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Chemical structure of Paeoniflorin sulfite

GC61166

Paeoniflorin sulfite

Also known as [(1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfinooxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

Paeoniflorin, a main component of Paeoniae Radix Alba, could be transformed into Paeoniflorin sulfite during sulfur-fumigation of Paeoniae Radix Alba

ChemicalCAS1146967-98-7MW544.53FormulaC23H28O13S
CAS number
1146967-98-7
Molecular weight
544.53
Formula
C23H28O13S
Solubility
DMSO ： 100 mg/mL (183·64 mM; Need ultrasonic)
InChIKey
VOLJTHZHUMLHDS-HEQFYZJVSA-N
Catalogue number
GC61166
Brand
GLPBIO
Computed properties PubChem CID 162642241 · XLogP -0.7 · TPSA 210 Ų · H-bond donors 5
XLogP
-0.7
TPSA
210 Ų
H-bond donors
5
H-bond acceptors
14
Rotatable bonds
9
Heavy atoms
37

SMILES C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OS(=O)O

Computed descriptors from PubChem (CID 162642241), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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