Amygdalin
precursor
Showing entry for Amygdalin
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
- 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
- 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
Structure for Amygdalin
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
External Links
No external links
Taxonomy as Food Phytochemical
- 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 from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available