Summary

IMPPAT Phytochemical identifier: IMPHY009592

Phytochemical name: Gentiobioside

Synonymous chemical names:
gentiobioside

External chemical identifiers:
CID:13093581

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Chemical structure information

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

InChI:
InChI=1S/C13H24O11/c1-21-12-10(19)9(18)7(16)5(24-12)3-22-13-11(20)8(17)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13-/m1/s1

InChIKey:
ZQPVHVKWCGZNDW-NVYKSAHZSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC))[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)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: 1.844

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Chemical structure download