Summary

IMPPAT Phytochemical identifier: IMPHY011294

Phytochemical name: beta-Lactose

Synonymous chemical names:
lactose

External chemical identifiers:
CID:6134, ChEMBL:CHEMBL417016, ChEBI:36218, ZINC:ZINC000004095761, FDASRS:13Q3A43E0S, SureChEMBL:SCHEMBL782, MolPort-006-110-166

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O

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

DeepSMILES:
OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O

Functional groups:
CO, CO[C@@H](C)OC, CO[C@H](C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides, Polysaccharides

NP-Likeness score: 2.415

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Chemical structure download