Summary

IMPPAT Phytochemical identifier: IMPHY003242

Phytochemical name: Amygdaloside

Synonymous chemical names:
amygdalin

External chemical identifiers:
CID:34751, ChEMBL:CHEMBL515712, ChEBI:27613, SureChEMBL:SCHEMBL131407, MolPort-002-911-378

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

InChIKey:
XUCIJNAGGSZNQT-SWRVSKMJSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCcccccc6))))))C#N))))[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

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Cyanogenic glycosides

NP-Likeness score: 1.212

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Chemical structure download