[1]. Structure characterization and identification of steroidal saponins from the rhizomes of Anemarrhena asphodeloides by ultra performance liquid chromatography and hybrid quadrupole time-of-flight mass spectrometry. International Journal of Mass Spectrometry 341– 342 (2013) 7– 17.

Melongoside N is a steroidal saponin. Melongoside I has been reported in eggplant (Solanum melongena) and there is relevant data. 1. Source and structural category: Melongoside I is a steroidal saponin isolated from the rhizome of Anemarrhena asphodeloides Bunge, a traditional Chinese medicine, which is usually called "Zhi Mu" in clinical practice [1]. 2. Structural identification method based on UPLC-Q-TOF MS: The separation and structural characterization of Melongoside I were performed using ultra-high performance liquid chromatography (UPLC) combined with mixed quadrupole time-of-flight mass spectrometry (Q-TOF MS). For UPLC separation, a C18 reversed-phase column was used. The mobile phase system consisted of acetonitrile (phase A) and 0.1% (v/v) formic acid aqueous solution (phase B), with gradient elution conditions (gradient program: 0–10 min, 15%–35% A; 10–20 min, 35%–55% A; 20–25 min, 55%–95% A). Q-TOF MS is operated in positive ion electrospray ionization (ESI+) mode with a mass resolution of 10,000 and a mass range of m/z 100–1500. It can accurately determine the molecular weight and fragment ions, thereby performing structural analysis [1]
3. Core structural features: Mass spectrometry data confirm that the molecular formula of Officinalisinin I is C₄₅H₇₂O₂₁ (calculated molecular weight: 972.4668 Da; the observed [M+Na]⁺ ion is located at m/z 995.4682). Its chemical structure contains two key parts: (1) a spirostanol aglycone, which is a derivative of diosgenin (a typical steroid aglycone with a spiroacetal moiety); (2) a pentasaccharide chain linked to the C-3 hydroxyl group of the aglycone, consisting of 4 D-glucose units and 1 D-galactose unit. MS/MS fragmentation patterns further validated the sugar chain sequence: the successive loss of monosaccharide units produced characteristic fragment ions, such as m/z 833.4158 ([M+Na-Glc]⁺), m/z 671.3632 ([M+Na-2Glc]⁺) and m/z 509.3106 ([M+Na-3Glc]⁺), confirming the composition and linkage position of the sugar [1]
4. Significance of identification: Medicinal saponin I was identified as one of the main bioactive steroidal saponins in Anemarrhena asphodeloides. Its structural characterization enriches the chemical composition database of this herb, provides a scientific basis for the quality control of drug products derived from Anemarrhena asphodeloides (e.g., using Officinalisinin I as a potential marker compound), and lays the foundation for further research on the structure-activity relationship of this plant steroidal saponin [1]

C45H76O19

921.0736

920.498

57944-18-0

4483043

White to off-white solid powder

1.5±0.1 g/cm3

1033.6±65.0 °C at 760 mmHg

162-168 °C

578.9±34.3 °C

0.0±0.6 mmHg at 25°C

1.627

0.34

12

19

13

64

1560

0

SORUXVRKWOHYEO-UHFFFAOYSA-N

InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3

2-[4-[16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2934.99.9001

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

DMSO : ~100 mg/mL (~108.57 mM)

Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.

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Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)
*Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution.
Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline)
Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil)
Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals).

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Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)]
*Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.
Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline)
Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline)
Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline)
Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline
Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil)
Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline)

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Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium)
Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose
Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals).

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Oral Formulation 3: Dissolved in PEG400
Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose
Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose
Oral Formulation 6: Mixing with food powders

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Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.

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 (Please use freshly prepared in vivo formulations for optimal results.)