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Showing metabocard for 6-Aminonicotinamide (HMDB0247034)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:03:10 UTC
Update Date2022-09-22 17:45:01 UTC
HMDB IDHMDB0247034
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Aminonicotinamide
Description6-Aminonicotinamide, also known as 6-AN or SR 4388, 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. 6-Aminonicotinamide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 6-Aminonicotinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-aminonicotinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Aminonicotinamide 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 HMDB0247034 (6-Aminonicotinamide)


  Mrv1572004221606462D          

 10 10  0  0  0  0            999 V2000
    1.4289   -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
    0.0000   -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
    0.7145    1.2375    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0247034 (6-Aminonicotinamide)

HMDB0247034
     RDKit          3D
6-Aminonicotinamide
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5781   -1.4725   -0.7645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -0.2953   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    0.7910   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.0702   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    1.2337   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    1.4639    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.4372    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.6267    0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -0.7995    0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.0606   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -2.2994   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    0.7662   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.0415   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    2.4916    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -0.1691    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.5991    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -2.0859   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10  4  2  0
  1 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0247034 (6-Aminonicotinamide)


  Mrv1572004221606462D          

 10 10  0  0  0  0            999 V2000
    1.4289   -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
    0.0000   -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
    0.7145    1.2375    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247034

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)C1=CNC(=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)

> <INCHI_KEY>
ZLWYEPMDOUQDBW-UHFFFAOYSA-N

> <FORMULA>
C6H7N3O

> <MOLECULAR_WEIGHT>
137.142

> <EXACT_MASS>
137.058911857

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.369921334020017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-imino-1,6-dihydropyridine-3-carboximidic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-3.0564406440088865

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.795165636205923

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8152458409578918

> <JCHEM_PKA_STRONGEST_BASIC>
12.122194524124499

> <JCHEM_POLAR_SURFACE_AREA>
79.96000000000001

> <JCHEM_REFRACTIVITY>
59.2753

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-imino-1H-pyridine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247034 (6-Aminonicotinamide)

HMDB0247034
     RDKit          3D
6-Aminonicotinamide
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5781   -1.4725   -0.7645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -0.2953   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    0.7910   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.0702   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    1.2337   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    1.4639    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.4372    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.6267    0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -0.7995    0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.0606   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -2.2994   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    0.7662   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.0415   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    2.4916    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -0.1691    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.5991    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -2.0859   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10  4  2  0
  1 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0247034 (6-Aminonicotinamide)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    9                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2    7    9                                                  
CONECT    6    4    8   10                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    3    5                                                       
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0247034 (6-Aminonicotinamide)

COMPND    HMDB0247034
HETATM    1  N1  UNL     1       2.578  -1.473  -0.765  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.115  -0.295  -0.613  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.976   0.791  -0.764  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.716  -0.070  -0.287  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.229   1.234  -0.125  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.092   1.464   0.183  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.987   0.437   0.344  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.232   0.627   0.633  1.00  0.00           N  
HETATM    9  N3  UNL     1      -1.504  -0.800   0.185  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.209  -1.061  -0.118  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.985  -2.299  -0.664  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.890   0.766  -0.360  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.935   2.041  -0.252  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.449   2.492   0.305  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.862  -0.169   0.744  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.162  -1.599   0.302  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.073  -2.086  -0.223  1.00  0.00           H  
CONECT    1    2    2   11
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   10   10
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8    9
CONECT    8   15
CONECT    9   10   16
CONECT   10   17
END
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SMILES for HMDB0247034 (6-Aminonicotinamide)

OC(=N)C1=CNC(=N)C=C1
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INCHI for HMDB0247034 (6-Aminonicotinamide)

InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-5-carbamoylpyridineChEBI
6-Amino-3-pyridinecarboxamideChEBI
6-Aminonicotinic acid amideChEBI
6-AminonikotinsaeureamidChEBI
6-ANChEBI
6-ANAChEBI
SR 4388ChEBI
6-Aminonicotinate amideGenerator
6 AminonicotinamideHMDB
6-AminonicotinamideMeSH
Chemical FormulaC6H7N3O
Average Molecular Weight137.142
Monoisotopic Molecular Weight137.058911857
IUPAC Name6-imino-1,6-dihydropyridine-3-carboximidic acid
Traditional Name6-imino-1H-pyridine-3-carboximidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)C1=CNC(=N)C=C1
InChI Identifier
InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
InChI KeyZLWYEPMDOUQDBW-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
  • Dihydropyridinecarboxylic acid derivative
  • Nicotinamide
  • Dihydropyridine
  • Imidolactam
  • Hydropyridine
  • Heteroaromatic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen 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
logP-1ALOGPS
logP-3.1ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)12.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area79.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.28 m³·mol⁻¹ChemAxon
Polarizability13.37 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]+131.80430932474
DeepCCS[M-H]-128.50230932474
DeepCCS[M-2H]-165.69330932474
DeepCCS[M+Na]+141.21630932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-125.132859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-128.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.7119 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.3 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid800.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid305.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid73.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid60.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid251.1 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 Acid239.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)399.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid581.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid96.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid730.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid187.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate514.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA249.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water198.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-AminonicotinamideOC(=N)C1=CNC(=N)C=C13159.0Standard polar33892256
6-AminonicotinamideOC(=N)C1=CNC(=N)C=C11650.1Standard non polar33892256
6-AminonicotinamideOC(=N)C1=CNC(=N)C=C11894.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Aminonicotinamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C[NH]C(=N)C=C11748.9Semi standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C[NH]C(=N)C=C11748.4Standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C[NH]C(=N)C=C12558.8Standard polar33892256
6-Aminonicotinamide,2TMS,isomer #2C[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C)=C[NH]11795.5Semi standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #2C[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C)=C[NH]11779.6Standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #2C[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C)=C[NH]12500.8Standard polar33892256
6-Aminonicotinamide,2TMS,isomer #3C[Si](C)(C)OC(=N)C1=CN([Si](C)(C)C)C(=N)C=C11889.8Semi standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #3C[Si](C)(C)OC(=N)C1=CN([Si](C)(C)C)C(=N)C=C11760.4Standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #3C[Si](C)(C)OC(=N)C1=CN([Si](C)(C)C)C(=N)C=C12576.5Standard polar33892256
6-Aminonicotinamide,2TMS,isomer #4C[Si](C)(C)N=C(O)C1=C[NH]C(=N[Si](C)(C)C)C=C11788.5Semi standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #4C[Si](C)(C)N=C(O)C1=C[NH]C(=N[Si](C)(C)C)C=C11847.6Standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #4C[Si](C)(C)N=C(O)C1=C[NH]C(=N[Si](C)(C)C)C=C12447.6Standard polar33892256
6-Aminonicotinamide,2TMS,isomer #5C[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C)C(=N)C=C11933.3Semi standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #5C[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C)C(=N)C=C11830.8Standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #5C[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C)C(=N)C=C12514.1Standard polar33892256
6-Aminonicotinamide,2TMS,isomer #6C[Si](C)(C)N=C1C=CC(C(=N)O)=CN1[Si](C)(C)C1979.4Semi standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #6C[Si](C)(C)N=C1C=CC(C(=N)O)=CN1[Si](C)(C)C1803.8Standard non polar33892256
6-Aminonicotinamide,2TMS,isomer #6C[Si](C)(C)N=C1C=CC(C(=N)O)=CN1[Si](C)(C)C2427.7Standard polar33892256
6-Aminonicotinamide,3TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C[NH]C(=N[Si](C)(C)C)C=C11765.8Semi standard non polar33892256
6-Aminonicotinamide,3TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C[NH]C(=N[Si](C)(C)C)C=C11958.6Standard non polar33892256
6-Aminonicotinamide,3TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C[NH]C(=N[Si](C)(C)C)C=C12318.8Standard polar33892256
6-Aminonicotinamide,3TMS,isomer #2C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C(=N)C=C11839.7Semi standard non polar33892256
6-Aminonicotinamide,3TMS,isomer #2C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C(=N)C=C11786.9Standard non polar33892256
6-Aminonicotinamide,3TMS,isomer #2C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C(=N)C=C12381.5Standard polar33892256
6-Aminonicotinamide,3TMS,isomer #3C[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C)=CN1[Si](C)(C)C1901.4Semi standard non polar33892256
6-Aminonicotinamide,3TMS,isomer #3C[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C)=CN1[Si](C)(C)C1917.3Standard non polar33892256
6-Aminonicotinamide,3TMS,isomer #3C[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C)=CN1[Si](C)(C)C2352.9Standard polar33892256
