Summary

IMPPAT Phytochemical identifier: IMPHY011427

Phytochemical name: Benzeneacetonitrile, alpha-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-

Synonymous chemical names:
vicianin

External chemical identifiers:
CID:6451290

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Chemical structure information

SMILES:
N#C[C@@H](c1ccccc1)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1

InChIKey:
YYYCJNDALLBNEG-YQCIQBACSA-N

DeepSMILES:
N#C[C@@H]cccccc6))))))O[C@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[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(COC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(COC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCCC3)C2)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, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 1.409

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Chemical structure download