Prulaurasin
PubChem CID: 120639
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| Compound Synonyms | Prulaurasin, Mandelonitrile glucoside, 138-53-4, D,L-Mandelonitrile-beta-D-glucoside, mandelonitrile beta-D-glucopyranoside, alpha-(beta-D-Glucopyranosyloxy)benzeneacetonitrile, (DL)-Prunasin, UNII-4J1L0618WK, 4J1L0618WK, 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile, mandelonitrile beta-D-glucoside, (beta-D-glucopyranosyloxy)(phenyl)acetonitrile, MANDELONITRILE GLUCOSIDE [MI], Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-, MANDELONITRILE GLUCOSIDE DL-FORM, MANDELONITRILE GLUCOSIDE [WHO-DD], MANDELONITRILE GLUCOSIDE DL-FORM [MI], MANDELONITRILE .BETA.-D-GLUCOPYRANOSIDE, alpha-(beta-D-Glucopyranosyloxy)-Benzeneacetonitrile, Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)- (9CI), BENZENEACETONITRILE, .ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-, Prunasin, (R)-isomer, 2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile, CHEBI:25150, 2-phenyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyacetonitrile, 2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)acetonitrile, alpha-Cyanobenzyl beta-D-glucopyranoside, Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-(9CI), Mandelonitrile b-D-glucoside, Mandelonitrile I2-D-glucoside, SCHEMBL440675, MEGxp0_000351, ACon1_000529, D,L-Mandelonitrile-b-D-glucoside, Mandelonitrile b-D-glucopyranoside, DTXSID801020158, D,L-Mandelonitrile-I2-D-glucoside, Mandelonitrile I2-D-glucopyranoside, AKOS040752923, NCGC00168992-01, NCGC00168992-02, a-(b-D-Glucopyranosyloxy)benzeneacetonitrile, .ALPHA.-CYANOBENZYL .BETA.-D-GLUCOPYRANOSIDE, BRD-A06421966-001-01-9, Q27893921 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Description | Isolated from cherry laurel leaves (Prunus laurocerasus) and other plants. Prulaurasin is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Prediction Hob | 0.0 |
| Class | Carbohydrates and carbohydrate conjugates |
| Xlogp | -0.7 |
| Superclass | Organooxygen compounds |
| Subclass | Glycosyl compounds |
| Molecular Formula | C14H17NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKSZEJFBGODIJW-MXNNCRBYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.23 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | -0.16 |
| Synonyms | (beta-D-Glucopyranosyloxy)(phenyl)acetonitrile, (DL)-Prunasin, a-(b-D-Glucopyranosyloxy)benzeneacetonitrile, alpha-(beta-D-Glucopyranosyloxy)-benzeneacetonitrile, alpha-(beta-D-Glucopyranosyloxy)benzeneacetonitrile, Benzeneacetonitrile, alpha-(beta-d-glucopyranosyloxy)-, D,L-Mandelonitrile-b-D-glucoside, D,L-Mandelonitrile-beta-D-glucoside, D,L-Mandelonitrile-β-D-glucoside, Mandelonitrile b-D-glucopyranoside, Mandelonitrile b-D-glucoside, Mandelonitrile beta-D-glucopyranoside, Mandelonitrile beta-D-glucoside, Mandelonitrile glucoside, Mandelonitrile β-D-glucopyranoside, Mandelonitrile β-D-glucoside, Prulaurasin, α-(β-D-glucopyranosyloxy)benzeneacetonitrile, Α-(β-D-glucopyranosyloxy)benzeneacetonitrile, (R)-Prunasin, Mandelonitrile-beta-glucoside, Prunasin, Prunasin, (R)-isomer, Prunasine |
| Substituent Name | Cyanogenic glycoside, O-glycosyl compound, Benzylether, Benzyl-cyanide, Benzenoid, Oxane, Monosaccharide, Monocyclic benzene moiety, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Nitrile, Carbonitrile, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organonitrogen compound, Alcohol, Aromatic heteromonocyclic compound |
| Compound Name | Prulaurasin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.106 |
| Formal Charge | 0.0 |
| 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 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| 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/t9?,10-,11-,12+,13-,14-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyanogenic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all