Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000337

Phytochemical name: Linamarin

Synonymous chemical names:
Linamarin, 2beta-d-glucopyranosyloxy-2-methylpropionitrile(linamarin), 2β-d-glucopyranosyloxy-2-methyl propionitrile (linamarin), linamarin

External chemical identifiers:
CID:CID_11128, ChEMBL:CHEMBL3039425, ChEBI:CHEBI:16441, ZINC:ZINC000003984017, FDASRS:H3V9RP3WLO, SureChEMBL:SCHEMBL42021, MolPort-003-665-717

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Chemical structure information

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

InChI:
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

InChIKey:
QLTCHMYAEJEXBT-ZEBDFXRSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC#N))C)C)))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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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-Likeness score: 1.713

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Chemical structure download