Summary

IMPPAT Phytochemical identifier: IMPHY011379

Phytochemical name: 6-O-beta-D-Galactopyranosyl-D-galactose

Synonymous chemical names:
melibiose

External chemical identifiers:
CID:11458, ChEBI:61827, ZINC:ZINC000004096703, SureChEMBL:SCHEMBL38974, MolPort-006-111-946

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

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

InChIKey:
DLRVVLDZNNYCBX-ZZFZYMBESA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)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: 2.199

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Chemical structure download