Identification

PhytoHub ID
PHUB001449
Name
Amygdalin
Synonyms
  • Amygdaloside
  • Glucoprunasin
  • Mandelonitrile gentiobioside
CAS Number
Not Available
Average Mass
457.4285
Monoisotopic Mass
457.158410711
Chemical Formula
C20H27NO11
IUPAC Name
amygdalin
InChI Key
XUCIJNAGGSZNQT-SWRVSKMJSA-N
InChI Identifier
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
SMILES
[H]C(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)(C#N)C1=CC=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.53e+01 g/l
LogS (ALOGPS)
-1.11
LogP (ALOGPS)
-1.29
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
202.31999999999996
Refractivity
102.50969999999998
Polarizability
43.19436336761109
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083422322401
pKa (strongest acidic)
11.909080174553063
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Taxonomy

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra

No spectra information available

Metabolism

No metabolism information available

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