Molecule

3-Hydroxy-3-methylbutanoic acid; Nitrile, O-[3,4,5-trihydroxybenzoyl-(→6)-β-D-glucopyranoside]

AlkaPlorer ID: AK301444

Synonym: Supinanitriloside E

IUPAC Name: [6-(1-cyano-2-methylpropan-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structure

SMILES: CC(C)(CC#N)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI: InChI=1S/C18H23NO10/c1-18(2,3-4-19)29-17-15(25)14(24)13(23)11(28-17)7-27-16(26)8-5-9(20)12(22)10(21)6-8/h5-6,11,13-15,17,20-25H,3,7H2,1-2H3

InChIKey: MYSVOCSUKUWQBN-UHFFFAOYSA-N

Reference

Supinaionosides A and B: Megastigmane Glucosides and Supinanitrilosides A-F: Hydroxynitrile Glucosides from the Whole Plants of Euphorbia supina RAFINESQUE

PubChem CID: 74950339

LOTUS: LTS0036879

COCONUT: CNP0164415.1

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Euphorbia supina	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 413.3790000000001

TPSA？: 189.93

MolLogP？: -0.5233199999999999

Number of H-Donors: 6

Number of H-Acceptors: 11

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi