Author: tianli

Matsuo, Teruko published the artcileIntegrated Strategy for Unknown EI-MS Identification Using Quality Control Calibration Curve, Multivariate Analysis, EI-MS Spectral Database, and Retention Index Prediction, HPLC of Formula: 64519-82-0, the main research area is EI mass spectra identification.

Compound identification using unknown electron ionization (EI) mass spectra in gas chromatog. coupled with mass spectrometry (GC-MS) is challenging in untargeted metabolomics, natural product chem., or exposome research. While the total count of EI-MS records included in publicly or com. available databases is over 900 000, efficient use of this huge database has not been achieved in metabolomics. Therefore, we proposed a “”four-step”” strategy for the identification of biol. significant metabolites using an integrated cheminformatics approach: (i) quality control calibration curve to reduce background noise, (ii) variable selection by hypothesis testing in principal component anal. for the efficient selection of target peaks, (iii) searching the EI-MS spectral database, and (iv) retention index (RI) filtering in combination with RI predictions. In this study, the new MS-FINDER spectral search engine was developed and utilized for searching EI-MS databases using mass spectral similarity with the evaluation of false discovery rate. Moreover, in silico derivatization software, MetaboloDerivatizer, was developed to calculate the chem. properties of derivative compounds, and all retention indexes in EI-MS databases were predicted using a simple math. model. The strategy was showcased in the identification of three novel metabolites (butane-1,2,3-triol, 3-deoxyglucosone, and palatinitol) in Chinese medicine Senkyu for quality assessment, as validated using authentic standard compounds All tools and curated public EI-MS databases are freely available in the ‘Computational MS-based metabolomics’ section of the RIKEN PRIMe Web site (http://prime.psc.riken.jp).

Analytical Chemistry (Washington, DC, United States) published new progress about Calibration. 64519-82-0 belongs to class alcohols-buliding-blocks, name is (3R,4R,5R)-6-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,4,5-pentaol, and the molecular formula is C12H24O11, HPLC of Formula: 64519-82-0.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zhao, Xiang-Sheng published the artcileGas chromatography-mass spectrometry for quantitative and qualitative analysis of essential oil from Curcuma wenyujin rhizomes, Name: rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, the main research area is Curcuma wenyujin rhizome essential oil GCMS.

A rapid and sensitive gas chromatog.-mass spectrometry (GC-MS) method for quant. and qual. anal. of essential oil from Curcuma wenyujin rhizomes was established. The essential oil of C. wenyujin rhizomes was extracted by supercritical CO2 extraction (SFE). Six main bioactive compounds (eucalyptol, β-elemene, curzerene, germacrone, curdione, and curcumol) were analyzed in selected ion monitoring mode (SIM). Curzerene is not originally present in C. wenyujin rhizomes, but is a product of the transformation of furanodiene at high temperature The six target components demonstrated good linearity (R2 > 0.9979) over a relatively wide concentration range. The interday and intraday variations had relative standard deviation values less than 5% and the average recovery ranged from 96.95% to 100.04%. The limit of quantitation ranged from 0.032 to 0.235 μg/mL. The developed method was successfully used to analyze the six compounds in 17 samples collected from different origins. Significant variation was observed for the concentrations of the six compounds In addition, 51 constituents were identified in C. wenyujin rhizome essential oil, consisting of 87.66% of the total essential oil, including curdione, curzerene, dehydrocurdione, germacrone, 1,4-bis(2-benzimidazoyl)benzene, neocurdione, curcumenone, and β-elemene. The proposed method will be useful in the quality control of C. wenyujin rhizome essential oil production

World Journal of Traditional Chinese Medicine published new progress about Calibration. 124-76-5 belongs to class alcohols-buliding-blocks, name is rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, and the molecular formula is C10H18O, Name: rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Sa’adiyah, Devy Setiorini published the artcileSpatial Evolution of CO2-Contaminated Water Bubble Flows in a Vertical Pipe, COA of Formula: C8H18O, the main research area is carbon dioxide contaminated water bubble flow vertical pipe.

