Amygdalin

Amygdalin bmse000139 - Data bmst000300 - Theory

Amygdalin synonyms

Wikipedia:

Graphical representations:

amygdalin

View large 3D structure

Molecular Formula: C20H27NO11

Natural Isotopic Abundance Mass: 457.4284800000

Mono-Isotopic Molecular Masses:

  • C12N14: 457.158410715
  • C13N14: 477.225507471
  • C12N15: 458.155445608
  • C13N15: 478.2225423642

InChI string: 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

IUPAC: (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-acetonitrile

PubChem Compound (CID): 656516
KEGG Compound ID: C08325
CAS Registry number: 29883-15-6

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)