6-Aminonicotinamide,3TMS,isomer #4C[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C)C(=N[Si](C)(C)C)C=C11896.5Semi standard non polar33892256
6-Aminonicotinamide,3TMS,isomer #4C[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C)C(=N[Si](C)(C)C)C=C12008.1Standard non polar33892256
6-Aminonicotinamide,3TMS,isomer #4C[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C)C(=N[Si](C)(C)C)C=C12351.0Standard polar33892256
6-Aminonicotinamide,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C(=N[Si](C)(C)C)C=C11870.4Semi standard non polar33892256
6-Aminonicotinamide,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C(=N[Si](C)(C)C)C=C12024.0Standard non polar33892256
6-Aminonicotinamide,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C(=N[Si](C)(C)C)C=C12205.2Standard polar33892256
6-Aminonicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C(=N)C=C12280.4Semi standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C(=N)C=C12177.1Standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C(=N)C=C12682.4Standard polar33892256
6-Aminonicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C(C)(C)C)=C[NH]12328.5Semi standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C(C)(C)C)=C[NH]12196.6Standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C(C)(C)C)=C[NH]12607.9Standard polar33892256
6-Aminonicotinamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12404.5Semi standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12171.0Standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12617.1Standard polar33892256
6-Aminonicotinamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C1=C[NH]C(=N[Si](C)(C)C(C)(C)C)C=C12292.5Semi standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C1=C[NH]C(=N[Si](C)(C)C(C)(C)C)C=C12269.5Standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C1=C[NH]C(=N[Si](C)(C)C(C)(C)C)C=C12589.1Standard polar33892256
6-Aminonicotinamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12377.4Semi standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12254.7Standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12597.9Standard polar33892256
6-Aminonicotinamide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O)=CN1[Si](C)(C)C(C)(C)C2490.7Semi standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O)=CN1[Si](C)(C)C(C)(C)C2212.6Standard non polar33892256
6-Aminonicotinamide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O)=CN1[Si](C)(C)C(C)(C)C2490.1Standard polar33892256
6-Aminonicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C(=N[Si](C)(C)C(C)(C)C)C=C12454.3Semi standard non polar33892256
6-Aminonicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C(=N[Si](C)(C)C(C)(C)C)C=C12597.1Standard non polar33892256
6-Aminonicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C[NH]C(=N[Si](C)(C)C(C)(C)C)C=C12554.2Standard polar33892256
6-Aminonicotinamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12498.7Semi standard non polar33892256
6-Aminonicotinamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12492.4Standard non polar33892256
6-Aminonicotinamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C(=N)C=C12550.5Standard polar33892256
6-Aminonicotinamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C2631.2Semi standard non polar33892256
6-Aminonicotinamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C2517.2Standard non polar33892256
6-Aminonicotinamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C=CC(C(=N)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C2548.4Standard polar33892256
6-Aminonicotinamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C12551.2Semi standard non polar33892256
6-Aminonicotinamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C12603.1Standard non polar33892256
6-Aminonicotinamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C1=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C12575.6Standard polar33892256
6-Aminonicotinamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C12730.7Semi standard non polar33892256
6-Aminonicotinamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C12828.3Standard non polar33892256
6-Aminonicotinamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C=C12558.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-007c-5900000000-ea1a5377c0686d1ee7ea2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Aminonicotinamide GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 10V, Positive-QTOFsplash10-000i-0900000000-fab5f6ff946af7166a982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 20V, Positive-QTOFsplash10-00di-3900000000-b40b06335b169ede92ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 40V, Positive-QTOFsplash10-00di-9600000000-5e3842eb9e1885b713412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 10V, Negative-QTOFsplash10-000i-1900000000-a0aaa4e2dd9d4891f6a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 20V, Negative-QTOFsplash10-000f-8900000000-3f440be8b4ade37f295f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 40V, Negative-QTOFsplash10-0006-9000000000-8ed8e644f7a83789f2ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 10V, Positive-QTOFsplash10-000i-1900000000-1f741b21cdd9d41609bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 20V, Positive-QTOFsplash10-0072-7900000000-70746700a54dc88029f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 40V, Positive-QTOFsplash10-00ou-9000000000-52a202507b55a3552b632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 10V, Negative-QTOFsplash10-000l-6900000000-450053d301649cd73b752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 20V, Negative-QTOFsplash10-0006-9100000000-f77eac6d63614e6717b32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Aminonicotinamide 40V, Negative-QTOFsplash10-0006-9000000000-cee2b47f392b424313502021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID9128
KEGG Compound IDNot Available
BioCyc IDCPD-9571
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9500
PDB IDNot Available
ChEBI ID74514
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 ]