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Chemical structure of Gymnoside III

GC60892

Gymnoside III

Also known as bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

Gymnoside III is a glucosyloxybenzyl 2-isobutylmalate isolated from the tubers of Gymnadenia conopsea

ChemicalCAS899430-03-6MW930.9FormulaC42H58O23
CAS number
899430-03-6
Molecular weight
930.9
Formula
C42H58O23
InChIKey
MHVQDAOKYCPBQU-PCBDRJNGSA-N
Catalogue number
GC60892
Brand
GLPBIO
Computed properties PubChem CID 11571559 · XLogP -2.1 · TPSA 357 Ų · H-bond donors 11
XLogP
-2.1
TPSA
357 Ų
H-bond donors
11
H-bond acceptors
23
Rotatable bonds
22
Heavy atoms
65

SMILES CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O

Computed descriptors from PubChem (CID 11571559), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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