Summary

IMPPAT Phytochemical identifier: IMPHY004334

Phytochemical name: Benzyl beta-d-glucopyranoside

Synonymous chemical names:
benzyl beta-d-glucopyranoside, benzyl-beta-d-glucoside, benzyl-β-d-glucoside

External chemical identifiers:
CID:188977, ChEMBL:CHEMBL2336738, ChEBI:141411, ZINC:ZINC000005736909, FDASRS:7ILL1IJM8R, SureChEMBL:SCHEMBL5026363, MolPort-001-740-520

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1

InChIKey:
GKHCBYYBLTXYEV-UJPOAAIJSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCcccccc6))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(COC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)CC1

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: Shikimates and Phenylpropanoids

NP-Likeness score: 1.615

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Chemical structure download