2-Phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
PubChem CID: 576072
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| Compound Synonyms | Passiedulin, 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile, (S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside, (2R)-Prunasin, (R)-Prunasin, D-Prunasin, Compound NP-024171, CHEBI:174805, ZINC00403021, AKOS040737264, Prunasin, >=90% (LC/MS-ELSD), NS00018011, BENZENEACETONITRILE, A-(B-D-GLUCOPYRANOSYLOXY)- |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Description | Constituent of the leaves and stems of passion fruit (Passiflora edulis). (S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C14H17NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKSZEJFBGODIJW-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside |
| Compound Name | 2-Phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.106 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 295.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 295.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1709327714285713 |
| Inchi | InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2 |
| Smiles | C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients