Summary

IMPPAT Phytochemical identifier: IMPHY004165

Phytochemical name: Sambunigrin

Synonymous chemical names:
sambunigrin

External chemical identifiers:
CID:91434, ChEBI:27761, ZINC:ZINC000004096365, FDASRS:9UZJ2ZO1HS

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1

InChIKey:
ZKSZEJFBGODIJW-YOVYLDAJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]cccccc6))))))C#N))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC#N, 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: Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Cyanogenic glycosides

NP-Likeness score: 1.334

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Chemical structure download