Summary

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

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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

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Synonymous chemical names:
amygdalin

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

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Chemical structure download