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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:18:26 UTC

Update Date

2021-09-26 23:10:31 UTC

HMDB ID

HMDB0255576

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nialamide

Description

Nialamide, also known as niamid, belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. Nialamide (Niamid, Niamide, Nuredal, Surgex) is a non-selective, irreversible monoamine oxidase inhibitor (MAOI) of the hydrazine class that was used as an antidepressant. Nialamide is a strong basic compound (based on its pKa). It was withdrawn by Pfizer several decades ago due to the risk of hepatotoxicity. The antiatherogenic activity of nialamide was used to design pyridinolcarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nialamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nialamide 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0255576
     RDKit          3D
Nialamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.0980    1.4861    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    1.4797   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.1440   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    1.5035   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.9882    0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.3591    0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -0.1861    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -0.1655    2.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -0.9068    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252   -0.4489    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -1.2471   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -2.5050   -0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -3.0230   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -2.2396    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.7958   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    2.0656   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.7864    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    0.8284    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342   -0.3268    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341   -1.5334    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -1.6076    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.4433    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    1.4122   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.0430   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    2.6438   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.1901   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.4854    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.3194   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.5644    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9968   -0.8992   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -4.0426   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -2.6571    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    1.8473   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.5503    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    2.7808   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.7689   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021   -0.2089    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323   -2.4338    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -2.5743    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.5072    0.3454 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 14  9  1  0
 22 17  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

4820
  Mrv0541 02231217562D          

 22 23  0  0  0  0            999 V2000
    5.2223    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255576

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)

> <INCHI_KEY>
NOIIUHRQUVNIDD-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O2

> <MOLECULAR_WEIGHT>
298.3397

> <EXACT_MASS>
298.14297584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06613333190208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-3-(pyridin-4-ylformohydrazido)propanamide

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.3896166700000003

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.169849537582095

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.652996672057789

> <JCHEM_PKA_STRONGEST_BASIC>
3.4076431615680582

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
93.90660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nialamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255576
     RDKit          3D
Nialamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.0980    1.4861    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    1.4797   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.1440   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    1.5035   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.9882    0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.3591    0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -0.1861    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -0.1655    2.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -0.9068    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252   -0.4489    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -1.2471   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -2.5050   -0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -3.0230   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -2.2396    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.7958   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    2.0656   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.7864    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    0.8284    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342   -0.3268    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341   -1.5334    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -1.6076    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.4433    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    1.4122   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.0430   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    2.6438   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.1901   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.4854    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.3194   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.5644    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9968   -0.8992   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -4.0426   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -2.6571    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    1.8473   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.5503    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    2.7808   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.7689   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021   -0.2089    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323   -2.4338    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -2.5743    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.5072    0.3454 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 14  9  1  0
 22 17  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4820                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.748   0.770   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080  -3.080   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       8.415   3.080   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       5.747  -1.540   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.747  -3.080   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.414  -8.470   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.082   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.748   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.747  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.747  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080  -7.700   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   16                                                            
CONECT    3    9   10                                                       
CONECT    4    5    8                                                       
CONECT    5    4   16                                                       
CONECT    6   21   22                                                       
CONECT    7    8   10                                                       
CONECT    8    4    7                                                       
CONECT    9    3   11                                                       
CONECT   10    1    3    7                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   17                                                       
CONECT   15   13   17                                                       
CONECT   16    2    5   18                                                  
CONECT   17   14   15                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18   22                                                       
CONECT   21    6   19                                                       
CONECT   22    6   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0255576
HETATM    1  O1  UNL     1      -1.098   1.486   1.034  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.244   1.480  -0.193  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.152   1.144  -1.111  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.216   1.503  -0.749  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.703   0.988   0.503  1.00  0.00           N  
HETATM    6  N2  UNL     1       2.914   0.359   0.317  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.820  -0.186   1.214  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.794  -0.165   2.438  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.935  -0.907   0.548  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.125  -0.449   0.162  1.00  0.00           C  
HETATM   11  C7  UNL     1       7.030  -1.247  -0.566  1.00  0.00           C  
HETATM   12  N3  UNL     1       6.623  -2.505  -0.850  1.00  0.00           N  
HETATM   13  C8  UNL     1       5.449  -3.023  -0.495  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.566  -2.240   0.221  1.00  0.00           C  
HETATM   15  N4  UNL     1      -2.504   1.796  -0.766  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.699   2.066  -0.041  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.469   0.786   0.133  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.855   0.828   0.054  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.634  -0.327   0.144  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.034  -1.533   0.310  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.664  -1.608   0.389  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.908  -0.443   0.300  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.388   1.412  -2.190  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.171  -0.043  -1.228  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.296   2.644  -0.738  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.974   1.190  -1.537  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.084   0.485   1.108  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.162   0.319  -0.763  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.451   0.564   0.374  1.00  0.00           H  
HETATM   30  H8  UNL     1       7.997  -0.899  -0.884  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.169  -4.043  -0.763  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.639  -2.657   0.506  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.562   1.847  -1.804  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.555   2.550   0.948  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.327   2.781  -0.612  1.00  0.00           H  
HETATM   36  H14 UNL     1      -6.348   1.769  -0.084  1.00  0.00           H  
HETATM   37  H15 UNL     1      -7.702  -0.209   0.069  1.00  0.00           H  
HETATM   38  H16 UNL     1      -6.632  -2.434   0.389  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.196  -2.574   0.523  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.802  -0.507   0.345  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   32
CONECT   15   16   33
CONECT   16   17   34   35
CONECT   17   18   18   22
CONECT   18   19   36
CONECT   19   20   20   37
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   40
END

