Molecule

2-(Hydroxymethyl)butanoic acid; (ξ)-form, Nitrile, O-[3,4,5-trihydroxybenzoyl-(→6)-β-D-glucopyranoside]

AlkaPlorer ID: AK301437

Synonym: Supinanitriloside B

IUPAC Name: [6-(2-cyanobutoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structure

SMILES: CCC(C#N)COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI: InChI=1S/C18H23NO10/c1-2-8(5-19)6-28-18-16(25)15(24)14(23)12(29-18)7-27-17(26)9-3-10(20)13(22)11(21)4-9/h3-4,8,12,14-16,18,20-25H,2,6-7H2,1H3

InChIKey: QQCPAPQLZRXCKK-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: 74950338

LOTUS: LTS0220782

COCONUT: CNP0121572.1

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？: -0.6658200000000001

Number of H-Donors: 6

Number of H-Acceptors: 11

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi