Marvin  06030913092D          

 23 24  0  0  1  0            999 V2000
    9.2507   -5.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7658   -6.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -5.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5606   -6.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3307   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6632   -4.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1153   -4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -5.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5833   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958   -3.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8524   -3.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1379   -3.9540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1379   -4.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8524   -5.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5668   -3.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -3.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 13 12  1  6  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  6  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 16 22  1  1  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:17992

> <NAME>
sucrose

> <DEFINITION>
A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45795; CHEBI:9314; CHEBI:15128; CHEBI:26812

> <SYNONYM>
White sugar; table sugar; sucrose; SUCROSE; Sucrose; Sacharose; Saccharose; sacarosa; Cane sugar; beta-D-Fruf-(2<->1)-alpha-D-Glcp; 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside

> <IUPAC_NAME>
beta-D-fructofuranosyl alpha-D-glucopyranoside

> <FORMULA>
C12H22O11

> <MASS>
342.29650

> <MONOISOTOPIC_MASS>
342.11621

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHIKEY>
CZMRCDWAGMRECN-UGDNZRGBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
90825

> <CAS_REGISTRY_NUMBER>
57-50-1

> <GMELIN_REGISTRY_NUMBER>
97695

> <REAXYS_REGISTRY_NUMBER>
90825

> <CHEMIDPLUS>
57-50-1

> <DRUGBANK_ACCESSION>
DB02772

> <KEGG_COMPOUND_ACCESSION>
C00089

> <KEGG_DRUG_ACCESSION>
D06533

> <KEGG_GLYCAN_ACCESSION>
G00370

> <KNAPSACK_ACCESSION>
C00001151

> <METACYC_ACCESSION>
SUCROSE

> <NIST_CHEMISTRY_WEBBOOK>
57-50-1

> <PDBECHEM_ACCESSION>
SUC

> <WIKIPEDIA_ACCESSION>
Sucrose

> <PUBMED_CITATION>
11021636; 11093712; 11111003; 12065720; 12706980; 13508893; 15291457; 15660210; 15792978; 15845855; 16228482; 16304615; 16313996; 16525719; 16660545; 16663947; 16665852; 17233733; 17439666; 17597061; 18625236; 19199566; 19726178; 21703290; 21972845; 22085755; 22311778; 22404833; 22751876

$$$$