Experiments on CO2-water bubble flows in a vertical pipe were carried out for clean water, an aqueous NaCl solution, and an aqueous NaCl solution with 1-octanol to obtain databases of spatial evolutions of the flows with the impurities. Mass transfer correlations for bubbles in these liquids were implemented into a one-way bubble tracking method. Numerical predictions of the spatial evolution, e.g., transition from a bubbly to a slug flow, depending on the impurities agreed well with the experiments

Chemie Ingenieur Technik published new progress about Bubble flow. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, COA of Formula: C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

OReilly, Matthew C. published the artcileDiscovery-Based Bromination of Alcohols: An Organic Chemistry Experiment Supporting Spectroscopic Analysis and Mechanistic Reasoning, Quality Control of 584-02-1, the main research area is isomeric alc bromination laboratory experiment.

The bromination of six isomeric alcs. is adapted to a discovery-based organic chem. laboratory experiment, whereby students are provided an alc. starting material and are charged with determining the product or product mixture produced using relevant spectroscopic data. The experiment solidifies NMR anal. skills while reinforcing the mechanistic reasoning that supports the study of organic reactions. The laboratory is highly customizable and can be adapted to align with available instrumentation to best meet the needs of students, and it has been successfully implemented at three sep. universities.

Journal of Chemical Education published new progress about Bromination. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Quality Control of 584-02-1.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Shinoda, Kozo published the artcilePrinciples of attaining very large solubilization (microemulsion): inclusive understanding of the solubilization of oil and water in aqueous and hydrocarbon media, Recommanded Product: 3-((2-Ethylhexyl)oxy)propane-1,2-diol, the publication is Journal of Physical Chemistry (1984), 88(21), 5126-9, database is CAplus.

It is intrinsically important to change the hydrophile-lipophile balance (HLB) of surfactant mixture continuously by various devices in order to attain a large solubilization or ultimately complete mixing of hydrocarbon and H₂O with less surfactant. The maximum solubilization of hydrocarbon (or H₂O) was observed close to the surfactant phase separation at which the hydrophile-lipophile property of a surfactant mixture balances for a given system. The relative solubilities of H₂O and oil in the surfactant phase change with the HLB of a surfactant mixture When the hydrophile-lipophile property of a surfactant is balanced, 3 phases, i.e., H₂O, surfactant, and oil, coexist at low surfactant concentration When it is hydrophilic the solubility of water in the surfactant phase is infinite and an aqueous solubilized micellar solution + oil system is obtained. When it is lipophilic the solubility of oil in the surfactant phase is infinite and a reversed micellar solution of hydrocarbon + water system is obtained. These conceptual interpretations on the solubilization of oil and water in surfactant aggregates were embodied on the phase diagrams presented. The devices of cosurfactants, surfactants, and their combinations yielded very large solubilization. The hydrophile-lipophile balance (HLB) of a surfactant is certainly a functions of various variables such as surfactant composition, temperature, valence of the counterions, salt concentration, etc. It is argued that the HLB of a surfactant in the system and the HLB number of the surfactant should not be confused.

Journal of Physical Chemistry published new progress about 70445-33-9. 70445-33-9 belongs to alcohols-buliding-blocks, auxiliary class Aliphatic Chain, name is 3-((2-Ethylhexyl)oxy)propane-1,2-diol, and the molecular formula is C7H16ClNO2, Recommanded Product: 3-((2-Ethylhexyl)oxy)propane-1,2-diol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Galloway, John M. published the artcileSynthesis and characterization of bifunctional surfaces with tunable functional group pairs, Name: Triethylsilanol, the publication is Surface Science (2016), 284-290, database is CAplus.

Grafting of pairs of functional groups onto a silica surface was demonstrated by tethering both terminals of an organochlorosilane precursor mol., Cl₂(CH₃)Si(CH₂)₄(CO)(OSi(i-Pr)₂)(CH₂)₂Si(CH₃)Cl₂, that possess a cleavable silyl ester bond, onto a silica surface. Hydrolytic cleavage of the silyl ester bond of the grafted mol. resulted in the generation of organized pairs of carboxylic acid and organosilanol groups. This organosilanol moiety was easily transformed into other functional groups through condensation reactions to form, together with the neighboring acid group, pairs such as carboxylic acid/secondary amine, carboxylic acid/pyridine, and carboxylic acid/phosphine. In the case of carboxylic acid/amine pairing, there was evidence of the formation of amide. A sample grafted with amine-carboxylic acid pairs was three times more active (per free amine) than a sample without such pairs for the nitroaldol condensation of 4-nitrobenzaldehyde and nitromethane.

Surface Science published new progress about 597-52-4. 597-52-4 belongs to alcohols-buliding-blocks, auxiliary class Aliphatic Chain, name is Triethylsilanol, and the molecular formula is C6H16OSi, Name: Triethylsilanol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Le, Thuy G. published the artcileStructure-activity relationship studies of tolfenpyrad reveal subnanomolar inhibitors of Haemonchus contortus development, Product Details of C3H5F3O, the publication is Journal of Medicinal Chemistry (2019), 62(2), 1036-1053, database is CAplus and MEDLINE.

Recently, we have discovered that the registered pesticide, tolfenpyrad, unexpectedly and potently inhibits the development of the L4 larval stage of the parasitic nematode Haemonchus contortus with an IC₅₀ value of 0.03 μM while displaying good selectivity, with an IC₅₀ of 37.9 μM for cytotoxicity. As a promising mol. template for medicinal chem. optimization, we undertook anthelmintic structure-activity relationships for this chem. Modifications of the left-hand side (LHS), right-hand side (RHS), and middle section of the scaffold were explored to produce a set of 57 analogs. Analogs I, II, and III were shown to be the most potent compounds of the series, with IC₅₀ values at a subnanomolar level of potency against the chemotherapeutically relevant fourth larval (L4) stage of H. contortus. Selected compounds from the series also showed promising activity against a panel of other different parasitic nematodes, such as hookworms and whipworms.

Journal of Medicinal Chemistry published new progress about 2240-88-2. 2240-88-2 belongs to alcohols-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Aliphatic hydrocarbon chain,Alcohol, name is 3,3,3-Trifluoropropan-1-ol, and the molecular formula is C3H5F3O, Product Details of C3H5F3O.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Anantram, Aarti published the artcileMolecular dynamic simulations on an inhibitor of anti-apoptotic Bcl-2 proteins for insights into its interaction mechanism for anti-cancer activity, Quality Control of 518303-20-3, the publication is Journal of Biomolecular Structure and Dynamics (2019), 37(12), 3109-3121, database is CAplus and MEDLINE.

The first anticancer agents targeting this family of proteins were aimed primarily toward inhibition of Bcl-2. An elevated level of Mcl-1, despite Bcl-2 inhibition, continues to be a cause for resistance in most cancers. However, in silico exploration of Mcl-1 specific drugs and their associated mechanisms have not been clearly elucidated. In order to understand the same, we have carried out docking and mol. dynamic simulations on ABT-263 (Navitoclax), an orally active inhibitor of Bcl-2, Bcl-xL, and Bcl-w proteins; Obatoclax, a pan-Bcl-2 inhibitor as well as Maritoclax, an Mcl-1 specific inhibitor. Docking studies revealed that binding to the hydrophobic grooves is a prerequisite for action on the BCL protein and the binding mechanism and chem. space utilization dictates stability as well as specificity of the inhibitor mol. dynamic simulations showed that on binding, the a-helixes of these proteins exhibited less fluctuations than loop regions, also hydrophobic contacts and hydrogen bonding were observed to be the predominant interactions in the drug-receptor complexes.Communicated by Ramaswamy H. Sarma.

