNQCHLMLJZ-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.126

> <EXACT_MASS>
138.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.655958530417942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxypyridine-3-carboxamide

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.39696804399999985

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.47955988565242

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.299894088502008

> <JCHEM_PKA_STRONGEST_BASIC>
3.496620561985542

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
34.744099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicoxamat

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255593 (Nicoxamat)

HMDB0255593
     RDKit          3D
Nicoxamat
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.2409   -1.1400    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -0.1674   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    0.9887   -0.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    1.0586   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.2812   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    0.7373   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.5216   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.6441    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -1.6369    0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -1.4600    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    1.8104   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.1668   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    1.6845   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    1.3446   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.7276    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -2.2552    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0255593 (Nicoxamat)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0255593 (Nicoxamat)

COMPND    HMDB0255593
HETATM    1  O1  UNL     1      -2.241  -1.140   0.000  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.494  -0.167  -0.273  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.106   0.989  -0.801  1.00  0.00           N  
HETATM    4  O2  UNL     1      -3.436   1.059  -1.010  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.060  -0.281  -0.033  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.827   0.737  -0.304  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.167   0.522  -0.038  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.660  -0.644   0.478  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.781  -1.637   0.740  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.473  -1.460   0.493  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.514   1.810  -1.037  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.827   0.167  -0.797  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.472   1.685  -0.717  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.840   1.345  -0.263  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.720  -0.728   0.655  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.262  -2.255   0.699  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   11
CONECT    4   12
CONECT    5    6    6   10
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   10
CONECT   10   16
END
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SMILES for HMDB0255593 (Nicoxamat)

ONC(=O)C1=CC=CN=C1
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INCHI for HMDB0255593 (Nicoxamat)

InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Hydroxypyridine-3-carboximidateGenerator
Nicotinohydroxamic acidMeSH
Chemical FormulaC6H6N2O2
Average Molecular Weight138.126
Monoisotopic Molecular Weight138.042927441
IUPAC NameN-hydroxypyridine-3-carboxamide
Traditional Namenicoxamat
CAS Registry NumberNot Available
SMILES
ONC(=O)C1=CC=CN=C1
InChI Identifier
InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)
InChI KeyIYCHDNQCHLMLJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentNicotinamides
Alternative Parents
Substituents
  • Nicotinamide
  • Heteroaromatic compound
  • Hydroxamic acid
  • Azacycle
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.63ALOGPS
logP-0.4ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.74 m³·mol⁻¹ChemAxon
Polarizability12.66 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
DeepCCS[M+H]+126.09430932474
DeepCCS[M-H]-122.70330932474
DeepCCS[M-2H]-159.81830932474
DeepCCS[M+Na]+135.11330932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.432859911
AllCCS[M+NH4]+137.032859911
AllCCS[M+Na]+138.132859911
AllCCS[M-H]-125.732859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-129.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NicoxamatONC(=O)C1=CC=CN=C12395.9Standard polar33892256
NicoxamatONC(=O)C1=CC=CN=C11530.0Standard non polar33892256
NicoxamatONC(=O)C1=CC=CN=C11484.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nicoxamat,1TMS,isomer #1C[Si](C)(C)N(O)C(=O)C1=CC=CN=C11505.6Semi standard non polar33892256
Nicoxamat,1TMS,isomer #1C[Si](C)(C)N(O)C(=O)C1=CC=CN=C11505.6Standard non polar33892256
Nicoxamat,1TMS,isomer #1C[Si](C)(C)N(O)C(=O)C1=CC=CN=C12096.5Standard polar33892256
Nicoxamat,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CN=C11744.7Semi standard non polar33892256
Nicoxamat,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CN=C11696.7Standard non polar33892256
Nicoxamat,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CN=C12220.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nicoxamat GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-cec37506064985f1c8492021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nicoxamat GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected 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 ID64346
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]