Marvin  07100610472D          

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  1  3  1  0  0  0  0
  1  7  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
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  5 11  1  1  0  0  0
  6 10  1  6  0  0  0
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 22 23  1  0  0  0  0
M  END
> <ID>
CHEBI:36219

> <NAME>
alpha-lactose

> <DEFINITION>
The α-anomer of lactose.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:35461; CHEBI:43627; CHEBI:6353

> <SYNONYM>
WURCS=2.0/2,2,1/[a2122h-1a_1-5][a2112h-1b_1-5]/1-2/a4-b1; Milk sugar; LACTOSE; Lactose; beta-D-Galp-(1->4)-alpha-D-Glcp; Anhydrous lactose; alpha-lactose; alpha-Lactose; 4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose; 1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose

> <IUPAC_NAME>
beta-D-galactopyranosyl-(1->4)-alpha-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-XLOQQCSPSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
90842

> <CAS_REGISTRY_NUMBER>
14641-93-1

> <REAXYS_REGISTRY_NUMBER>
90842

> <CHEMIDPLUS>
14641-93-1

> <DRUGBANK_ACCESSION>
DB04465

> <METACYC_ACCESSION>
LACTOSE

> <PDBECHEM_ACCESSION>
LBT

> <PUBMED_CITATION>
2432147

$$$$