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Molecule record

(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

C20H27NO11

457.43 g/mol

Loading structure

Molecular properties

Formula
C20H27NO11
Molar mass
457.43 g·mol−1
Exact mass
457.1584 Da
8
PubChem CID
656516

Functional groups

Alcohol
Alkane / alkyl carbon
Aromatic ring
Ether
Nitrile

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • ((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)(phenyl)acetonitrile
  • (-)-D-mandelonitrile beta-D-gentiobioside
  • (2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile
  • (R)-Amygdalin
  • (R)-Amygdaloside
  • (R)-Laenitrile
  • (R)-alpha-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)benzeneacetonitrile
  • 214UUQ9N0H
Show all 24 synonyms
  • 249-925-3
  • 29883-15-6
  • Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-
  • CHEBI:17019
  • CHEBI:27613
  • D(-)-Mandelonitrile-beta-D-gentiobioside
  • D-Amygdalin
  • D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside
  • DTXCID701326581
  • DTXSID00897159
  • Glucoprunasin
  • Mandelonitrile beta Gentiobioside
  • NSC-15780
  • NSC251222
  • RefChem:5553
  • amygdalin

Structure identifiers

Canonical SMILES
N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
Isomeric SMILES
C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)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+/m0/s1
InChIKey
XUCIJNAGGSZNQT-JHSLDZJXSA-N
PubChem CID
656516

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record