Amygdalin
precursor
Showing entry for Amygdalin
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
External Links
No external links
Taxonomy
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Almond | Nuts | Publications | Show | |
| apple seeds | Fruit, Pomes | Publications | Show | |
| Apricot kernel | Fruit, Drupes | Publications | Show | |
| Cherry pit | Fruit, Drupes | Publications | Show | |
| Peach pit | Fruit, Drupes | Publications | Show | |
| Plum kernel | Fruit, Drupes | Publications | Show |
Metabolism
No metabolism information available
Amygdalin