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Showing metabocard for Saccharin (HMDB0029723)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:15 UTC
Update Date2023-02-21 17:19:08 UTC
HMDB IDHMDB0029723
Secondary Accession Numbers
  • HMDB29723
Metabolite Identification
Common NameSaccharin
DescriptionSaccharin, also known as benzosulfimide or O-sulfobenzimide, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Saccharin is a bitter and odorless tasting compound. Saccharin has been detected, but not quantified in, milk (cow). This could make saccharin a potential biomarker for the consumption of these foods. Saccharin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Saccharin.
Structure
Data?1676999948
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029723 (Saccharin)


  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 HMDB0029723 (Saccharin)

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 HMDB0029723 (Saccharin)


  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>
HMDB0029723

> <DATABASE_NAME>
hmdb

> <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

$$$$
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3D-SDF for HMDB0029723 (Saccharin)

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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PDB for HMDB0029723 (Saccharin)

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 HMDB0029723 (Saccharin)

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 HMDB0029723 (Saccharin)

OC1=NS(=O)(=O)C2=CC=CC=C12
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INCHI for HMDB0029723 (Saccharin)

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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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1-Dioxo-1,2-benzisothiazol-3(2H)-oneChEBI
1,1-Dioxo-1,2-dihydro-benzo[D]isothiazol-3-oneChEBI
1,2-Benzisothiazol-3(2H)-one 1,1-dioxideChEBI
1,2-Benzisothiazolin-3-one 1,1-dioxideChEBI
1,2-Dihydro-2-ketobenzisosulfonazoleChEBI
1,2-Dihydro-2-ketobenzisosulphonazoleChEBI
2,3-Dihydro-3-oxobenzisosulfonazoleChEBI
2,3-Dihydro-3-oxobenzisosulphonazoleChEBI
3-Hydroxybenzisothiazole-S,S-dioxideChEBI
Anhydro-O-sulfaminebenzoic acidChEBI
Benzo-2-sulphimideChEBI
Benzoic acid sulfimideChEBI
Benzoic sulfimideChEBI
Benzoic sulphimideChEBI
BenzosulfimideChEBI
BenzosulphimideChEBI
Benzoylsulfonic imideChEBI
O-Benzoic sulfimideChEBI
O-BenzosulfimideChEBI
O-SulfobenzimideChEBI
O-Sulfobenzoic acid imideChEBI
SaccharimideChEBI
SaccharineChEBI
SweetaKegg
Anhydro-O-sulfaminebenzoateGenerator
Anhydro-O-sulphaminebenzoateGenerator
Anhydro-O-sulphaminebenzoic acidGenerator
Benzo-2-sulfimideGenerator
Benzoate sulfimideGenerator
Benzoate sulphimideGenerator
Benzoic acid sulphimideGenerator
Benzoylsulphonic imideGenerator
O-Benzoic sulphimideGenerator
O-BenzosulphimideGenerator
O-SulphobenzimideGenerator
O-Sulfobenzoate imideGenerator
O-Sulphobenzoate imideGenerator
O-Sulphobenzoic acid imideGenerator
1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxideHMDB
1, 2-Benzisothiazolin-3-one 1,1-dioxideHMDB
1, 2-dihydro-2-KetobenzisosulfonazoleHMDB
1,1-Diox-1,2-benzisothiazol-3-oneHMDB
1,1-Dioxide-1,2-benzisothiazol-3(2H)-oneHMDB
1,1-Dioxide-1,2-benzisothiazolin-3-oneHMDB
1,1-dioxo-1,2-dihydro-1Lambda*6*-benzo[D]isothiazol-3-oneHMDB
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9ciHMDB
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxideHMDB
1,2-Benzisothiazolin-3-one, 1,1-dioxideHMDB
1,2-Benzisothiazoline-3-one 1,1-dioxideHMDB
1,2-Benzothiazol-3(2H)-one 1,1-dioxideHMDB
2, 3-dihydro-3-OxobenzisosulfonazoleHMDB
2,3-dihydro-1,2-Benzoisothiazol-3-one-1,1-dioxideHMDB
2,3-dihydro-3-oxo-BenzisosulfonazoleHMDB
2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxideHMDB
2-Sulfobenzoic acid imideHMDB
2-SulfobenzoicimideHMDB
2-Sulphobenzoic imideHMDB
3-Benzisothiazolinone 1, 1-dioxideHMDB
3-Benzisothiazolinone 1,1-dioxideHMDB
3-Hydroxybenzisothiazole S,S-dioxideHMDB
benzo-2-SulfiideHMDB
benzo-SulphinideHMDB
BenzosulfinideHMDB
e954HMDB
GarantoseHMDB
GlucidHMDB
GlusideHMDB
GlycophenolHMDB
HermesetasHMDB
Insoluble saccharinHMDB
KandisetHMDB
LSAHMDB
NeosaccharinHMDB
O-Benzoic acid sulfimideHMDB
O-Benzoyl sulfimideHMDB
O-Benzoyl sulphimideHMDB
O-BenzoylsulfimideHMDB
O-Sulfobenzoic imideHMDB
SacarinaHMDB
Saccharin (JP15/nf)HMDB
Saccharin acidHMDB
Saccharin insolubleHMDB
Saccharin, insolubleHMDB
SaccharinolHMDB
SaccharinoseHMDB
SaccharolHMDB
SacharinHMDB
StilalginHMDB
Sucre edulcorHMDB
SucretteHMDB
SyncalHMDB
ZaharinaHMDB
Saccharin sodiumMeSH, HMDB
Saccharin calciumMeSH, HMDB
Calcium, saccharinMeSH, HMDB
Chemical FormulaC7H5NO3S
Average Molecular Weight183.185
Monoisotopic Molecular Weight182.999013721
IUPAC Name2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
Traditional Name2H-1lambda6,2-benzothiazole-1,1,3-trione
CAS Registry Number81-07-2
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,2-benzothiazole
  • Benzenoid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point224 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4 mg/mL at 25 °CNot Available
LogP0.91Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.51 g/LALOGPS
logP0.02ALOGPS
logP0.45ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.39 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.4731661259
DarkChem[M-H]-135.10131661259
DeepCCS[M-2H]-165.88330932474
DeepCCS[M+Na]+141.42230932474
AllCCS[M+H]+138.232859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-131.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.94 minutes32390414
Predicted by Siyang on May 30, 202210.8522 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.17 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid56.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1389.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid364.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid101.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid224.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid367.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid343.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)191.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid802.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid269.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1088.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid250.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid317.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate600.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA226.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water221.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SaccharinOC1=NS(=O)(=O)C2=CC=CC=C122839.7Standard polar33892256
SaccharinOC1=NS(=O)(=O)C2=CC=CC=C121700.4Standard non polar33892256
SaccharinOC1=NS(=O)(=O)C2=CC=CC=C122233.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Saccharin,1TMS,isomer #1C[Si](C)(C)OC1=NS(=O)(=O)C2=CC=CC=C121782.2Semi standard non polar33892256
Saccharin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NS(=O)(=O)C2=CC=CC=C122029.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDDB12418
Phenol Explorer Compound IDNot Available
FooDB IDFDB000918
KNApSAcK IDC00002728
Chemspider ID4959
KEGG Compound IDC12283
BioCyc IDCPD-5581
BiGG IDNot Available
Wikipedia LinkSaccharin
METLIN IDNot Available
PubChem Compound5143
PDB IDLSA
ChEBI ID32111
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1281441
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .