1,2,4-Butanetriol-1,4-dinitrate

• CAS: 136765-55-4
• Catalog Number: ACM136765554
• Category: Main Products
• Molecular Weight: 196.12
• Molecular Formula: C₄H₈N₂O₇
• Synonyms: 1,2,4-BUTANETRIOL-1,4-DINITRATE

Case Study

1,2,4-Butanetriol-1,4-dinitrate Used in the Measurement of Denitration of NTG by rALDH3A1

Lin, Shunxin, et al. Nitric Oxide, 2013, 35, 137-143.

Organic nitrates (ORNs), such as nitroglycerin (NTG), are widely used as anti-ischemic and anti-anginal drugs. To investigate the potential role of ALDH3A1 in the bioactivation of several ORNs to NO in vitro, liquid chromatography tandem mass spectrometry with electrospray ionization was used to measure the denitration of NTG. In this method, 1,2,4-butanetriol-1,4-dinitrate was used as an internal standard.
Measurement of denitration of NTG by rALDH3A1 using LC/MS/MS
· Standard solutions of NTG, 1,2-GDN, and 1,3-GDN, along with the internal standard BTDN, were prepared by dissolving them in a 1:1 v/v mixture of PBS (50 mM, pH 7.4) and 100% methanol. The final concentrations of the three nitrates varied between 0.375 and 15 ng/ml, while BTDN was kept at 2.5 ng/ml.
· A gradient mobile phase, consisting of solvent A (0.025 mM NH4Cl in water) and solvent B (0.025 mM NH4Cl in methanol), was utilized. To assess the initial rates of dinitrate formation, NTG was incubated in 50 mM PBS (pH 7.4) at concentrations of 1~500 µM.
· The incubation mixture, with a final volume of 300 µl, was held at 37 °C and contained 4 µg of purified rALDH3A1, 0.2 mM NADP+, 0.4 mM GSH, and 0.4 mM DTT. Samples of 30 µl were taken at 0 and 2 minutes, mixed immediately with 30 µl of 5 µg/ml BTDN in 100% methanol, and then centrifuged at 4 °C and 16,000g for 10 minutes to eliminate protein precipitates. A 20 µl aliquot of the supernatant was then injected into the LC/MS/MS for nitrate concentration analysis.

Custom Q&A

What is the molecular formula of 1,2,4-butanetriol-1,4-dinitrate?

The molecular formula of 1,2,4-butanetriol-1,4-dinitrate is C4H8N2O7.

What are the synonyms for 1,2,4-butanetriol-1,4-dinitrate?

The synonyms for 1,2,4-butanetriol-1,4-dinitrate are (2-hydroxy-4-nitrooxybutyl) nitrate, 136765-55-4, SCHEMBL12880244, and AKOS006274507.

What is the molecular weight of 1,2,4-butanetriol-1,4-dinitrate?

The molecular weight of 1,2,4-butanetriol-1,4-dinitrate is 196.12 g/mol.

What is the IUPAC name of 1,2,4-butanetriol-1,4-dinitrate?

The IUPAC name of 1,2,4-butanetriol-1,4-dinitrate is (2-hydroxy-4-nitrooxybutyl) nitrate.

What is the InChI of 1,2,4-butanetriol-1,4-dinitrate?

The InChI of 1,2,4-butanetriol-1,4-dinitrate is InChI=1S/C4H8N2O7/c7-4(3-13-6(10)11)1-2-12-5(8)9/h4,7H,1-3H2.

What is the InChIKey of 1,2,4-butanetriol-1,4-dinitrate?

The InChIKey of 1,2,4-butanetriol-1,4-dinitrate is UTVLJENCCRCOKQ-UHFFFAOYSA-N.

What is the canonical SMILES of 1,2,4-butanetriol-1,4-dinitrate?

The canonical SMILES of 1,2,4-butanetriol-1,4-dinitrate is C(CO[N+](=O)[O-])C(CO[N+](=O)[O-])O.

How many hydrogen bond donor counts does 1,2,4-butanetriol-1,4-dinitrate have?

1,2,4-butanetriol-1,4-dinitrate has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does 1,2,4-butanetriol-1,4-dinitrate have?

1,2,4-butanetriol-1,4-dinitrate has 7 hydrogen bond acceptor counts.

How many rotatable bond counts does 1,2,4-butanetriol-1,4-dinitrate have?

1,2,4-butanetriol-1,4-dinitrate has 5 rotatable bond counts.