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Chemical structure of Magnesium isoglycyrrhizinate hydrate

GC75553

Magnesium isoglycyrrhizinate hydrate

Also known as magnesium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;tetrahydrate

Magnesium isoglycyrrhizinate hydrate is the active component found in licorice plant (Glycyrrhiza glabra)

ChemicalCAS658701-67-8MW917.28FormulaC42H68MgO20
CAS number
658701-67-8
Molecular weight
917.28
Formula
C42H68MgO20
Solubility
H2O： 33·33 mg/mL (36·34 mM; adjust pH to 9 with NH3·H2O)
InChIKey
NZIKWFVGLMNGAH-PUBQWMFISA-L
Catalogue number
GC75553
Brand
GLPBIO
Computed properties PubChem CID 154572846 · TPSA 277 Ų · H-bond donors 10 · H-bond acceptors 20
TPSA
277 Ų
H-bond donors
10
H-bond acceptors
20
Rotatable bonds
5
Heavy atoms
63

SMILES C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.O.O.O.O.[Mg+2]

Computed descriptors from PubChem (CID 154572846), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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