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Chemical structure of Echinocystic acid 28-O-β-D-glucoside

GC76398

Echinocystic acid 28-O-β-D-glucoside

Also known as [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Echinocystic acid 28-O-β-D-glucoside is a metabolite of Echinocystic acid by microbial oxidation and glucosidation

ChemicalCAS99633-30-4MW634.84FormulaC36H58O9
CAS number
99633-30-4
Molecular weight
634.84
Formula
C36H58O9
Solubility
DMSO： 200 mg/mL (315·04 mM; Need ultrasonic)
InChIKey
VUBCDVLKKVVOTB-VDFKFUOKSA-N
Catalogue number
GC76398
Brand
GLPBIO
Computed properties PubChem CID 21633122 · XLogP 5.1 · TPSA 157 Ų · H-bond donors 6
XLogP
5.1
TPSA
157 Ų
H-bond donors
6
H-bond acceptors
9
Rotatable bonds
4
Heavy atoms
45

SMILES C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O

Computed descriptors from PubChem (CID 21633122), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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