Isoligustroside

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Basic information

CAS: 108789-18-0
Standard SMILES: C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OC
InChIKey: UFOVAZLPOLBVGA-MVVLSVRYSA-N
Molecular formula: C25H32O12
Average molar mass: 524.5 g/mol
Monoisotopic mass: 524.18937645

Overview

Isoligustroside has been reported in Fraxinus formosana, Fraxinus malacophylla, and other organisms with data available.

Names & identifiers

Preferred name: Isoligustroside
IUPAC: 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Names & synonyms

Isoligustroside108789-18-02-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate2H-Pyran-4-acetic acid, 3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-((2-(4-hydroxyphenyl)ethoxy)carbonyl)-, methyl ester, (2S-(2alpha,3E,4beta))-2-(4-Hydroxyphenyl)ethyl (2S,3E,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid2-(4-Hydroxyphenyl)ethyl (2S,3E,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4H-pyran-3-carboxylateRefChem:149486

Database identifiers

CAS: 108789-18-0
PubChem CID: 6442863
Nikkaji: J510.899C

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 181 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 12
Rotatable bonds: 11
Heavy atoms: 37
Formal charge: 0
Complexity: 834

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Compound notes

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