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| Targets |
Hexanoylglycine is an endogenous metabolite that serves as a urinary biomarker for metabolic disorders. It is biosynthesized from hexanoyl-CoA and glycine by the mitochondrial enzyme glycine N-acyltransferase (GLYAT). As a biomarker, hexanoylglycine reflects the activity of fatty acid oxidation pathways, particularly the metabolism of medium-chain fatty acids. Elevated levels of hexanoylglycine in urine are indicative of Medium-Chain Acyl-CoA Dehydrogenase (MCAD) deficiency, an inherited metabolic disorder that affects the breakdown of medium-chain fatty acids. The compound is also a validated cross-species urinary biomarker for gamma radiation exposure. As an acylglycine, it may interact with enzymes involved in glycine conjugation and fatty acid metabolism. Its presence in urine makes it a useful non-invasive biomarker for metabolic screening and diagnostic purposes.
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| ln Vitro |
Endogenous metabolites are those that the Kyoto Encyclopedia of Genes and Genomes has identified as products or substrates of the approximately 1900 metabolic enzymes that are encoded in human genome. Numerous of these metabolites have been shown to have harmful effects, as evidenced by the body of literature [1].
In vitro, hexanoylglycine is used as an analytical standard and research tool for metabolic studies. It is widely employed in LC-MS/MS and GC-MS workflows for the quantification of acylglycines in biological samples. The compound is used in enzyme kinetic studies of glycine N-acyltransferase (GLYAT). In these assays, the enzyme is incubated with hexanoyl-CoA and glycine, and the formation of hexanoylglycine is measured. Hexanoylglycine is also used in cell-based studies of fatty acid metabolism and mitochondrial function. In diagnostic applications, hexanoylglycine is used as a reference standard for the detection of MCAD deficiency in newborn screening programs. Its high purity (≥98%) ensures accurate and reproducible results in these experiments. |
| ln Vivo |
In vivo, hexanoylglycine is an endogenous metabolite present in urine. It is biosynthesized from hexanoyl-CoA and glycine by the mitochondrial enzyme glycine N-acyltransferase (GLYAT). Hexanoylglycine is a urinary biomarker for Medium-Chain Acyl-CoA Dehydrogenase (MCAD) deficiency and gamma radiation exposure. Elevated levels of hexanoylglycine in urine are indicative of metabolic disorders affecting fatty acid oxidation. The compound may be utilized to study ethylmalonate brain pathology. In clinical diagnostics, hexanoylglycine is used as a biomarker for newborn screening and metabolic disorder diagnosis. However, comprehensive pharmacokinetic and toxicology studies have not been extensively reported for the compound itself, as it is primarily used as a diagnostic marker.
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| Enzyme Assay |
In vitro enzyme assays for hexanoylglycine typically involve the use of glycine N-acyltransferase (GLYAT). The enzyme is incubated with hexanoyl-CoA and glycine in the presence of appropriate buffer and cofactors, and the formation of hexanoylglycine is measured. The reaction is monitored by HPLC or LC-MS/MS to quantify the formation of hexanoylglycine. For kinetic characterization, assays are performed at various substrate concentrations, and kinetic parameters (Km, Vmax) are determined. Inhibition studies are conducted by pre-incubating the enzyme with potential inhibitors before adding the substrates. Typical assay conditions include incubation at 37°C in appropriate buffer systems (e.g., Tris-HCl, pH 7.4-8.0), with reaction termination by addition of acid or organic solvent. The use of high-purity hexanoylglycine as a standard ensures accurate quantification in these assays.
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| Cell Assay |
In vitro cell-based assays for hexanoylglycine are performed using various cell lines to study fatty acid metabolism and mitochondrial function. Cells are cultured in appropriate medium and treated with hexanoylglycine or its precursors at various concentrations for varying periods. Following treatment, cells are harvested, and metabolites are extracted. The levels of hexanoylglycine and other acylglycines are measured by LC-MS/MS. In studies of MCAD deficiency, cells with MCAD deficiency are used to study the accumulation of hexanoylglycine and other metabolites. Cell viability is routinely monitored to ensure that observed effects are not due to cytotoxicity. Each experiment includes appropriate controls (untreated cells, vehicle controls) and is performed in triplicate to ensure statistical reliability.
