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| Targets |
Vanillylmandelic acid-d3 targets the catecholamine metabolic pathway as a labeled metabolite of epinephrine and norepinephrine. It is used to study the activity of enzymes involved in catecholamine degradation, such as monoamine oxidase (MAO) and catechol-O-methyltransferase (COMT). As a marker of neurotransmitter metabolism, it is associated with neuroendocrine tumors such as pheochromocytoma and neuroblastoma.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
In vitro, vanillylmandelic acid-d3 is used as an internal standard in LC-MS/MS assays for the accurate quantification of vanillylmandelic acid in biological samples. Its deuterium labeling provides a distinct mass shift that enables precise measurement of endogenous VMA levels. The compound is also used in metabolic pathway analysis to study catecholamine turnover. |
| ln Vivo |
In vivo, vanillylmandelic acid-d3 is used as a tracer in metabolic studies to track catecholamine metabolism and excretion. The labeled compound can be administered to study the pharmacokinetics and metabolic fate of catecholamines. As a marker of neurotransmitter metabolism disorders, its levels in urine are measured to assess neuroendocrine function and to diagnose conditions such as pheochromocytoma and neuroblastoma.
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| Enzyme Assay |
In vitro enzyme assays using vanillylmandelic acid-d3 typically involve LC-MS/MS analysis with the labeled compound serving as an internal standard. The assay measures the activity of enzymes involved in catecholamine metabolism, such as MAO and COMT. The labeled standard is spiked into samples containing biological matrices, and the ratio of labeled to unlabeled VMA is used to quantify metabolite levels and enzyme activity.
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| Cell Assay |
In vitro cell experiments with vanillylmandelic acid-d3 involve culturing neuronal or other relevant cell lines and treating them to study catecholamine metabolism. The labeled metabolite is extracted from cell lysates or culture media and analyzed by LC-MS/MS. The deuterated form allows for the precise tracking of catecholamine degradation pathways and the effects of various drugs or genetic manipulations on these pathways.
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| Animal Protocol |
In vivo animal experiments using vanillylmandelic acid-d3 involve administering the labeled compound to animal models to study catecholamine metabolism and excretion. Blood, urine, or tissue samples are collected at various time points and analyzed by LC-MS/MS to quantify the labeled metabolite. This approach is used to study the pharmacokinetics of catecholamine metabolism and the effects of pharmacological interventions on neuroendocrine function.
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| ADME/Pharmacokinetics |
As a stable isotope-labeled compound, vanillylmandelic acid-d3 exhibits pharmacokinetic properties similar to its unlabeled counterpart, but with the advantage of being distinguishable by mass spectrometry. It is used as an internal standard to correct for matrix effects and to ensure accurate quantification in LC-MS/MS assays. The compound is soluble in appropriate solvents for analytical applications.
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| Toxicity/Toxicokinetics |
Toxicological data for vanillylmandelic acid-d3 are limited, as the compound is used primarily as an analytical standard in research settings. Vanillylmandelic acid is a natural metabolite of catecholamines and is generally considered to have low toxicity. The deuterated form is expected to have a similar safety profile. The compound is not intended for therapeutic use.
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| References |
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| Additional Infomation |
Vanillylmandelic acid-d3 is a research-use-only compound with no approved therapeutic indications or clinical trials. Its primary application is as an internal standard in analytical chemistry for the quantification of vanillylmandelic acid in biological samples, which is important for diagnosing neuroendocrine tumors and neurotransmitter metabolism disorders. The deuterium labeling enables accurate and precise measurements in complex matrices.
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| Molecular Formula |
C9H7D3O5
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|---|---|
| Molecular Weight |
201.19
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| Exact Mass |
201.072
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| CAS # |
74495-70-8
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| Related CAS # |
Vanillylmandelic acid;55-10-7
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| PubChem CID |
12358656
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| Appearance |
Light brown to brown solid powder
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| Density |
1.463g/cm3
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| Boiling Point |
421.328ºC at 760 mmHg
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| Melting Point |
127-129ºC
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| Flash Point |
173.698ºC
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| Index of Refraction |
1.606
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| LogP |
0.518
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
14
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| Complexity |
205
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C([2H])([2H])OC1=C(C=CC(=C1)C(C(=O)O)O)O
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| InChi Key |
CGQCWMIAEPEHNQ-FIBGUPNXSA-N
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| InChi Code |
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/i1D3
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| Chemical Name |
2-hydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic 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: 125 mg/mL (621.30 mM)
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| Solubility (In Vivo) |
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.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *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). View More
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)] Oral Formulations
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). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.9704 mL | 24.8521 mL | 49.7043 mL | |
| 5 mM | 0.9941 mL | 4.9704 mL | 9.9409 mL | |
| 10 mM | 0.4970 mL | 2.4852 mL | 4.9704 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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