HMDB0255576
     RDKit          3D
Nialamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.0980    1.4861    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    1.4797   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.1440   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    1.5035   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.9882    0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.3591    0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -0.1861    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -0.1655    2.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -0.9068    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252   -0.4489    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -1.2471   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -2.5050   -0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -3.0230   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -2.2396    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.7958   -0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    2.0656   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.7864    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    0.8284    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342   -0.3268    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341   -1.5334    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -1.6076    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.4433    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    1.4122   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.0430   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    2.6438   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.1901   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.4854    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.3194   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.5644    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9968   -0.8992   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -4.0426   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -2.6571    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    1.8473   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.5503    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    2.7808   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.7689   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021   -0.2089    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323   -2.4338    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -2.5743    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.5072    0.3454 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 14  9  1  0
 22 17  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Niamid	Kegg

Chemical Formula

C₁₆H₁₈N₄O₂

Average Molecular Weight

298.3397

Monoisotopic Molecular Weight

298.14297584

IUPAC Name

N-benzyl-3-(pyridin-4-ylformohydrazido)propanamide

Traditional Name

nialamide

CAS Registry Number

Not Available

SMILES

O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)

InChI Key

NOIIUHRQUVNIDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Pyridine carboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxylic acid hydrazide
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.65	ALOGPS
logP	0.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	3.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.91 m³·mol⁻¹	ChemAxon
Polarizability	32.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.19	30932474
DeepCCS	[M-H]-	166.832	30932474
DeepCCS	[M-2H]-	199.719	30932474
DeepCCS	[M+Na]+	175.284	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.1	32859911
AllCCS	[M+NH4]+	174.6	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	172.5	32859911
AllCCS	[M+HCOO]-	172.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nialamide	O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1	3595.2	Standard polar	33892256
Nialamide	O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1	2442.3	Standard non polar	33892256
Nialamide	O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1	3051.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nialamide,1TMS,isomer #1	C[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)NC(=O)C1=CC=NC=C1	2954.7	Semi standard non polar	33892256
Nialamide,1TMS,isomer #1	C[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)NC(=O)C1=CC=NC=C1	2778.2	Standard non polar	33892256
Nialamide,1TMS,isomer #1	C[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)NC(=O)C1=CC=NC=C1	3778.9	Standard polar	33892256
Nialamide,1TMS,isomer #2	C[Si](C)(C)N(NCCC(=O)NCC1=CC=CC=C1)C(=O)C1=CC=NC=C1	2860.7	Semi standard non polar	33892256
Nialamide,1TMS,isomer #2	C[Si](C)(C)N(NCCC(=O)NCC1=CC=CC=C1)C(=O)C1=CC=NC=C1	2646.9	Standard non polar	33892256
Nialamide,1TMS,isomer #2	C[Si](C)(C)N(NCCC(=O)NCC1=CC=CC=C1)C(=O)C1=CC=NC=C1	3702.1	Standard polar	33892256
Nialamide,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNNC(=O)C1=CC=NC=C1	2899.4	Semi standard non polar	33892256
Nialamide,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNNC(=O)C1=CC=NC=C1	2771.6	Standard non polar	33892256
Nialamide,1TMS,isomer #3	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNNC(=O)C1=CC=NC=C1	3734.9	Standard polar	33892256
Nialamide,2TMS,isomer #1	C[Si](C)(C)N(CCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)NC(=O)C1=CC=NC=C1	2846.6	Semi standard non polar	33892256
Nialamide,2TMS,isomer #1	C[Si](C)(C)N(CCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)NC(=O)C1=CC=NC=C1	2822.5	Standard non polar	33892256
Nialamide,2TMS,isomer #1	C[Si](C)(C)N(CCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C)NC(=O)C1=CC=NC=C1	3589.5	Standard polar	33892256
Nialamide,2TMS,isomer #2	C[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2821.3	Semi standard non polar	33892256
