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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:17:28 UTC

Update Date

2021-09-26 23:15:40 UTC

HMDB ID

HMDB0258631

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Supidimide

Description

Supidimide belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Supidimide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Supidimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Supidimide 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

HMDB0258631
     RDKit          3D
Supidimide
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.1030    1.0205    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.6420    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.4806    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.8973   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.5791   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -1.2143   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.6200    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -0.4164    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.4210   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.1460   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.4041   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.0976   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.9744   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.1206   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -0.5882    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.4428    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -1.1949    1.4588 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1686   -0.8658    2.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -2.6863    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    2.5309    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    1.2683   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.1249   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -1.0037   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -0.8782    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -2.3084   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.0457   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.3536    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.7742   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    1.5458   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    0.0015    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.2523    1.4948 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
  7  2  1  0
 17  8  1  0
 16 11  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

  Mrv1652309112122172D          

 19 21  0  0  0  0            999 V2000
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    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
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -1.9238    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258631

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N(C2CCCNC2=O)S(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O4S/c15-11-9(5-3-7-13-11)14-12(16)8-4-1-2-6-10(8)19(14,17)18/h1-2,4,6,9H,3,5,7H2,(H,13,15)

> <INCHI_KEY>
QQWLXNMPPFCVCD-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O4S

> <MOLECULAR_WEIGHT>
280.3

> <EXACT_MASS>
280.051778048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.302757784641756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-oxopiperidin-3-yl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.18496009400000005

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.949736489854295

> <JCHEM_PKA_STRONGEST_BASIC>
-5.246170556836545

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
67.38080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-oxopiperidin-3-yl)-1lambda6,2-benzothiazole-1,1,3-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258631
     RDKit          3D
Supidimide
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.1030    1.0205    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.6420    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.4806    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.8973   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.5791   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -1.2143   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.6200    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -0.4164    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.4210   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.1460   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.4041   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.0976   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.9744   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.1206   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -0.5882    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.4428    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -1.1949    1.4588 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1686   -0.8658    2.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -2.6863    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    2.5309    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    1.2683   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.1249   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -1.0037   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -0.8782    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -2.3084   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.0457   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.3536    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.7742   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    1.5458   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    0.0015    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.2523    1.4948 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
  7  2  1  0
 17  8  1  0
 16 11  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  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      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.320  -3.970   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.630  -2.637   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       2.126  -2.549   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       2.430  -4.058   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.992  -3.591   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1                                                       
CONECT    8    3    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0258631
HETATM    1  O1  UNL     1      -2.103   1.020   2.463  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.156   0.642   1.249  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.828   1.481   0.328  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.437   0.897  -0.836  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.497  -0.579  -0.705  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.162  -1.214  -0.395  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.536  -0.620   0.839  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.099  -0.416   0.603  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.523   0.421  -0.332  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.178   1.146  -1.131  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.967   0.404  -0.325  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.875   1.098  -1.103  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.227   0.974  -0.977  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.761   0.121  -0.034  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.858  -0.588   0.761  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.505  -0.443   0.611  1.00  0.00           C  
HETATM   17  S1  UNL     1       1.182  -1.195   1.459  1.00  0.00           S  
HETATM   18  O3  UNL     1       1.169  -0.866   2.915  1.00  0.00           O  
HETATM   19  O4  UNL     1       1.178  -2.686   1.220  1.00  0.00           O  
HETATM   20  H1  UNL     1      -2.870   2.531   0.518  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.482   1.268  -0.945  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.843   1.125  -1.765  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.872  -1.004  -1.660  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.249  -0.878   0.067  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.323  -2.308  -0.312  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.475  -1.046  -1.244  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.687  -1.354   1.657  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.509   1.774  -1.851  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.921   1.546  -1.618  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.824   0.002   0.089  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.297  -1.252   1.495  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27
CONECT    8    9   17
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17
CONECT   17   18   18   19   19
END

HMDB0258631
     RDKit          3D
Supidimide
 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.1030    1.0205    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.6420    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.4806    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.8973   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.5791   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -1.2143   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.6200    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -0.4164    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.4210   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.1460   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.4041   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.0976   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.9744   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.1206   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -0.5882    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.4428    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -1.1949    1.4588 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1686   -0.8658    2.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -2.6863    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    2.5309    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    1.2683   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.1249   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -1.0037   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -0.8782    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -2.3084   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.0457   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.3536    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.7742   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    1.5458   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    0.0015    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.2523    1.4948 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
  7  2  1  0
 17  8  1  0
 16 11  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₂N₂O₄S

Average Molecular Weight

280.3

Monoisotopic Molecular Weight

280.051778048

IUPAC Name

2-(2-oxopiperidin-3-yl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

Traditional Name

2-(2-oxopiperidin-3-yl)-1lambda6,2-benzothiazole-1,1,3-trione

CAS Registry Number

Not Available

SMILES

O=C1N(C2CCCNC2=O)S(=O)(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C12H12N2O4S/c15-11-9(5-3-7-13-11)14-12(16)8-4-1-2-6-10(8)19(14,17)18/h1-2,4,6,9H,3,5,7H2,(H,13,15)

InChI Key

QQWLXNMPPFCVCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
1,2-benzothiazole
Delta-lactam
Piperidinone
Piperidine
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
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	0.41	ALOGPS
logP	0.18	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.95	ChemAxon
pKa (Strongest Basic)	-5.2	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	1	ChemAxon
Refractivity	67.38 m³·mol⁻¹	ChemAxon
Polarizability	26.3 Å³	ChemAxon
Number of Rings	3	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-2H]-	185.726	30932474
DeepCCS	[M+Na]+	160.9	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Supidimide	O=C1N(C2CCCNC2=O)S(=O)(=O)C2=CC=CC=C12	3897.5	Standard polar	33892256
Supidimide	O=C1N(C2CCCNC2=O)S(=O)(=O)C2=CC=CC=C12	2676.1	Standard non polar	33892256
Supidimide	O=C1N(C2CCCNC2=O)S(=O)(=O)C2=CC=CC=C12	2495.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Supidimide,1TMS,isomer #1	C[Si](C)(C)N1CCCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	2417.9	Semi standard non polar	33892256
Supidimide,1TMS,isomer #1	C[Si](C)(C)N1CCCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	2678.4	Standard non polar	33892256
Supidimide,1TMS,isomer #1	C[Si](C)(C)N1CCCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	3554.3	Standard polar	33892256
Supidimide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	2727.6	Semi standard non polar	33892256
Supidimide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	2914.0	Standard non polar	33892256
Supidimide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	3701.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Supidimide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-9540000000-6623b272f9e59b3c1e9e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Supidimide 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

36140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

39528

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 Supidimide (HMDB0258631)

MOL for HMDB0258631 (Supidimide)

3D MOL for HMDB0258631 (Supidimide)

3D SDF for HMDB0258631 (Supidimide)

3D-SDF for HMDB0258631 (Supidimide)

PDB for HMDB0258631 (Supidimide)

3D PDB for HMDB0258631 (Supidimide)

SMILES for HMDB0258631 (Supidimide)

INCHI for HMDB0258631 (Supidimide)

Structure for HMDB0258631 (Supidimide)

3D Structure for HMDB0258631 (Supidimide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra