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Showing metabocard for Hydrazino nicotinamide (HMDB0253239)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:34:00 UTC
Update Date2021-09-26 23:06:20 UTC
HMDB IDHMDB0253239
Secondary Accession NumbersNone
Metabolite Identification
Common NameHydrazino nicotinamide
DescriptionHydrazino nicotinamide 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 Hydrazino nicotinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydrazino nicotinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydrazino nicotinamide 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 HMDB0253239 (Hydrazino nicotinamide)


  Mrv1652309112113342D          

 11 11  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   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
    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 N   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    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
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0253239 (Hydrazino nicotinamide)

HMDB0253239
     RDKit          3D
Hydrazino nicotinamide
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8870    0.5458    0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.5033    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.0071    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -0.9026    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -2.1579   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -0.4831    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    0.8199    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    1.1619    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.1780    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -1.0853   -0.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.4103   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    1.3703   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.8081    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -1.1335    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.0187    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    1.5457    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    2.1747    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    0.4790    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -2.4335   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0253239 (Hydrazino nicotinamide)


  Mrv1652309112113342D          

 11 11  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   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
    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 N   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    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
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253239

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4,10H,7H2,(H,9,11)

> <INCHI_KEY>
QLILWZWHWVIQDS-UHFFFAOYSA-N

> <FORMULA>
C6H8N4O

> <MOLECULAR_WEIGHT>
152.157

> <EXACT_MASS>
152.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.664590758496146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-aminopyridine-3-carbohydrazide

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.8896536533333332

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.004686482081016

> <JCHEM_PKA_STRONGEST_BASIC>
4.413188788661546

> <JCHEM_POLAR_SURFACE_AREA>
80.04

> <JCHEM_REFRACTIVITY>
51.3785

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-aminopyridine-3-carbohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253239 (Hydrazino nicotinamide)

HMDB0253239
     RDKit          3D
Hydrazino nicotinamide
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8870    0.5458    0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.5033    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.0071    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -0.9026    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -2.1579   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -0.4831    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    0.8199    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    1.1619    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.1780    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -1.0853   -0.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.4103   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    1.3703   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.8081    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -1.1335    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.0187    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    1.5457    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    2.1747    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    0.4790    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -2.4335   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0253239 (Hydrazino nicotinamide)

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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0253239 (Hydrazino nicotinamide)

COMPND    HMDB0253239
HETATM    1  N1  UNL     1       3.887   0.546   0.162  1.00  0.00           N  
HETATM    2  N2  UNL     1       2.968  -0.503   0.103  1.00  0.00           N  
HETATM    3  N3  UNL     1       1.679   0.007   0.149  1.00  0.00           N  
HETATM    4  C1  UNL     1       0.590  -0.903   0.084  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.800  -2.158  -0.015  1.00  0.00           O  
HETATM    6  C2  UNL     1      -0.818  -0.483   0.125  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.192   0.820   0.411  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.530   1.162   0.432  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.451   0.178   0.163  1.00  0.00           C  
HETATM   10  N4  UNL     1      -3.099  -1.085  -0.115  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.798  -1.410  -0.134  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.435   1.370  -0.273  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.157   0.808   1.137  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.188  -1.133   0.905  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.463   1.019   0.227  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.418   1.546   0.615  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.832   2.175   0.655  1.00  0.00           H  
HETATM   18  H7  UNL     1      -4.493   0.479   0.187  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.534  -2.433  -0.359  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14
CONECT    3    4   15
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   11   11
CONECT   11   19
END
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SMILES for HMDB0253239 (Hydrazino nicotinamide)

NNNC(=O)C1=CN=CC=C1
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INCHI for HMDB0253239 (Hydrazino nicotinamide)