Nialamide,2TMS,isomer #2	C[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2708.0	Standard non polar	33892256
Nialamide,2TMS,isomer #2	C[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C	3501.9	Standard polar	33892256
Nialamide,2TMS,isomer #3	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2733.0	Semi standard non polar	33892256
Nialamide,2TMS,isomer #3	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2676.8	Standard non polar	33892256
Nialamide,2TMS,isomer #3	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	3505.1	Standard polar	33892256
Nialamide,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2733.8	Semi standard non polar	33892256
Nialamide,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2731.7	Standard non polar	33892256
Nialamide,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	3324.9	Standard polar	33892256
Nialamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)NC(=O)C1=CC=NC=C1	3158.3	Semi standard non polar	33892256
Nialamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)NC(=O)C1=CC=NC=C1	2988.0	Standard non polar	33892256
Nialamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)NC(=O)C1=CC=NC=C1	3835.4	Standard polar	33892256
Nialamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NCCC(=O)NCC1=CC=CC=C1)C(=O)C1=CC=NC=C1	3085.0	Semi standard non polar	33892256
Nialamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NCCC(=O)NCC1=CC=CC=C1)C(=O)C1=CC=NC=C1	2872.4	Standard non polar	33892256
Nialamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NCCC(=O)NCC1=CC=CC=C1)C(=O)C1=CC=NC=C1	3753.7	Standard polar	33892256
Nialamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNNC(=O)C1=CC=NC=C1	3120.4	Semi standard non polar	33892256
Nialamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNNC(=O)C1=CC=NC=C1	2953.1	Standard non polar	33892256
Nialamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNNC(=O)C1=CC=NC=C1	3783.9	Standard polar	33892256
Nialamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=NC=C1	3319.5	Semi standard non polar	33892256
Nialamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=NC=C1	3166.6	Standard non polar	33892256
Nialamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=NC=C1	3686.9	Standard polar	33892256
Nialamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3315.1	Semi standard non polar	33892256
Nialamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3102.0	Standard non polar	33892256
Nialamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)NCC1=CC=CC=C1)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3607.7	Standard polar	33892256
Nialamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3209.9	Semi standard non polar	33892256
Nialamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3042.8	Standard non polar	33892256
Nialamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3605.7	Standard polar	33892256
Nialamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3436.7	Semi standard non polar	33892256
Nialamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3260.8	Standard non polar	33892256
Nialamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)C(=O)CCN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3523.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Nialamide EI-B (Non-derivatized)	splash10-056u-9500000000-09562bed5beb21b860eb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nialamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-5900000000-5721e353d586a9595c74	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nialamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nialamide LC-ESI-qTof , Positive-QTOF	splash10-0002-0981000000-1b525a17732679e11621	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nialamide LC-ESI-qTof , Positive-QTOF	splash10-0fk9-4900000000-edf91905d0d264f001ea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nialamide , positive-QTOF	splash10-0002-0981000000-1b525a17732679e11621	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nialamide , positive-QTOF	splash10-0fk9-4900000000-edf91905d0d264f001ea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nialamide 35V, Positive-QTOF	splash10-0fdx-2900000000-448d763286b0874834b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nialamide 35V, Negative-QTOF	splash10-000i-0900000000-dcba22c0a7ead136c37b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nialamide 10V, Positive-QTOF	splash10-0a4i-2930000000-b230957e33d66c01196a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nialamide 20V, Positive-QTOF	splash10-0a4i-2900000000-86eaa95a3a7c2ca7001b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nialamide 40V, Positive-QTOF	splash10-052f-9400000000-7d109ed526f4566ee47e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nialamide 10V, Negative-QTOF	splash10-0002-1590000000-7ab2cd0c3a453c000537	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nialamide 20V, Negative-QTOF	splash10-004s-4930000000-44bc420d74d8d90a9205	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nialamide 40V, Negative-QTOF	splash10-00bl-9500000000-beaf90ed6187b9121e43	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04820

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nialamide

METLIN ID

Not Available

PubChem Compound

4472

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Nialamide (HMDB0255576)

MOL for HMDB0255576 (Nialamide)

3D MOL for HMDB0255576 (Nialamide)

3D SDF for HMDB0255576 (Nialamide)

3D-SDF for HMDB0255576 (Nialamide)

PDB for HMDB0255576 (Nialamide)

3D PDB for HMDB0255576 (Nialamide)

SMILES for HMDB0255576 (Nialamide)

INCHI for HMDB0255576 (Nialamide)

Structure for HMDB0255576 (Nialamide)

3D Structure for HMDB0255576 (Nialamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra