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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:21 UTC

Update Date

2021-09-26 22:52:06 UTC

HMDB ID

HMDB0244393

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tacedinaline

Description

Tacedinaline, also known as c.i. 994 or CI-994, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on Tacedinaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tacedinaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tacedinaline 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

HMDB0244393
     RDKit          3D
Tacedinaline
 35 36  0  0  0  0  0  0  0  0999 V2000
    6.7141    1.2013   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    1.1412   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    2.0909   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -0.0052   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   -0.2186   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.7588   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.4516   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -0.8301    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -1.1700    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -2.3956    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -0.1559    0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -0.3105    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.5399    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917   -1.6525    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -0.5235    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.7252    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    0.8466    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    2.1291    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -1.8248    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -1.5168    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    0.2931   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    2.0901   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    1.2089    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.7909    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.7760   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    1.2581   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.8483    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.4478    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -2.6050    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -0.5690    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424    1.6348    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    2.7678    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    2.5062   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -2.8469    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -2.3249    0.4282 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

  Mrv1652310201623502D          

 20 21  0  0  0  0            999 V2000
    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
    0.0000   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244393

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)

> <INCHI_KEY>
VAZAPHZUAVEOMC-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O2

> <MOLECULAR_WEIGHT>
269.304

> <EXACT_MASS>
269.116426735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.022646474784977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminophenyl)-4-acetamidobenzamide

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4739150349999997

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448307169407023

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.475710715255648

> <JCHEM_PKA_STRONGEST_BASIC>
3.2402656263998133

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
81.1549

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tacedinaline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244393
     RDKit          3D
Tacedinaline
 35 36  0  0  0  0  0  0  0  0999 V2000
    6.7141    1.2013   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    1.1412   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    2.0909   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -0.0052   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   -0.2186   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.7588   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.4516   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -0.8301    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -1.1700    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -2.3956    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -0.1559    0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -0.3105    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.5399    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917   -1.6525    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -0.5235    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.7252    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    0.8466    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    2.1291    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -1.8248    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -1.5168    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    0.2931   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    2.0901   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    1.2089    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.7909    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.7760   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    1.2581   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.8483    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.4478    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -2.6050    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -0.5690    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424    1.6348    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    2.7678    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    2.5062   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -2.8469    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -2.3249    0.4282 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0244393
HETATM    1  C1  UNL     1       6.714   1.201  -0.653  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.204   1.141  -0.678  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.580   2.091  -1.155  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.591  -0.005  -0.151  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.199  -0.219  -0.094  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.264   0.759  -0.342  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.900   0.452  -0.277  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.498  -0.830   0.037  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.938  -1.170   0.120  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.188  -2.396   0.045  1.00  0.00           O  
HETATM   11  N2  UNL     1      -1.914  -0.156   0.272  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.302  -0.310   0.363  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.908  -1.540   0.313  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.292  -1.652   0.408  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.054  -0.524   0.553  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.455   0.725   0.605  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.092   0.847   0.512  1.00  0.00           C  
HETATM   18  N3  UNL     1      -3.486   2.129   0.566  1.00  0.00           N  
HETATM   19  C14 UNL     1       1.446  -1.825   0.289  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.779  -1.517   0.224  1.00  0.00           C  
HETATM   21  H1  UNL     1       7.141   0.293  -1.150  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.076   2.090  -1.208  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.048   1.209   0.393  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.222  -0.791   0.249  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.524   1.776  -0.581  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.214   1.258  -0.486  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.542   0.848   0.327  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.382  -2.448   0.204  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.792  -2.605   0.372  1.00  0.00           H  
HETATM   30  H10 UNL     1      -7.129  -0.569   0.630  1.00  0.00           H  
HETATM   31  H11 UNL     1      -6.042   1.635   0.719  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.591   2.768   1.399  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.898   2.506  -0.230  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.129  -2.847   0.539  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.476  -2.325   0.428  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5   24
CONECT    5    6    6   20
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   19
CONECT    9   10   10   11
CONECT   11   12   27
CONECT   12   13   13   17
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18
CONECT   18   32   33
CONECT   19   20   20   34
CONECT   20   35
END

HMDB0244393
     RDKit          3D
Tacedinaline
 35 36  0  0  0  0  0  0  0  0999 V2000
    6.7141    1.2013   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    1.1412   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    2.0909   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -0.0052   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   -0.2186   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.7588   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.4516   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -0.8301    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -1.1700    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -2.3956    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -0.1559    0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -0.3105    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.5399    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917   -1.6525    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -0.5235    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.7252    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    0.8466    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    2.1291    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -1.8248    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -1.5168    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    0.2931   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    2.0901   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    1.2089    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.7909    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.7760   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    1.2581   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.8483    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.4478    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -2.6050    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -0.5690    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424    1.6348    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    2.7678    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    2.5062   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -2.8469    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -2.3249    0.4282 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 17 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Acetylamino)-N-(2-aminophenyl)benzamide	ChEBI
Acetyldinaline	ChEBI
C.I. 994	ChEBI
CI 994	ChEBI
CI-994	ChEBI
N-Acetyldinaline	ChEBI
Tacedinalina	ChEBI
4-Acetylamino-N-(2'-aminophenyl)benzamide	MeSH
PD 123654	ChEMBL
CI-994goe 5549	ChEMBL

Chemical Formula

C₁₅H₁₅N₃O₂

Average Molecular Weight

269.304

Monoisotopic Molecular Weight

269.116426735

IUPAC Name

N-(2-aminophenyl)-4-acetamidobenzamide

Traditional Name

tacedinaline

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1N

InChI Identifier

InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)

InChI Key

VAZAPHZUAVEOMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzamide
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0244393)