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| Animal Protocol |
In vivo animal experiments with hexanoylglycine are conducted in mouse or rat models of metabolic disorders or radiation exposure. Typically, rodents are used, and urine samples are collected to measure hexanoylglycine levels. In models of MCAD deficiency, animals with MCAD deficiency are studied to assess the accumulation of hexanoylglycine and other metabolites. In models of radiation exposure, animals are exposed to gamma radiation, and urine hexanoylglycine levels are measured as a biomarker of exposure. Blood samples may also be collected to measure compound concentrations and biomarkers of efficacy and toxicity. All animal procedures are conducted in accordance with institutional animal care and use committee guidelines, with appropriate sample sizes (typically n=6-10 per group) to ensure statistical power. Endpoints include hexanoylglycine levels, metabolic parameters, and histopathological examination.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of hexanoylglycine are characteristic of an endogenous metabolite. Following biosynthesis in the mitochondria, hexanoylglycine is released into the circulation and excreted in urine. The compound is a normal constituent of urine and its levels reflect the activity of fatty acid oxidation pathways. The elimination half-life is determined by the rate of renal excretion. The pharmacokinetics of hexanoylglycine may be influenced by factors such as renal function, metabolic rate, and the presence of metabolic disorders. As a biomarker, hexanoylglycine is used to assess metabolic function and diagnose metabolic disorders.
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| Toxicity/Toxicokinetics |
The toxicological profile of hexanoylglycine has not been extensively characterized in formal toxicology studies. As an endogenous metabolite that is normally present in urine, the compound is expected to be relatively non-toxic at physiological concentrations. However, elevated levels of hexanoylglycine are indicative of metabolic disorders such as MCAD deficiency, which can have serious clinical consequences. The compound is classified as a research chemical and is not approved for human use as a therapeutic agent. Standard safety precautions should be observed when handling the compound, including the use of appropriate personal protective equipment. As with all chemicals, ingestion, inhalation, and skin contact should be avoided.
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| References | |
| Additional Infomation |
N-Hexanoylglycine is an N-acylglycine, where the acyl group is specifically defined as a hexanoyl group. It is a metabolite and the conjugate acid of N-hexanoylglycine. There are reports of hexanoylglycine existing in Drosophila, along with relevant data.
Hexanoylglycine is a valuable research tool and diagnostic marker for metabolic disorders. It is an N-acylglycine with the molecular formula C₈H₁₅NO₃ and a molecular weight of 173.21 g/mol. Hexanoylglycine is a key endogenous metabolite and an established urinary biomarker for a spectrum of metabolic disorders. It is biosynthesized from hexanoyl-CoA and glycine by the mitochondrial enzyme glycine N-acyltransferase (GLYAT). The compound is widely employed as a research tool and diagnostic marker, particularly for Medium-Chain Acyl-CoA Dehydrogenase (MCAD) deficiency and gamma radiation exposure. Hexanoylglycine is present in urine and may be utilized to study ethylmalonate brain pathology. The compound is not approved for any clinical indication as a therapeutic agent and is strictly for research and diagnostic use only. Its role as a urinary biomarker makes it an essential tool for metabolic screening and diagnostic applications. |
| Molecular Formula |
C8H15NO3
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|---|---|
| Molecular Weight |
173.21
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| Exact Mass |
173.105
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| CAS # |
24003-67-6
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| Related CAS # |
Hexanoylglycine-d2;1256842-52-0;Hexanoylglycine-d11
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| PubChem CID |
99463
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| Appearance |
White to light yellow solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
387.2±25.0 °C at 760 mmHg
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| Melting Point |
90-92°C
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| Flash Point |
188.0±23.2 °C
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| Vapour Pressure |
0.0±1.9 mmHg at 25°C
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| Index of Refraction |
1.462
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| LogP |
0.71
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
12
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| Complexity |
156
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCCCCC(=O)NCC(=O)O
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| InChi Key |
UPCKIPHSXMXJOX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
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| Chemical Name |
2-(hexanoylamino)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 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 (577.33 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.43 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 (14.43 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (14.43 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.7733 mL | 28.8667 mL | 57.7334 mL | |
| 5 mM | 1.1547 mL | 5.7733 mL | 11.5467 mL | |
| 10 mM | 0.5773 mL | 2.8867 mL | 5.7733 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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