Ketcher 04092109532D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    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
   -1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  7  1  0     0  0
  2  4  1  0     0  0
  2  8  1  6     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  4  9  1  1     0  0
  5  6  1  0     0  0
  5 11  1  1     0  0
  6 10  1  6     0  0
 12 11  1  0     0  0
 13 14  1  0     0  0
 13 15  1  0     0  0
 13 10  1  1     0  0
 14 16  1  0     0  0
 14 19  1  6     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 16 20  1  1     0  0
 17 18  1  0     0  0
 17 22  1  1     0  0
 18 21  1  1     0  0
 22 23  1  0     0  0
M  END
> <ID>
CHEBI:17716

> <NAME>
lactose

> <DEFINITION>
A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a β-1→4 glycosidic linkage. The glucose fragment can be in either the α- or β-pyranose form, whereas the galactose fragment can only have the β-pyranose form.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:27755; CHEBI:22760; CHEBI:14497; CHEBI:10296; CHEBI:22460; CHEBI:25005; CHEBI:613009; CHEBI:10380; CHEBI:27968; CHEBI:28577

> <SYNONYM>
WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1b_1-5]/1-2/a4-b1; milk sugar; Milk sugar; Milchzucker; Laktose; Laktobiose; lactose; lactobiose; Lac; Galbeta1-4Glc; D-lactose; beta-Gal1,4-Glc; beta-D-Galp-(1->4)-D-Glcp; beta-D-Gal-(1->4)-D-Glc; beta-D-Gal-(1->4)-D-Glc; 4-O-beta-D-galactopyranosyl-D-glucose; 4-(beta-D-galactosido)-D-glucose; 1-beta-D-Galactopyranosyl-4-D-glucopyranose; (Gal)1 (Glc)1; (+)-lactose

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

> <FORMULA>
C12H22O11

> <MASS>
342.297

> <MONOISOTOPIC_MASS>
342.11621

> <CHARGE>
0

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

> <BEILSTEIN_REGISTRY_NUMBER>
1292745

> <CAS_REGISTRY_NUMBER>
63-42-3

> <GMELIN_REGISTRY_NUMBER>
882872

> <REAXYS_REGISTRY_NUMBER>
1292745

> <CHEMIDPLUS>
63-42-3

> <KEGG_COMPOUND_ACCESSION>
C00243

> <KEGG_DRUG_ACCESSION>
D00046

> <KEGG_GLYCAN_ACCESSION>
G10504

> <KNAPSACK_ACCESSION>
C00001136

> <NIST_CHEMISTRY_WEBBOOK>
63-42-3

> <PUBMED_CITATION>
1292745; 17329833; 18300214; 19846069; 19913595; 20094999; 20503067; 20699559; 20873837; 20961532; 21403918; 2432147; 2456994; 28690131; 28807538; 6194884; 7574700; 19053747

$$$$