Mrv0541 11111411452D          

 23 24  0  0  1  0            999 V2000
   19.0595  -23.0501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2704  -23.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0891  -23.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3816  -23.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7479  -22.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2150  -22.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2109  -23.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9239  -23.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6410  -23.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6452  -22.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9322  -21.8116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3541  -23.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9198  -24.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4938  -23.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5021  -21.8045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9363  -20.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8566  -22.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5402  -24.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1787  -22.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7495  -24.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3934  -22.1066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.2623  -21.5344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.6535  -20.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  6  0  0  0
  1 12  1  6  0  0  0
  1  2  1  0  0  0  0
  8 13  1  6  0  0  0
  2  3  1  0  0  0  0
  7 14  1  1  0  0  0
  3  4  1  0  0  0  0
  6 15  1  1  0  0  0
  4  5  1  0  0  0  0
 11 16  1  1  0  0  0
  5  1  1  0  0  0  0
  1 17  1  1  0  0  0
  6  7  1  0  0  0  0
  3 18  1  1  0  0  0
  7  8  1  0  0  0  0
  4 19  1  6  0  0  0
  8  9  1  0  0  0  0
  2 20  1  6  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 17 22  1  0  0  0  0
 11  6  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <ID>
CHEBI:32159

> <NAME>
sucralose

> <DEFINITION>
A disaccharide derivative consisting of 4-chloro-4-deoxy-α-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-β-D-fructofuranose units linked by a glycosidic bond.

> <STAR>
3

> <SYNONYM>
Trichlorosucrose

> <IUPAC_NAME>
1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside

> <FORMULA>
C12H19Cl3O8

> <MASS>
397.63300

> <MONOISOTOPIC_MASS>
396.01455

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <INCHI>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHIKEY>
BAQAVOSOZGMPRM-QBMZZYIRSA-N

> <CAS_REGISTRY_NUMBER>
56038-13-2

> <REAXYS_REGISTRY_NUMBER>
3654410

> <CHEMIDPLUS>
56038-13-2

> <KEGG_COMPOUND_ACCESSION>
C12285

> <WIKIPEDIA_ACCESSION>
Sucralose

> <PUBMED_CITATION>
24687789; 25236212

$$$$