| Size | Price | |
|---|---|---|
| Other Sizes |
| Enzyme Assay |
1. High-performance liquid chromatography (HPLC) assay for quantitation in urine: Urine samples were first pretreated (including centrifugation to remove precipitates and adjustment of pH to a suitable range). The pretreated samples were then injected into an HPLC system equipped with a reverse-phase column. The mobile phase was a mixture of aqueous solution and organic solvent (specific ratio optimized for separation), and the detection was performed using a UV detector at a wavelength of 254 nm. The concentration of trans-trans-Muconic acid in urine was calculated by comparing the peak area of the sample with that of standard solutions of known concentrations [1]
2. Gas chromatography (GC) assay for identification and quantitation: Urine samples were subjected to derivatization (to improve volatility of the compound) using a suitable derivatizing agent. The derivatized samples were injected into a GC system with a capillary column, and the column temperature was programmed to separate trans-trans-Muconic acid from other urinary components. A flame ionization detector (FID) was used for detection, and the compound was identified by comparing its retention time with that of the standard; quantitation was achieved via the external standard method [1] |
|---|---|
| ADME/Pharmacokinetics |
Trans-trans-mucoconic acid is a urinary metabolite of benzene. After benzene is metabolized in the human body, this compound is mainly excreted through urine. Therefore, urine is the main excretion route of this metabolite [1].
|
| References | |
| Additional Infomation |
Mucoconic acid is an adipate with unsaturation at the 2 and 4 positions. It is an exogenous metabolite in humans. It is a dicarboxylic acid fatty acid and an adipate. It is the conjugate acid of 5-carboxypent-2,4-dienoic acid ester.
Trans-trans-mucoconic acid is an all-trans dicarboxylic acid and a metabolite of benzene, which can be used as a biomarker for occupational or environmental benzene exposure. See also: cis-cis-mucoconic acid (note moved to). - Trans-trans-mucoconic acid is a specific metabolite of benzene, and its presence and concentration in human urine are widely used as biomarkers for assessing occupational or environmental benzene exposure[1]. - This article compares the performance of different detection methods (including high performance liquid chromatography and gas chromatography) for the detection of trans-trans-mucoconic acid in urine, and evaluates parameters such as linearity, precision, accuracy and limit of detection. In this study, compared with gas chromatography, high performance liquid chromatography showed higher precision (relative standard deviation <5%) and lower limit of detection (0.05 μg/mL) [1] |
| Molecular Formula |
C6H6O4
|
|---|---|
| Molecular Weight |
142.1094
|
| Exact Mass |
142.026
|
| CAS # |
3588-17-8
|
| Related CAS # |
Muconic acid-d4;1185239-59-1;trans-trans-Muconic acid-d4;1955496-83-9
|
| PubChem CID |
5356793
|
| Appearance |
White to off-white solid powder
|
| Density |
1.4±0.1 g/cm3
|
| Boiling Point |
345.4±15.0 °C at 760 mmHg
|
| Melting Point |
290 °C (dec.)(lit.)
|
| Flash Point |
176.9±16.9 °C
|
| Vapour Pressure |
0.0±1.6 mmHg at 25°C
|
| Index of Refraction |
1.549
|
| LogP |
-0.21
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
3
|
| Heavy Atom Count |
10
|
| Complexity |
168
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C(=C/C(=O)O)\C=C\C(=O)O
|
| InChi Key |
TXXHDPDFNKHHGW-ZPUQHVIOSA-N
|
| InChi Code |
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
|
| Chemical Name |
(2E,4E)-hexa-2,4-dienedioic acid
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO : ~33.33 mg/mL (~234.54 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (17.59 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 (17.59 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 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.0368 mL | 35.1840 mL | 70.3680 mL | |
| 5 mM | 1.4074 mL | 7.0368 mL | 14.0736 mL | |
| 10 mM | 0.7037 mL | 3.5184 mL | 7.0368 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
