| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| Other Sizes |
| Targets |
Monomethyl fumarate D3 targets the same GPR109A receptor as Monomethyl fumarate. GPR109A (also known as HM74A) is a G protein-coupled receptor that mediates the anti-inflammatory effects of nicotinic acid and related compounds. Activation of GPR109A by Monomethyl fumarate leads to anti-inflammatory effects. The deuterium labeling does not significantly alter receptor binding affinity or selectivity, but provides a mass shift that allows differentiation from the unlabeled compound in analytical assays.
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| ln Vitro |
In vitro studies with Monomethyl fumarate D3 primarily focus on its use as an analytical internal standard rather than its pharmacological activity. The compound is used in LC-MS/MS methods for the quantification of Monomethyl fumarate and Dimethyl fumarate in biological matrices. The deuterium labeling provides a mass shift that allows differentiation from the unlabeled compound, enabling accurate quantification. The compound's in vitro activity at GPR109A is expected to be similar to that of unlabeled Monomethyl fumarate.
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| ln Vivo |
In vivo studies using Monomethyl fumarate D3 are primarily pharmacokinetic, where the compound serves as an internal standard for the quantification of Monomethyl fumarate in biological samples. Monomethyl fumarate is the primary metabolite of Dimethyl fumarate, a drug used for the treatment of multiple sclerosis and psoriasis. The deuterium-labeled compound can be used in bioequivalence studies and method validation for regulatory submissions. Its in vivo pharmacological effects are expected to be similar to those of Monomethyl fumarate.
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| Enzyme Assay |
In vitro enzyme/receptor binding (non-cell) assays for Monomethyl fumarate D3 are typically performed as part of analytical method validation rather than pharmacological characterization. The compound is used as an internal standard in LC-MS/MS assays for the quantification of Monomethyl fumarate. GPR109A binding assays can be performed using membrane preparations and radioligand binding, but the deuterated compound is primarily used for analytical purposes. The compound is dissolved in appropriate solvents and spiked into biological matrices at known concentrations. Calibration curves are generated by plotting the peak area ratio of Monomethyl fumarate to Monomethyl fumarate D3 against the concentration of Monomethyl fumarate.
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| Cell Assay |
For in vitro cell-based assays, Monomethyl fumarate D3 can be used in studies investigating Monomethyl fumarate's cellular effects. Cells expressing GPR109A are cultured in appropriate media and treated with the compound. Receptor activation is measured by quantifying cAMP levels (inhibition of forskolin-stimulated cAMP) using HTRF or ELISA-based cAMP assays. However, the compound's primary use is as an analytical internal standard. Cell viability is assessed by MTT or CCK-8 assays.
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| Animal Protocol |
In vivo animal studies with Monomethyl fumarate D3 are primarily pharmacokinetic. The compound is administered orally to rodents at doses determined from pharmacokinetic studies, and blood samples are collected at predetermined time points. Plasma concentrations of both labeled and unlabeled Monomethyl fumarate are analyzed by LC-MS/MS using Monomethyl fumarate D3 as the internal standard. For pharmacodynamic studies, the compound's effects on GPR109A-mediated pathways can be evaluated in appropriate animal models. The deuterium labeling may affect the compound's metabolic stability.
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| ADME/Pharmacokinetics |
Monomethyl fumarate D3 has a molecular weight of 133.12 g/mol and molecular formula C5H3D3O4. The compound is a deuterium-labeled analog of Monomethyl fumarate. Monomethyl fumarate is the primary metabolite of Dimethyl fumarate. Monomethyl fumarate is a GPR109A agonist. The compound is used in very small quantities as an analytical internal standard.
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| Toxicity/Toxicokinetics |
As a deuterium-labeled analogue of a drug metabolite, Monomethyl fumarate D3 is expected to have a similar toxicity profile to Monomethyl fumarate, though toxicity studies are typically not performed on the labeled compound due to its use as an analytical standard. Monomethyl fumarate is generally well-tolerated. The compound is used in very small quantities as an analytical internal standard and does not pose significant toxicity risks under normal handling.
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| References | |
| Additional Infomation |
Monomethyl fumarate D3 is a deuterium-labeled form of Monomethyl fumarate, which is the primary metabolite of Dimethyl fumarate. It has a molecular weight of 133.12 g/mol and molecular formula C5H3D3O4. The compound is a deuterium-labeled analog used as an internal standard for analytical method development and quantification. Monomethyl fumarate is a GPR109A agonist. Monomethyl fumarate D3 is not intended for therapeutic use and is for research and analytical use only.
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| Molecular Formula |
C5H6O4
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|---|---|
| Molecular Weight |
133.117227077484
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| Exact Mass |
133.045
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| CAS # |
1616345-41-5
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| Related CAS # |
Monomethyl fumarate;2756-87-8
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| PubChem CID |
50896236
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| Appearance |
White to off-white solid powder
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| LogP |
0.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
9
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| Complexity |
147
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(OC[2H])(=O)/C(/[2H])=C(\[2H])/C(O)=O
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| InChi Key |
NKHAVTQWNUWKEO-SMQGVBCRSA-N
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| InChi Code |
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+/i1D3
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| Chemical Name |
(E)-4-oxo-4-(trideuteriomethoxy)but-2-enoic acid
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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 |
| 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: ~50 mg/mL (~375.6 mM; with ultrasonication)
H2O: ~10 mg/mL (~75.1 mM; with ultrasonication and warming by heating to 60°C) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (18.78 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (18.78 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (18.78 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 DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.5120 mL | 37.5601 mL | 75.1202 mL | |
| 5 mM | 1.5024 mL | 7.5120 mL | 15.0240 mL | |
| 10 mM | 0.7512 mL | 3.7560 mL | 7.5120 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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