Identification

PhytoHub ID
PHUB001449
Name
Amygdalin
Systematic Name
Not Available
Synonyms
  • Amygdaloside
  • Glucoprunasin
  • Mandelonitrile gentiobioside
CAS Number
Not Available
Average Mass
457.432
Monoisotopic Mass
457.158410693
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[[email protected]]1([H])O[[email protected]]([H])(CO[[email protected]]2([H])O[[email protected]]([H])(CO)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]2([H])O)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]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
43.18380001262791
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083422322401
pKa (strongest acidic)
11.908818353210288
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Cyanogenic glycosides
Alternative Parent Names
["Acetals", "Benzene and substituted derivatives", "Disaccharides", "Hydrocarbon derivatives", "Nitriles", "O-glycosyl compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
["cyanogenic glycoside", "disaccharide derivative", "gentiobioside"]
Substituent Names
["Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonitrile", "Cyanogenic glycoside", "Disaccharide", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Nitrile", "O-glycosyl compound", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol"]

Spectra

No spectra information available

Food Sources

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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