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Showing metabocard for 6-Hydroxynicotinamide (HMDB0247081)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:05:50 UTC
Update Date2021-09-26 22:56:32 UTC
HMDB IDHMDB0247081
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Hydroxynicotinamide
Description6-Hydroxynicotinamide 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 very few articles have been published on 6-Hydroxynicotinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxynicotinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxynicotinamide 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 HMDB0247081 (6-Hydroxynicotinamide)


  Mrv1652309112102062D          

 10 10  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 O   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
    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
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0247081 (6-Hydroxynicotinamide)

HMDB0247081
     RDKit          3D
6-Hydroxynicotinamide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.5815   -0.9317   -0.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    0.2105   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    1.2070   -1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.1992   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.9012    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.8864    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.2315    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.1961    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.2885   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    1.3027   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.7787   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.8976    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -1.7700    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -1.7588    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    2.1086   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    2.1801   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  2  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0247081 (6-Hydroxynicotinamide)


  Mrv1652309112102062D          

 10 10  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 O   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
    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
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247081

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c7-6(10)4-1-2-5(9)8-3-4/h1-3H,(H2,7,10)(H,8,9)

> <INCHI_KEY>
NGPNYDVHEUXWIA-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.126

> <EXACT_MASS>
138.042927441

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.636855168103818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-oxo-1,6-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.3550268416666666

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.057836310931776

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.589052695804751

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3950715033153399

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
35.8667

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-oxo-1H-pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247081 (6-Hydroxynicotinamide)

HMDB0247081
     RDKit          3D
6-Hydroxynicotinamide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.5815   -0.9317   -0.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    0.2105   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    1.2070   -1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    0.1992   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.9012    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.8864    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.2315    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.1961    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.2885   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    1.3027   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.7787   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.8976    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -1.7700    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -1.7588    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    2.1086   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    2.1801   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  2  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0247081 (6-Hydroxynicotinamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0247081 (6-Hydroxynicotinamide)

COMPND    HMDB0247081
HETATM    1  N1  UNL     1      -2.581  -0.932  -0.447  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.780   0.210  -0.698  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.240   1.207  -1.307  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.406   0.199  -0.230  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.084  -0.901   0.436  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.396  -0.886   0.871  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.168   0.232   0.622  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.372   0.196   1.043  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.692   1.289  -0.020  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.424   1.303  -0.453  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.501  -1.779  -1.016  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.260  -0.898   0.333  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.550  -1.770   0.618  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.795  -1.759   1.402  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.349   2.109  -0.172  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.037   2.180  -0.982  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3    4
CONECT    4    5   10   10
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8    9
CONECT    9   10   15
CONECT   10   16
END
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SMILES for HMDB0247081 (6-Hydroxynicotinamide)

NC(=O)C1=CNC(=O)C=C1
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INCHI for HMDB0247081 (6-Hydroxynicotinamide)

InChI=1S/C6H6N2O2/c7-6(10)4-1-2-5(9)8-3-4/h1-3H,(H2,7,10)(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H6N2O2
Average Molecular Weight138.126
Monoisotopic Molecular Weight138.042927441
IUPAC Name6-oxo-1,6-dihydropyridine-3-carboxamide
Traditional Name6-oxo-1H-pyridine-3-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=CNC(=O)C=C1
InChI Identifier
InChI=1S/C6H6N2O2/c7-6(10)4-1-2-5(9)8-3-4/h1-3H,(H2,7,10)(H,8,9)
InChI KeyNGPNYDVHEUXWIA-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
  • Dihydropyridine
  • Pyridinone
  • Hydropyridine
  • Vinylogous amide
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-1.1ALOGPS
logP-1.4ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)10.59ChemAxon
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.87 m³·mol⁻¹ChemAxon
Polarizability12.64 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]+129.65430932474
DeepCCS[M-H]-126.01630932474
DeepCCS[M-2H]-163.53330932474
DeepCCS[M+Na]+139.0630932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.432859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.132859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-127.732859911
AllCCS[M+HCOO]-129.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.053 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.95 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid555.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid68.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid214.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid54.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.8 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 Acid270.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)576.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid587.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid50.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid733.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate646.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA356.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water271.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-HydroxynicotinamideNC(=O)C1=CNC(=O)C=C12416.8Standard polar33892256
6-HydroxynicotinamideNC(=O)C1=CNC(=O)C=C11572.6Standard non polar33892256
6-HydroxynicotinamideNC(=O)C1=CNC(=O)C=C11872.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Hydroxynicotinamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=C[NH]C(=O)C=C11730.3Semi standard non polar33892256
6-Hydroxynicotinamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=C[NH]C(=O)C=C11791.9Standard non polar33892256
6-Hydroxynicotinamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=C[NH]C(=O)C=C12164.7Standard polar33892256
6-Hydroxynicotinamide,1TMS,isomer #2C[Si](C)(C)N1C=C(C(N)=O)C=CC1=O1754.4Semi standard non polar33892256
6-Hydroxynicotinamide,1TMS,isomer #2C[Si](C)(C)N1C=C(C(N)=O)C=CC1=O1769.5Standard non polar33892256
6-Hydroxynicotinamide,1TMS,isomer #2C[Si](C)(C)N1C=C(C(N)=O)C=CC1=O2403.4Standard polar33892256
6-Hydroxynicotinamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C1788.6Semi standard non polar33892256
6-Hydroxynicotinamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C1818.7Standard non polar33892256
6-Hydroxynicotinamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C2098.4Standard polar33892256
6-Hydroxynicotinamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=CN([Si](C)(C)C)C(=O)C=C11841.2Semi standard non polar33892256
6-Hydroxynicotinamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=CN([Si](C)(C)C)C(=O)C=C11953.0Standard non polar33892256
6-Hydroxynicotinamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1=CN([Si](C)(C)C)C(=O)C=C12058.7Standard polar33892256
6-Hydroxynicotinamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C1887.4Semi standard non polar33892256
6-Hydroxynicotinamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C1978.1Standard non polar33892256
6-Hydroxynicotinamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C1982.6Standard polar33892256
6-Hydroxynicotinamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C[NH]C(=O)C=C11968.8Semi standard non polar33892256
6-Hydroxynicotinamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C[NH]C(=O)C=C12016.3Standard non polar33892256
6-Hydroxynicotinamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C[NH]C(=O)C=C12304.5Standard polar33892256
6-Hydroxynicotinamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(C(N)=O)C=CC1=O1996.6Semi standard non polar33892256
6-Hydroxynicotinamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(C(N)=O)C=CC1=O1950.9Standard non polar33892256
6-Hydroxynicotinamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(C(N)=O)C=CC1=O2480.1Standard polar33892256
6-Hydroxynicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C2296.7Semi standard non polar33892256
6-Hydroxynicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C2258.0Standard non polar33892256
6-Hydroxynicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C2263.7Standard polar33892256
6-Hydroxynicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C12319.7Semi standard non polar33892256
6-Hydroxynicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C12348.9Standard non polar33892256
6-Hydroxynicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C12248.4Standard polar33892256
6-Hydroxynicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C2582.0Semi standard non polar33892256
6-Hydroxynicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C2575.5Standard non polar33892256
6-Hydroxynicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C2299.2Standard polar33892256
Spectra
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 ID65757
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72925
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 ]