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| 1mg |
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| Other Sizes |
| Targets |
DL-β-Hydroxybutyryl coenzyme A lithium targets enzymes involved in fatty acid metabolism and ketone body metabolism. As a substrate, it is used by enzymes such as short-chain-CoA synthetase and HSD17B4. The compound is an intermediate in butyrate fermentation and the metabolism of lysine and tryptophan. Its role as a metabolic intermediate makes it a valuable tool for studying metabolic pathways and enzyme kinetics. The compound's lithium salt form improves its solubility and stability.
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| ln Vitro |
As an intermediate metabolite, DL-β-hydroxybutyryl-coenzyme A lithium (β-hydroxybutyryl-CoA) can be produced via the mitochondrial pathway, and its accumulation occurs in cancer cells due to impaired mitochondrial function. Fatty acid β-oxidation can simultaneously result in the production of DL-β-hydroxybutyryl-coenzyme A lithium. Fasting and starvation will hasten this oxidation and its accumulation, which will result in diseases brought on by specific metabolic adaptations [1]. In the type 1 mouse model of diabetes mellitus (T1DM) induced by streptozotocin (STZ), lithium (β-hydroxybutyryl-CoA) serves as a cofactor for lysine β-hydroxybutyrylation (Kbhb) due to elevated histone Kbhb levels [2].
In vitro, DL-β-Hydroxybutyryl coenzyme A lithium is used as a substrate in enzymatic assays. It has been used as a substrate in HSD17B4 protein enzymatic assays and to determine the specificity and kinetics of Hc-DHS-28 and its mutation proteins. The compound is an intermediate in butyrate fermentation and the metabolism of lysine and tryptophan. Its use as a substrate allows for the study of enzyme activity and metabolic pathways. |
| ln Vivo |
DL-β-Hydroxybutyryl coenzyme A lithium is not used as a therapeutic agent but as a research tool for studying metabolism. Its in vivo role is as a metabolic intermediate in butyrate fermentation and amino acid metabolism. The compound is used in biochemical research to study enzyme activity and metabolic pathways. It is not administered to animals for therapeutic purposes but is used in the preparation of solutions for biological experiments.
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| Enzyme Assay |
In vitro enzyme assays for DL-β-Hydroxybutyryl coenzyme A lithium typically involve measuring the activity of enzymes that use β-hydroxybutyryl-CoA as a substrate. The compound is dissolved in water or buffer and added to reaction mixtures containing the enzyme of interest (e.g., HSD17B4). The reaction products are measured using spectrophotometric, chromatographic, or mass spectrometric methods. The compound is typically used at concentrations of 1-100 µM. The assay conditions (pH, temperature, cofactors) depend on the specific enzyme being studied.
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| Cell Assay |
In vitro cell-based assays using DL-β-Hydroxybutyryl coenzyme A lithium are performed to study its effects on cellular metabolism. Cells are treated with the compound, and its effects on fatty acid oxidation, ketone body metabolism, and energy production are measured. The compound's ability to modulate the activity of enzymes involved in metabolism can be assessed in cell lysates. The compound is typically dissolved in water or buffer and added to cell culture medium.
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| Animal Protocol |
Specific in vivo animal experiment protocols for DL-β-Hydroxybutyryl coenzyme A lithium are not detailed in the available literature. As a metabolic intermediate, it is not typically administered as a drug. However, its role in metabolism suggests it could be studied in animal models of metabolic diseases. The compound's levels could be measured in tissues to assess metabolic flux.
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| ADME/Pharmacokinetics |
DL-β-Hydroxybutyryl coenzyme A lithium has a molecular weight of approximately 853.62 g/mol and the formula C25H41LiN7O18P3S. The compound is an intermediate in butyrate fermentation and the metabolism of lysine and tryptophan. It is generated from β-hydroxybutyrate by short-chain-CoA synthetase. For storage, the compound is kept at -20°C. Its purity is typically ≥90%. The compound is used as a substrate in enzymatic assays.
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| Toxicity/Toxicokinetics |
Specific toxicological data for DL-β-Hydroxybutyryl coenzyme A lithium are not provided in the available sources. As a naturally occurring metabolite, it is likely to have a low toxicity profile. However, as a research chemical, it is intended for laboratory use only and is not for human consumption. Standard laboratory safety precautions should be followed when handling this compound, including the use of gloves and eye protection.
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| References | |
| Additional Infomation |
DL-β-Hydroxybutyryl coenzyme A lithium (CAS 103404-51-9) is an intermediate in butyrate fermentation and lysine and tryptophan metabolism. It is generated from β-hydroxybutyrate by short-chain-CoA synthetase. The compound has the molecular formula C25H41LiN7O18P3S and a molecular weight of approximately 853.62 g/mol. DL-β-Hydroxybutyryl coenzyme A lithium is used as a substrate in enzymatic assays, including HSD17B4 protein enzymatic assays. It is also used to determine the specificity and kinetics of Hc-DHS-28 and its mutation proteins. The compound is intended for research use only.
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| Molecular Formula |
C25H42N7O18P3S.LI
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| Molecular Weight |
860.564480000001
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| Exact Mass |
859.16
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| CAS # |
103404-51-9
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| PubChem CID |
6419756
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| Appearance |
White to off-white solid powder
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| LogP |
0.236
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| Hydrogen Bond Donor Count |
10
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| Hydrogen Bond Acceptor Count |
23
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| Rotatable Bond Count |
22
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| Heavy Atom Count |
55
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| Complexity |
1450
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[Li].CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
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| InChi Key |
HWNYNXALHOUFMU-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C25H42N7O18P3S.Li/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41);
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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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 | 1.1620 mL | 5.8102 mL | 11.6203 mL | |
| 5 mM | 0.2324 mL | 1.1620 mL | 2.3241 mL | |
| 10 mM | 0.1162 mL | 0.5810 mL | 1.1620 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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