InChI=1S/C6H8N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4,10H,7H2,(H,9,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Tacrine-hydrazinonicotinamideHMDB
Chemical FormulaC6H8N4O
Average Molecular Weight152.157
Monoisotopic Molecular Weight152.069810894
IUPAC NameN'-aminopyridine-3-carbohydrazide
Traditional NameN'-aminopyridine-3-carbohydrazide
CAS Registry NumberNot Available
SMILES
NNNC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C6H8N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4,10H,7H2,(H,9,11)
InChI KeyQLILWZWHWVIQDS-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
  • Organic triazane
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen 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 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-0.78ALOGPS
logP-0.89ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13ChemAxon
pKa (Strongest Basic)4.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area80.04 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.38 m³·mol⁻¹ChemAxon
Polarizability14.66 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]+130.83830932474
DeepCCS[M-H]-127.00930932474
DeepCCS[M-2H]-164.55730932474
DeepCCS[M+Na]+140.00230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.3485 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.14 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid717.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid315.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid60.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid48.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid277.4 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 Acid300.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)471.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid604.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid854.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate594.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA357.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water256.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydrazino nicotinamideNNNC(=O)C1=CN=CC=C12398.4Standard polar33892256
Hydrazino nicotinamideNNNC(=O)C1=CN=CC=C11647.4Standard non polar33892256
Hydrazino nicotinamideNNNC(=O)C1=CN=CC=C11731.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydrazino nicotinamide,1TMS,isomer #1C[Si](C)(C)NNNC(=O)C1=CC=CN=C11846.5Semi standard non polar33892256
Hydrazino nicotinamide,1TMS,isomer #1C[Si](C)(C)NNNC(=O)C1=CC=CN=C11835.0Standard non polar33892256
Hydrazino nicotinamide,1TMS,isomer #1C[Si](C)(C)NNNC(=O)C1=CC=CN=C12541.1Standard polar33892256
Hydrazino nicotinamide,1TMS,isomer #2C[Si](C)(C)N(N)NC(=O)C1=CC=CN=C11773.6Semi standard non polar33892256
Hydrazino nicotinamide,1TMS,isomer #2C[Si](C)(C)N(N)NC(=O)C1=CC=CN=C11912.4Standard non polar33892256
Hydrazino nicotinamide,1TMS,isomer #2C[Si](C)(C)N(N)NC(=O)C1=CC=CN=C12853.0Standard polar33892256
Hydrazino nicotinamide,1TMS,isomer #3C[Si](C)(C)N(NN)C(=O)C1=CC=CN=C11719.7Semi standard non polar33892256
Hydrazino nicotinamide,1TMS,isomer #3C[Si](C)(C)N(NN)C(=O)C1=CC=CN=C11804.9Standard non polar33892256
Hydrazino nicotinamide,1TMS,isomer #3C[Si](C)(C)N(NN)C(=O)C1=CC=CN=C12663.8Standard polar33892256
Hydrazino nicotinamide,2TMS,isomer #1C[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C1910.8Semi standard non polar33892256
Hydrazino nicotinamide,2TMS,isomer #1C[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C1974.0Standard non polar33892256
Hydrazino nicotinamide,2TMS,isomer #1C[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C2443.1Standard polar33892256
Hydrazino nicotinamide,2TMS,isomer #2C[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C1821.2Semi standard non polar33892256
Hydrazino nicotinamide,2TMS,isomer #2C[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C1846.1Standard non polar33892256
Hydrazino nicotinamide,2TMS,isomer #2C[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C2343.5Standard polar33892256
Hydrazino nicotinamide,2TMS,isomer #3C[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C1774.1Semi standard non polar33892256
Hydrazino nicotinamide,2TMS,isomer #3C[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C1826.7Standard non polar33892256
Hydrazino nicotinamide,2TMS,isomer #3C[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C2298.8Standard polar33892256
Hydrazino nicotinamide,2TMS,isomer #4C[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C1762.5Semi standard non polar33892256
Hydrazino nicotinamide,2TMS,isomer #4C[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C1853.2Standard non polar33892256
Hydrazino nicotinamide,2TMS,isomer #4C[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C2773.0Standard polar33892256
Hydrazino nicotinamide,3TMS,isomer #1C[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C1940.4Semi standard non polar33892256
Hydrazino nicotinamide,3TMS,isomer #1C[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C1949.6Standard non polar33892256
Hydrazino nicotinamide,3TMS,isomer #1C[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C2284.3Standard polar33892256
Hydrazino nicotinamide,3TMS,isomer #2C[Si](C)(C)N(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1=CC=CN=C11888.0Semi standard non polar33892256
Hydrazino nicotinamide,3TMS,isomer #2C[Si](C)(C)N(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1=CC=CN=C11956.2Standard non polar33892256
Hydrazino nicotinamide,3TMS,isomer #2C[Si](C)(C)N(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1=CC=CN=C12237.2Standard polar33892256
Hydrazino nicotinamide,3TMS,isomer #3C[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C1799.7Semi standard non polar33892256
Hydrazino nicotinamide,3TMS,isomer #3C[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C1870.2Standard non polar33892256
Hydrazino nicotinamide,3TMS,isomer #3C[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C2164.7Standard polar33892256
Hydrazino nicotinamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1960.3Semi standard non polar33892256
Hydrazino nicotinamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2006.9Standard non polar33892256
Hydrazino nicotinamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2126.8Standard polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNNC(=O)C1=CC=CN=C12060.5Semi standard non polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNNC(=O)C1=CC=CN=C12068.7Standard non polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNNC(=O)C1=CC=CN=C12594.1Standard polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)NC(=O)C1=CC=CN=C12009.8Semi standard non polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)NC(=O)C1=CC=CN=C12090.5Standard non polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)NC(=O)C1=CC=CN=C12892.7Standard polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NN)C(=O)C1=CC=CN=C11940.2Semi standard non polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NN)C(=O)C1=CC=CN=C12028.7Standard non polar33892256
Hydrazino nicotinamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NN)C(=O)C1=CC=CN=C12743.0Standard polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2334.6Semi standard non polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2328.3Standard non polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2542.7Standard polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2254.0Semi standard non polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2270.4Standard non polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2512.6Standard polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2200.6Semi standard non polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2255.3Standard non polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2476.9Standard polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2194.7Semi standard non polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2246.2Standard non polar33892256
Hydrazino nicotinamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C2851.4Standard polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2574.7Semi standard non polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2548.0Standard non polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2558.5Standard polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CN=C12500.3Semi standard non polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CN=C12515.6Standard non polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CN=C12549.8Standard polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2426.0Semi standard non polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2443.0Standard non polar33892256
Hydrazino nicotinamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2512.1Standard polar33892256
Hydrazino nicotinamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2767.5Semi standard non polar33892256
Hydrazino nicotinamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2732.5Standard non polar33892256
Hydrazino nicotinamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2523.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydrazino nicotinamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-b4ac3f1d0c9eb253d05e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrazino nicotinamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazino nicotinamide 10V, Positive-QTOFsplash10-0udi-0900000000-8b065ce43df3312d76192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazino nicotinamide 20V, Positive-QTOFsplash10-0pc9-3900000000-db568d655eb63ffeb5082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazino nicotinamide 40V, Positive-QTOFsplash10-0fc0-9100000000-383188dba7217acea9c52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazino nicotinamide 10V, Negative-QTOFsplash10-0uk9-1900000000-ec5b919d01fe341b724a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazino nicotinamide 20V, Negative-QTOFsplash10-004i-9000000000-6b53ee7e5bff3e38c0df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrazino nicotinamide 40V, Negative-QTOFsplash10-0006-9000000000-8adf66ce5ddad4aa61ba2021-10-12Wishart 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 ID65792586
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66878294
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 ]