Journal of Biomolecular Structure and Dynamics published new progress about 518303-20-3. 518303-20-3 belongs to alcohols-buliding-blocks, auxiliary class Apoptosis,Bcl-2, name is 2-((4-(4-Bromophenylsulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid, and the molecular formula is C18H14BrNO5S2, Quality Control of 518303-20-3.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Vijayasree, P. published the artcileA simple RP-HPLC method for quantitation of carboprost tromethamine in injection dosage form, Recommanded Product: 2-Amino-2-(hydroxymethyl)propane-1,3-diol (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl)hept-5-enoic acid, the publication is Journal of Global Trends in Pharmaceutical Sciences (2014), 5(4), 2012-2016, database is CAplus.

A new simple, precise, accurate and rapid method was developed for determination of Carboprost Tromethamine from its pharmaceutical dosage form. The separation was carried out on a Waters C18 column (Symmetry -C18, 3.5μm, and 4.6×100mm) in isocratic mode with mobile phase comprising acetate buffer pH 3.7 and methanol (30:70, %volume/volume) by using Agilent 1100 series HPLC system with Agilent Chemstation software. The flow rate was 1 mL/min and Ultra-Violet detection was carried out at 200 nm. Every part of determination was performed at ambient column temperature The retention time was 6.827 min for Carboprost Tromethamine. The developed method was validated for parameters like specificity, accuracy, precision, robustness as per International Conference on Harmonization guidelines. Linearity for Carboprost Tromethamine was in the range of 83-249μg/mL and Correlation coefficient was found to be 0.999. The percentage recovery was found to be in the limit of 98.4-99.3 %. Statistical anal. of the results has been carried out revealing high accuracy and good precision. Hence this method can be of use and value for the quality control department of pharmaceutical companies manufacturing these formulations without any interference due its sensitivity, simplicity and selectivity.

Journal of Global Trends in Pharmaceutical Sciences published new progress about 58551-69-2. 58551-69-2 belongs to alcohols-buliding-blocks, auxiliary class Chiral,Alkenyl,Amine,Aliphatic cyclic hydrocarbon,Ester,Alcohol,Inhibitor,, name is 2-Amino-2-(hydroxymethyl)propane-1,3-diol (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl)hept-5-enoic acid, and the molecular formula is C8H5F3N4, Recommanded Product: 2-Amino-2-(hydroxymethyl)propane-1,3-diol (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl)hept-5-enoic acid.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Manjunatha, N. K. published the artcileSolid state and Computational studies of Ambroxol hydrochloride drug, COA of Formula: C13H19Br2ClN2O, the publication is Chemical Data Collections (2020), 100377, database is CAplus.

The title compound Ambroxol hydrochloride salt or 4-[(2-amino-3, 5-dibromophenyl) Me amino] cyclohexan-1-olhydrochloride (A) have been crystallized, characterized using FT-IR and confirmed by single crystal X-ray diffraction method. In addition, the intercontacts in the crystal structure are analyzed using Hirshfeld surfaces computational method. The A crystallizes in a monoclinic crystal system (space group C2/c) with cell parameters a = 25.1946(14) Å, b = 15.5139(9) Å, c = 8.1636(5) Å, β = 94.664(6)°, V = 3180.3(3) ų and Z = 8. An intermol. interaction of the type O-H… O, N-H… Cl, C-H… Br, C-H… Cg and C-Br… Cg stabilizes the crystal structure. The intercontacts in the crystal structures are visualized using 2D finger print plots. The electrostatic potential surfaces and topol. surfaces (shape index (S) and curvedness (C)) are plotted over the Hirshfeld surfaces to identify the potentials (pos. and neg.) and mol. surface topol., resp. Intercontacts are evaluated for the propensity of forming contacts in the crystal packing by enrichment ration (E) values. The presence of C-Br… Br-C intermol. interactions are confirmed using E values and is categorized as Type I halogen…halogen intermol. interactions.

Chemical Data Collections published new progress about 23828-92-4. 23828-92-4 belongs to alcohols-buliding-blocks, auxiliary class Membrane Transporter/Ion Channel,Sodium Channel, name is trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride, and the molecular formula is C13H19Br2ClN2O, COA of Formula: C13H19Br2ClN2O.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts