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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:24:07 UTC

Update Date

2021-09-26 23:15:49 UTC

HMDB ID

HMDB0258703

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Taltrimide

Description

Taltrimide belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. Based on a literature review a small amount of articles have been published on Taltrimide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Taltrimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Taltrimide 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

HMDB0258703
     RDKit          3D
Taltrimide
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.9789    1.0181    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    0.0265    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -1.3642    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.2372    1.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.6499    0.1924 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6441    1.9100   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    0.8729    1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.6863   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.4891   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2485   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -1.2238   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -2.4593   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -0.5328   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -1.0075    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.1670    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    1.1856    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.6736    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.8188   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.0081   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    2.1585   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    1.4838   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.5319    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    1.8102    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    0.1846   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -1.8491   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -2.0111    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -1.3409    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -0.6076    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.8492   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -1.6118   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -1.4398   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.3159   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -2.0697    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192   -0.5648    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    1.8970    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    2.7399    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 10  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
M  END

  Mrv1652309112122242D          

 20 21  0  0  0  0            999 V2000
   -3.4712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258703

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O4S/c1-9(2)14-20(18,19)8-7-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6,9,14H,7-8H2,1-2H3

> <INCHI_KEY>
NZKNHIQZWSVJGP-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O4S

> <MOLECULAR_WEIGHT>
296.34

> <EXACT_MASS>
296.083078177

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.743978301907894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(propan-2-yl)ethane-1-sulfonamide

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.35957290733333314

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.617099824476092

> <JCHEM_PKA_STRONGEST_BASIC>
-6.54402774329872

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
74.49730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,3-dioxoisoindol-2-yl)-N-isopropylethanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258703
     RDKit          3D
Taltrimide
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.9789    1.0181    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    0.0265    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -1.3642    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.2372    1.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.6499    0.1924 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6441    1.9100   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    0.8729    1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.6863   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.4891   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2485   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -1.2238   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -2.4593   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -0.5328   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -1.0075    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.1670    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    1.1856    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.6736    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.8188   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.0081   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    2.1585   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    1.4838   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.5319    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    1.8102    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    0.1846   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -1.8491   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -2.0111    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -1.3409    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -0.6076    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.8492   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -1.6118   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -1.4398   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.3159   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -2.0697    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192   -0.5648    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    1.8970    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    2.7399    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 10  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
M  END

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      -6.480  -3.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.170  -5.304   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.170  -2.637   0.000  0.00  0.00           N+0
HETATM    5  S   UNK     0      -2.630  -2.637   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      -2.630  -4.177   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.630  -1.097   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0258703
HETATM    1  C1  UNL     1       4.979   1.018   0.571  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.893   0.027   0.276  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.436  -1.364   0.383  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.754   0.237   1.157  1.00  0.00           N  
HETATM    5  S1  UNL     1       1.354   0.650   0.192  1.00  0.00           S  
HETATM    6  O1  UNL     1       1.644   1.910  -0.525  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.213   0.873   1.172  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.992  -0.686  -0.885  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.171  -0.489  -1.788  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.430  -0.249  -1.148  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.392  -1.224  -0.717  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.248  -2.459  -0.839  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.545  -0.533  -0.124  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.732  -1.008   0.438  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.696  -0.167   0.945  1.00  0.00           C  
HETATM   16  C10 UNL     1      -5.438   1.186   0.874  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.273   1.674   0.324  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.318   0.819  -0.179  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.005   1.008  -0.815  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.530   2.158  -1.001  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.361   1.484  -0.351  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.834   0.532   1.103  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.565   1.810   1.235  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.571   0.185  -0.786  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.558  -1.849  -0.620  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.820  -2.011   1.049  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.446  -1.341   0.840  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.562  -0.608   1.743  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.907  -0.849  -1.521  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.815  -1.612  -0.298  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.274  -1.440  -2.384  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.095   0.316  -2.526  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.899  -2.070   0.476  1.00  0.00           H  
HETATM   34  H14 UNL     1      -6.619  -0.565   1.381  1.00  0.00           H  
HETATM   35  H15 UNL     1      -6.169   1.897   1.262  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.058   2.740   0.263  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   28
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   19
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   33
CONECT   15   16   16   34
CONECT   16   17   35
CONECT   17   18   18   36
CONECT   18   19
CONECT   19   20   20
END

HMDB0258703
     RDKit          3D
Taltrimide
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.9789    1.0181    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    0.0265    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -1.3642    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.2372    1.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.6499    0.1924 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6441    1.9100   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    0.8729    1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.6863   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.4891   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2485   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -1.2238   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -2.4593   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -0.5328   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -1.0075    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.1670    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    1.1856    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.6736    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.8188   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.0081   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    2.1585   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    1.4838   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.5319    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    1.8102    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    0.1846   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -1.8491   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -2.0111    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -1.3409    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -0.6076    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.8492   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -1.6118   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -1.4398   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.3159   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -2.0697    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192   -0.5648    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1689    1.8970    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    2.7399    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 10  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(propan-2-yl)ethane-1-sulphonamide	HMDB

Chemical Formula

C₁₃H₁₆N₂O₄S

Average Molecular Weight

296.34

Monoisotopic Molecular Weight

296.083078177

IUPAC Name

2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(propan-2-yl)ethane-1-sulfonamide

Traditional Name

2-(1,3-dioxoisoindol-2-yl)-N-isopropylethanesulfonamide

CAS Registry Number

Not Available

SMILES

CC(C)NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C13H16N2O4S/c1-9(2)14-20(18,19)8-7-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6,9,14H,7-8H2,1-2H3

InChI Key

NZKNHIQZWSVJGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Phthalimides

Alternative Parents

Substituents

Phthalimide
Isoindole
Carboxylic acid imide, n-substituted
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid amide
Carboxylic acid imide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 (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	0.22	ALOGPS
logP	0.36	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.5 m³·mol⁻¹	ChemAxon
Polarizability	29.74 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]+	170.429	30932474
DeepCCS	[M-H]-	168.071	30932474
DeepCCS	[M-2H]-	200.957	30932474
DeepCCS	[M+Na]+	176.522	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taltrimide	CC(C)NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	4221.5	Standard polar	33892256
Taltrimide	CC(C)NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	2630.6	Standard non polar	33892256
Taltrimide	CC(C)NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	2407.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taltrimide,1TMS,isomer #1	CC(C)N([Si](C)(C)C)S(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	2452.9	Semi standard non polar	33892256
Taltrimide,1TMS,isomer #1	CC(C)N([Si](C)(C)C)S(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	2589.3	Standard non polar	33892256
Taltrimide,1TMS,isomer #1	CC(C)N([Si](C)(C)C)S(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	3590.8	Standard polar	33892256
Taltrimide,1TBDMS,isomer #1	CC(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	2728.0	Semi standard non polar	33892256
Taltrimide,1TBDMS,isomer #1	CC(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	2846.6	Standard non polar	33892256
Taltrimide,1TBDMS,isomer #1	CC(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	3591.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Taltrimide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-3900000000-443ac7c32d12f4185e56	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taltrimide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71248

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 Taltrimide (HMDB0258703)

MOL for HMDB0258703 (Taltrimide)

3D MOL for HMDB0258703 (Taltrimide)

3D SDF for HMDB0258703 (Taltrimide)

3D-SDF for HMDB0258703 (Taltrimide)

PDB for HMDB0258703 (Taltrimide)

3D PDB for HMDB0258703 (Taltrimide)

SMILES for HMDB0258703 (Taltrimide)

INCHI for HMDB0258703 (Taltrimide)

Structure for HMDB0258703 (Taltrimide)

3D Structure for HMDB0258703 (Taltrimide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra