Molecule

2-[(1Z,2R,3R,4R,6S)-2,4-dihydroxy-3,6-bis({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile

AlkaPlorer ID: AK129630

Synonym: None

IUPAC Name: (2Z)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

Structure

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

InChI: InChI=1S/C20H31NO14/c21-2-1-6-8(32-19-16(30)14(28)12(26)9(4-22)33-19)3-7(24)18(11(6)25)35-20-17(31)15(29)13(27)10(5-23)34-20/h1,7-20,22-31H,3-5H2/b6-1+/t7-,8+,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-,20-/m1/s1

InChIKey: DMPTXOBZQYLBEX-QVEKQXLDSA-N

Reference

Identification of 4,5-Didemethyl-4-<i>O</i>-α-<scp>d</scp>-glucopyranosylsimmondsin and Pinitol α-<scp>d</scp>-Galactosides in Jojoba Seed Meal (<i>Simmondsia chinensis</i>)

PubChem CID: 162929221

LOTUS: LTS0040779

SuperNatural Ⅲ: SN0069790-01

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Simmondsia chinensis	Simmondsia	Simmondsiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 509.4610000000002

TPSA？: 263.00999999999993

MolLogP？: -6.06791999999999

Number of H-Donors: 10

Number of H-Acceptors: 15

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi