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| 1mg |
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| ln Vitro |
It is well documented that sulfur-fumigation may induce chemical transformation of Paeoniae Radix Alba. However, the influence of sulfur-fumigated Paeoniae Radix Alba on the chemical constituents of traditional Chinese medicinal formulae has never been reported and confirmed. In the present study, a new strategy was proposed to rapidly reveal the difference of chemical constituents between Si Wu Tang containing sun-dried and sulfur-fumigated Paeoniae Radix Alba by ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry in both negative and positive ion modes combined with principal component analysis and T-test statistical analysis. A total of sixty-six components were identified in both Si Wu Tang containing sun-dried Paeoniae Radix Alba samples and Si Wu Tang containing sulfur-fumigated Paeoniae Radix Alba samples by using target compound analysis. Additionally, forty-seven marker compounds that differentiate Si Wu Tang containing sulfur-fumigated Paeoniae Radix Alba from Si Wu Tang containing sun-dried Paeoniae Radix Alba were found and identified, in which eleven were sulfites that were generated in Si Wu Tang containing sulfur-fumigated Paeoniae Radix Alba, and others were derived from the decomposition of ester compounds and glycosides in all four medicinal herbs of Si Wu Tang due to the existence of sulfinic acid and sulfuric acid when sulfur-fumigated Paeoniae Radix Alba was used. The structures of marker compounds were identified by accurate mass (error) and purity score (obtained by matching a MS/MS pattern from the library to an experimental MS/MS spectrum, based on the relative intensity of the precursor and products). It was proved that the established method could be successfully applied to discriminate Si Wu Tang containing sun-dried and sulfur-fumigated Paeoniae Radix Alba. Meanwhile, the results revealed that sulfur-fumigated Paeoniae Radix Alba could affect the chemical constituents of the other three medicinal herbs in Si Wu Tang in addition to its own chemical transformation, which might alter bioactivities and pharmacokinetics of Si Wu Tang [1].
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| References |
| Molecular Formula |
C23H28O13S
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| Molecular Weight |
544.53
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| Exact Mass |
544.12506212
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| CAS # |
1146967-98-7
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| Appearance |
White to off-white solid
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| Density |
1.76±0.1 g/cm3(Predicted)
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| Boiling Point |
765.5±70.0 °C(Predicted)
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| SMILES |
CC12CC3(OS(O)=O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O |TLB:9:11:23:3.2.1,THB:12:11:23:3.2.1|
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| InChi Key |
VOLJTHZHUMLHDS-HEQFYZJVSA-N
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| InChi Code |
InChI=1S/C23H28O13S/c1-20-9-22(36-37(29)30)13-7-23(20,33-18-16(27)15(26)14(25)12(8-24)32-18)21(13,19(34-20)35-22)10-31-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1
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| Chemical Name |
[(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
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| Synonyms |
Paeoniflorin sulfite
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 100 mg/mL (183.64 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.59 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.59 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.8364 mL | 9.1822 mL | 18.3645 mL | |
| 5 mM | 0.3673 mL | 1.8364 mL | 3.6729 mL | |
| 10 mM | 0.1836 mL | 0.9182 mL | 1.8364 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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