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	1.51	ALOGPS
logP	1.47	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.15 m³·mol⁻¹	ChemAxon
Polarizability	29.02 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]+	159.519	30932474
DeepCCS	[M-H]-	157.161	30932474
DeepCCS	[M-2H]-	190.654	30932474
DeepCCS	[M+Na]+	165.776	30932474
AllCCS	[M+H]+	163.7	32859911
AllCCS	[M+H-H2O]+	160.1	32859911
AllCCS	[M+NH4]+	167.0	32859911
AllCCS	[M+Na]+	167.9	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	165.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tacedinaline	CC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1N	3674.6	Standard polar	33892256
Tacedinaline	CC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1N	2878.8	Standard non polar	33892256
Tacedinaline	CC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1N	3073.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tacedinaline,1TMS,isomer #1	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C)C=C1	3043.8	Semi standard non polar	33892256
Tacedinaline,1TMS,isomer #1	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C)C=C1	2781.1	Standard non polar	33892256
Tacedinaline,1TMS,isomer #1	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C)C=C1	3908.8	Standard polar	33892256
Tacedinaline,1TMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)[Si](C)(C)C	2822.8	Semi standard non polar	33892256
Tacedinaline,1TMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)[Si](C)(C)C	2620.7	Standard non polar	33892256
Tacedinaline,1TMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)[Si](C)(C)C	4136.5	Standard polar	33892256
Tacedinaline,1TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1	2862.1	Semi standard non polar	33892256
Tacedinaline,1TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1	2708.1	Standard non polar	33892256
Tacedinaline,1TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1	3882.4	Standard polar	33892256
Tacedinaline,2TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C)C=C1)[Si](C)(C)C	2842.2	Semi standard non polar	33892256
Tacedinaline,2TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C)C=C1)[Si](C)(C)C	2685.3	Standard non polar	33892256
Tacedinaline,2TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C)C=C1)[Si](C)(C)C	3410.5	Standard polar	33892256
Tacedinaline,2TMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C)[Si](C)(C)C)C=C1	2972.2	Semi standard non polar	33892256
Tacedinaline,2TMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C)[Si](C)(C)C)C=C1	2745.4	Standard non polar	33892256
Tacedinaline,2TMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C)[Si](C)(C)C)C=C1	3371.7	Standard polar	33892256
Tacedinaline,2TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3053.6	Semi standard non polar	33892256
Tacedinaline,2TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	2793.4	Standard non polar	33892256
Tacedinaline,2TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3546.1	Standard polar	33892256
Tacedinaline,2TMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1)[Si](C)(C)C	2543.8	Semi standard non polar	33892256
Tacedinaline,2TMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1)[Si](C)(C)C	2629.7	Standard non polar	33892256
Tacedinaline,2TMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C)C=C1)[Si](C)(C)C	3418.6	Standard polar	33892256
Tacedinaline,3TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2720.4	Semi standard non polar	33892256
Tacedinaline,3TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2640.2	Standard non polar	33892256
Tacedinaline,3TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3056.8	Standard polar	33892256
Tacedinaline,3TMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2836.1	Semi standard non polar	33892256
Tacedinaline,3TMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2730.2	Standard non polar	33892256
Tacedinaline,3TMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3145.2	Standard polar	33892256
Tacedinaline,3TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2865.1	Semi standard non polar	33892256
Tacedinaline,3TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2790.9	Standard non polar	33892256
Tacedinaline,3TMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3148.4	Standard polar	33892256
Tacedinaline,4TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2654.1	Semi standard non polar	33892256
Tacedinaline,4TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2709.6	Standard non polar	33892256
Tacedinaline,4TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2858.3	Standard polar	33892256
Tacedinaline,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C(C)(C)C)C=C1	3329.5	Semi standard non polar	33892256
Tacedinaline,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C(C)(C)C)C=C1	2971.3	Standard non polar	33892256
Tacedinaline,1TBDMS,isomer #1	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C(C)(C)C)C=C1	3896.9	Standard polar	33892256
Tacedinaline,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)[Si](C)(C)C(C)(C)C	3087.2	Semi standard non polar	33892256
Tacedinaline,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)[Si](C)(C)C(C)(C)C	2824.3	Standard non polar	33892256
Tacedinaline,1TBDMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)[Si](C)(C)C(C)(C)C	4084.4	Standard polar	33892256
Tacedinaline,1TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1	3178.4	Semi standard non polar	33892256
Tacedinaline,1TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1	2898.9	Standard non polar	33892256
Tacedinaline,1TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1	3858.6	Standard polar	33892256
Tacedinaline,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3339.8	Semi standard non polar	33892256
Tacedinaline,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3101.2	Standard non polar	33892256
Tacedinaline,2TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3522.8	Standard polar	33892256
Tacedinaline,2TBDMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3480.1	Semi standard non polar	33892256
Tacedinaline,2TBDMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3140.4	Standard non polar	33892256
Tacedinaline,2TBDMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3491.5	Standard polar	33892256
Tacedinaline,2TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3559.0	Semi standard non polar	33892256
Tacedinaline,2TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3180.7	Standard non polar	33892256
Tacedinaline,2TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3582.7	Standard polar	33892256
Tacedinaline,2TBDMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3077.9	Semi standard non polar	33892256
Tacedinaline,2TBDMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3039.6	Standard non polar	33892256
Tacedinaline,2TBDMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3512.2	Standard polar	33892256
Tacedinaline,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3356.4	Semi standard non polar	33892256
Tacedinaline,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3202.4	Standard non polar	33892256
Tacedinaline,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3344.1	Standard polar	33892256
Tacedinaline,3TBDMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3531.1	Semi standard non polar	33892256
Tacedinaline,3TBDMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3305.1	Standard non polar	33892256
Tacedinaline,3TBDMS,isomer #2	CC(=O)N(C1=CC=C(C(=O)NC2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3378.8	Standard polar	33892256
Tacedinaline,3TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3582.0	Semi standard non polar	33892256
Tacedinaline,3TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3328.3	Standard non polar	33892256
Tacedinaline,3TBDMS,isomer #3	CC(=O)NC1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3381.8	Standard polar	33892256
Tacedinaline,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3486.9	Semi standard non polar	33892256
Tacedinaline,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3417.1	Standard non polar	33892256
Tacedinaline,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3208.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tacedinaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-3920000000-122d64ca11eed5830883	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tacedinaline 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 10V, Positive-QTOF	splash10-0hb9-0190000000-6ae75906e8288ca5b309	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 20V, Positive-QTOF	splash10-03fr-0590000000-a7d2166b3fb82a8b831a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 40V, Positive-QTOF	splash10-0229-2910000000-3cb500db9381c6711933	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 10V, Negative-QTOF	splash10-014i-0090000000-cbc33eb309cf32fcd1bf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 20V, Negative-QTOF	splash10-05r0-1290000000-e41c5f830e20fb6c3fc9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 40V, Negative-QTOF	splash10-0a4l-7930000000-d3c3f3278eca9b65d668	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 10V, Positive-QTOF	splash10-00di-0290000000-fc07a19bdeaec4f0ffb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 20V, Positive-QTOF	splash10-024i-0970000000-a36de7133330bba7f7d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 40V, Positive-QTOF	splash10-00di-1900000000-9c9aa5fa59f8d884ec69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 10V, Negative-QTOF	splash10-014i-0090000000-bb46f87ee3f8fdf14413	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 20V, Negative-QTOF	splash10-001i-0910000000-5db5991b35ee256e2dc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tacedinaline 40V, Negative-QTOF	splash10-0006-6920000000-1e3f652d804afb81a474	2021-10-12	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

DB12291

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2746

PDB ID

Not Available

ChEBI ID

90195

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 Tacedinaline (HMDB0244393)

MOL for HMDB0244393 (Tacedinaline)

3D MOL for HMDB0244393 (Tacedinaline)

3D SDF for HMDB0244393 (Tacedinaline)

3D-SDF for HMDB0244393 (Tacedinaline)

PDB for HMDB0244393 (Tacedinaline)

3D PDB for HMDB0244393 (Tacedinaline)

SMILES for HMDB0244393 (Tacedinaline)

INCHI for HMDB0244393 (Tacedinaline)

Structure for HMDB0244393 (Tacedinaline)

3D Structure for HMDB0244393 (Tacedinaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra