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(S)-prunasin

AlkaPlorer ID: AK010998

Synonym: '(2R)-Prunasin', 'L-prunasin', '(S)-Mandelonitrile beta-D-glucoside', 'Prunasin', '(S)-mandelonitrile beta-D-glucoside', '(-)-(2R)-Prunasin', '(S)-Prunasin', '(2S)-Sambunigrin', 'Sambunigrin', '(-)-Prunasin'

IUPAC Name: 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

Structure

SMILES: N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1

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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

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InChIKey: ZKSZEJFBGODIJW-MXNNCRBYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 295.291

TPSA？: 123.17000000000002

MolLogP？: -0.9322200000000004

Number of H-Donors: 4

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015579 N#CC(O)c1ccccc1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 enzymemap_38148
AKRT015591 N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#CC(O)c1ccccc1 enzymemap_60791
AKRT015592 N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O enzymemap_60791