Showing metabocard for Saccharin (MMDBc0000476)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:38:38 UTC
Update Date2024-09-27 23:02:16 UTC
Metabolite IDMMDBc0000476
Metabolite Identification
Common NameSaccharin
DescriptionSaccharin, ammonium salt is used as a food additive [EAFUS] (EAFUS: Everything Added to Food in the United States). Saccharin belongs to the family of aromatic homomonocyclic compounds. These are aromatic compounds containing only one ring, which is homocyclic.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000555d2e493168>

  Mrv1652306251823462D          

 12 13  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000555d2e493168>

HMDB0029723
     RDKit          3D
Saccharin
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.7706   -1.4747   -0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.6829    0.1519 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7067   -1.0393    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.9962   -0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    1.4937   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    2.8703   -0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.6041   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    0.8659   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.1463   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.4423    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.7126    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -0.6974    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    3.4506    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    1.8621   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.0277   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -2.2491    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -2.7261    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
M  END
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3D SDF for #<Metabolite:0x0000555d2e493168>

  Mrv1652306251823462D          

 12 13  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000476

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=NS(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

> <INCHI_KEY>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

> <FORMULA>
C7H5NO3S

> <MOLECULAR_WEIGHT>
183.185

> <EXACT_MASS>
182.999013721

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.015009457734525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.44881351366666666

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9444174327920112

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
42.39430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1lambda6,2-benzothiazole-1,1,3-trione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000555d2e493168>

HMDB0029723
     RDKit          3D
Saccharin
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.7706   -1.4747   -0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.6829    0.1519 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7067   -1.0393    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    0.9962   -0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    1.4937   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    2.8703   -0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.6041   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    0.8659   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.1463   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.4423    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.7126    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -0.6974    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    3.4506    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    1.8621   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.0277   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -2.2491    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -2.7261    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
M  END
Download

PDB for #<Metabolite:0x0000555d2e493168>

HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.430   5.598   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.992   5.131   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5   12                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7   12                                                       
CONECT    9    7                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    6    8   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for #<Metabolite:0x0000555d2e493168>

COMPND    HMDB0029723
HETATM    1  O1  UNL     1      -2.771  -1.475  -0.953  1.00  0.00           O  
HETATM    2  S1  UNL     1      -2.190  -0.683   0.152  1.00  0.00           S  
HETATM    3  O2  UNL     1      -2.707  -1.039   1.495  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.345   0.996  -0.209  1.00  0.00           N  
HETATM    5  C1  UNL     1      -1.177   1.494  -0.346  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.068   2.870  -0.648  1.00  0.00           O  
HETATM    7  C2  UNL     1      -0.087   0.604  -0.178  1.00  0.00           C  
HETATM    8  C3  UNL     1       1.288   0.866  -0.268  1.00  0.00           C  
HETATM    9  C4  UNL     1       2.202  -0.146  -0.070  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.834  -1.442   0.220  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.486  -1.713   0.312  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.420  -0.697   0.113  1.00  0.00           C  
HETATM   13  H1  UNL     1      -0.678   3.451   0.090  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.664   1.862  -0.494  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.277   0.028  -0.134  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.535  -2.249   0.379  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.158  -2.726   0.540  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   12
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   13
CONECT    7    8    8   12
CONECT    8    9   14
CONECT    9   10   10   15
CONECT   10   11   16
CONECT   11   12   12   17
END
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SMILES for #<Metabolite:0x0000555d2e493168>

OC1=NS(=O)(=O)C2=CC=CC=C12
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INCHI for #<Metabolite:0x0000555d2e493168>

InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
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Synonyms
Molecular FormulaC7H5NO3S
Average Mass183.185
Monoisotopic Mass182.999013721
IUPAC Name2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
Traditional Name2H-1lambda6,2-benzothiazole-1,1,3-trione
CAS Registry NumberNot Available
SMILES
OC1=NS(=O)(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChI KeyCVHZOJJKTDOEJC-UHFFFAOYSA-N