2-(3-Hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
PubChem CID: 4479458
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Description | Zierin is a member of the class of compounds known as cyanogenic glycosides. Cyanogenic glycosides are glycosides in which the aglycone moiety contains a cyanide group. Zierin is soluble (in water) and a very weakly acidic compound (based on its pKa). Zierin can be found in black elderberry, which makes zierin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -0.9 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C14H17NO7 |
| Inchi Key | KCVXNPDAHDGXFD-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Zierin, 2-Hydroxy-2-(3-hydroxyphenyl)acetic acid, (R)-form, Nitrile, 2-O-b-D-glucopyranoside, Holocalin |
| Compound Name | 2-(3-Hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Kingdom | Organic compounds |
| Exact Mass | 311.101 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 311.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 311.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2 |
| Smiles | C1=CC(=CC(=C1)O)C(C#N)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyanogenic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all