Marvin  02060713222D          

 12 12  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  0  0  0  0
  3  1  1  0  0  0  0
  9  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  2  1  1  0  0  0
  3  4  1  6  0  0  0
  5 11  1  1  0  0  0
  6  7  1  1  0  0  0
 10  8  1  6  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:15903

> <NAME>
beta-D-glucose

> <DEFINITION>
D-Glucopyranose with β configuration at the anomeric centre.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41140; CHEBI:12373; CHEBI:22795; CHEBI:10397

> <SYNONYM>
WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/; D-gluco-Hexose; beta-D-glucose; BETA-D-GLUCOSE; beta-D-Glucose

> <IUPAC_NAME>
beta-D-glucopyranose

> <FORMULA>
C6H12O6

> <MASS>
180.15588

> <MONOISOTOPIC_MASS>
180.06339

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1

> <INCHIKEY>
WQZGKKKJIJFFOK-VFUOTHLCSA-N

> <CAS_REGISTRY_NUMBER>
492-61-5

> <GMELIN_REGISTRY_NUMBER>
648637

> <REAXYS_REGISTRY_NUMBER>
1281607

> <CHEMIDPLUS>
492-61-5

> <DRUGBANK_ACCESSION>
DB02379

> <KEGG_COMPOUND_ACCESSION>
C00221

> <NIST_CHEMISTRY_WEBBOOK>
492-61-5

> <PDBECHEM_ACCESSION>
BGC

> <PUBMED_CITATION>
19443021; 25568069; 31537530; 32568414

$$$$