Molecule

(2S)-2-(3-hydroxyphenyl)-2-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrile

AlkaPlorer ID: AK438767

Synonym: None

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

Structure

SMILES: N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC(O)=C1

InChI: InChI=1S/C19H25NO11/c20-5-11(8-2-1-3-9(21)4-8)30-19-17(27)15(25)14(24)12(31-19)7-29-18-16(26)13(23)10(22)6-28-18/h1-4,10-19,21-27H,6-7H2/t10-,11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1

InChIKey: KVKFUQZWWCGWAN-JZUPCCSTSA-N

Reference

Structure elucidation of an acylated cyanogenic triglycoside, and further cyanogenic constituents from Xeranthemum cylindraceum

PubChem CID: 14630573

LOTUS: LTS0022904

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Xeranthemum cylindraceum	Xeranthemum	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 443.4050000000001

TPSA？: 202.32

MolLogP？: -2.7633199999999984

Number of H-Donors: 7

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi