Neoamygdalin

(2S)-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

Also Known As: Neoamygdalin|amygdalin|L-Amylgdalin|L-AMYGDALIN|(S)-Amylgdalin|amygdalin epimer|(S)-Amygdalin|Neoamygdalin;L-Amygdalin|NCGC00385265-01|(S)-2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile|Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (S)-|(2S)-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|Benzeneacetonitrile, alpha-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-, (alphaS)-|(2S)-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile|(S)-2-Phenyl-2-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]acetonitrile|(S)-alpha-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]benzeneacetonitrile|[(alphaS)-alpha-Cyanobenzyl]6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside|Benzeneacetonitrile, |A-[(6-O-|A-D-glucopyranosyl-|A-D-glucopyranosyl)oxy]-, (|AS)-|(2S)-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|(2S)-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]OXY}METHYL)OXAN-2-YL]OXY}ACETONITRILE|NCGC00385265-01_C20H27NO11_(2S)-{[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}(phenyl)acetonitrile

Molecular Formula	C20H27NO11
Molecular Weight	457.15842 g/mol
LogP	-2.7
Topological Polar Surface Area	202.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	12
Rotatable Bonds	7
Exact Mass	457.15842
Monoisotopic Mass	457.15842
Heavy Atoms	32
Complexity	638.0

Chemical Identifiers

CAS Number	29883-16-7
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
InChIKey	XUCIJNAGGSZNQT-UUGBRMIUSA-N