Marvin  07100610482D          

 23 24  0  0  1  0            999 V2000
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    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 C   0  0  2  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
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   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  6 10  1  6  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 10  1  1  0  0  0
 14 16  1  0  0  0  0
 14 19  1  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 21  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
> <ID>
CHEBI:36218

> <NAME>
beta-lactose

> <DEFINITION>
The β-anomer of lactose.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:35463; CHEBI:43665; CHEBI:10428; CHEBI:22846

> <SYNONYM>
WURCS=2.0/2,2,1/[a2122h-1b_1-5][a2112h-1b_1-5]/1-2/a4-b1; LACTOSE; Galbeta1-4Glcbeta; Galb1-4Glcb; beta-lactose; beta-Lactose; beta-D-Lactose; beta-D-Galp-(1->4)-beta-D-Glcp; beta-D-galactopyranosyl-(1->4)-beta-D-glucose; 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose

> <IUPAC_NAME>
beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose

> <FORMULA>
C12H22O11

> <MASS>
342.29648

> <MONOISOTOPIC_MASS>
342.11621

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1

> <INCHIKEY>
GUBGYTABKSRVRQ-DCSYEGIMSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
90841

> <CAS_REGISTRY_NUMBER>
5965-66-2

> <GMELIN_REGISTRY_NUMBER>
342369

> <REAXYS_REGISTRY_NUMBER>
90841

> <CHEMIDPLUS>
5965-66-2

> <KEGG_COMPOUND_ACCESSION>
C01970

> <METACYC_ACCESSION>
CPD-15971

> <NIST_CHEMISTRY_WEBBOOK>
5965-66-2

> <PDBECHEM_ACCESSION>
LAT

> <WIKIPEDIA_ACCESSION>
Lactose

> <PUBMED_CITATION>
12985330; 14602193; 17755819; 19443021; 19895454; 25568069; 31537530; 32568414; 3754827; 5906151; 5967700

$$$$