G166766A Agilent Fiehn GC/MS Metabolomics RTL Library: List of Compounds

Total Page:16

File Type:pdf, Size:1020Kb

G166766A Agilent Fiehn GC/MS Metabolomics RTL Library: List of Compounds G166766A Agilent Fiehn GC/MS Metabolomics RTL Library: List of Compounds Data Sheet 800 Metabolite library for more compound identification The Agilent Fiehn GC/MS metabolomics RTL Library is the most comprehensive commercially available GC/MS library of metabolite spectra. This expanding library currently contains over 1,400 entries for approximately 800 common metabolites, including spectra corresponding to partial derivatization of metabolites under the recommended conditions. In this list, each entry includes the name, CAS, and PubChem numbers of the native molecule for easier compound recognition and subsequent literature, software, and pathway searching.
Recommended publications
  • Pharmacological Investigations of Natural Β2-Adrenoceptors Agonists
    University of Szeged Faculty of Pharmacy Department of Pharmacodynamics and Biopharmacy Pharmacological investigations of natural β 2-adrenoceptors agonists on rat uterus in vitro and in silico studies Ph.D. Thesis By Aimun Abdelgaffar Elhassan Ahmed Pharmacist Supervisor Prof. Dr. George Falkay, Ph.D., D.Sc. Szeged, Hungary 2012 ~~xX ♥@ DEDICATION @♥Xx~~ @@@@@ I dedicate this work To my lovely parents, To my wife and kids To my brothers and sisters To all whom I love With my deepest love and Respect . ~~xX ♥@ Aimun @♥Xx~~ Publications list Publications related to the PhD thesis 1. Aimun Abdelgaffar Elhassan Ahmed , Robert Gaspar, Arpad Marki, Andrea Vasas, Mahmoud Mudawi Eltahir Mudawi, Judit Hohmann and George Falkay. Uterus-Relaxing Study of a Sudanese Herb (El-Hazha). American J. of Biochemistry and Biotechnology 6 (3): (2010) 231-238, ……... IF: 1.493 2. Aimun AE. Ahmed , Arpad Marki, Robert Gaspar, Andrea Vasas, Mahmoud M.E. Mudawi, Balázs Jójárt, Judit Verli, Judit Hohmann, and George Falkay. β2-Adrenergic activity of 6-methoxykaempferol-3-O-glucoside on rat uterus: in vitro and in silico studies. European Journal of Pharmacology 667 (2011) 348–354……………………..... IF: 2.737 3. Aimun AE. Ahmed , Arpad Marki, Robert Gaspar, Andrea Vasas, Mahmoud M.E. Mudawi, Balázs Jójárt, Renáta Minorics, Judit Hohmann, and George Falkay. In vitro and in silico pharmacological investigations of a natural alkaloid. Medicinal Chemistry Research, DOI:10.1007/s00044-011-9946-0,………….... IF: 1.058 Other publication Ahmed A EE , Eltyeb I B, Mohamed A H. Pharmacological activities of Mangifera indica Fruit Seed Methanolic Extract. Omdurman Journal of Pharmaceutical Sciences (2006), 1(2): 216-231, (Local Sudanese).
    [Show full text]
  • Natural Sources, Pharmacokinetics, Biological Activities and Health Benefits of Hydroxycinnamic Acids and Their Metabolites
    nutrients Review Natural Sources, Pharmacokinetics, Biological Activities and Health Benefits of Hydroxycinnamic Acids and Their Metabolites Matej Sova 1,* and Luciano Saso 2 1 Faculty of Pharmacy, University of Ljubljana, Aškerˇceva7, 1000 Ljubljana, Slovenia 2 Department of Physiology and Pharmacology "Vittorio Erspamer", Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy; [email protected] * Correspondence: matej.sova@ffa.uni-lj.si; Tel.: +386-1-476-9556 Received: 24 June 2020; Accepted: 22 July 2020; Published: 23 July 2020 Abstract: Hydroxycinnamic acids (HCAs) are important natural phenolic compounds present in high concentrations in fruits, vegetables, cereals, coffee, tea and wine. Many health beneficial effects have been acknowledged in food products rich in HCAs; however, food processing, dietary intake, bioaccessibility and pharmacokinetics have a high impact on HCAs to reach the target tissue in order to exert their biological activities. In particular, metabolism is of high importance since HCAs’ metabolites could either lose the activity or be even more potent compared to the parent compounds. In this review, natural sources and pharmacokinetic properties of HCAs and their esters are presented and discussed. The main focus is on their metabolism along with biological activities and health benefits. Special emphasis is given on specific effects of HCAs’ metabolites in comparison with their parent compounds. Keywords: diet; natural compounds; phenolic acids; hydroxycinnamic acids; metabolites; pharmacokinetic properties; biological activities; health effects 1. Introduction Our diet rich in plant food contains several health-beneficial ingredients. Among such ingredients, polyphenols represent one of the most important natural compounds. Phenolic compounds are members of probably the largest group of plant secondary metabolites and have the main function to protect the plants against ultraviolet radiation or invasion by pathogens [1,2].
    [Show full text]
  • (12) United States Patent (10) Patent No.: US 9,101,662 B2 Tamarkin Et Al
    USOO91 01662B2 (12) United States Patent (10) Patent No.: US 9,101,662 B2 Tamarkin et al. (45) Date of Patent: *Aug. 11, 2015 (54) COMPOSITIONS WITH MODULATING A61K 47/32 (2013.01); A61 K9/0014 (2013.01); AGENTS A61 K9/0031 (2013.01); A61 K9/0034 (2013.01); A61 K9/0043 (2013.01); A61 K (71) Applicant: Foamix Pharmaceuticals Ltd., Rehovot 9/0046 (2013.01); A61 K9/0048 (2013.01); (IL) A61 K9/0056 (2013.01) (72) Inventors: Dov Tamarkin, Macabim (IL); Meir (58) Field of Classification Search Eini, Ness Ziona (IL); Doron Friedman, CPC ........................................................ A61 K9/12 Karmei Yosef (IL); Tal Berman, Rishon See application file for complete search history. le Ziyyon (IL); David Schuz, Gimzu (IL) (56) References Cited (73) Assignee: Foamix Pharmaceuticals Ltd., Rehovot U.S. PATENT DOCUMENTS (IL) 1,159,250 A 11/1915 Moulton (*) Notice: Subject to any disclaimer, the term of this 1,666,684 A 4, 1928 Carstens patent is extended or adjusted under 35 1924,972 A 8, 1933 Beckert 2,085,733. A T. 1937 Bird U.S.C. 154(b) by 0 days. 2,390,921 A 12, 1945 Clark This patent is Subject to a terminal dis 2,524,590 A 10, 1950 Boe claimer. 2,586.287 A 2/1952 Apperson 2,617,754 A 1 1/1952 Neely 2,767,712 A 10, 1956 Waterman (21) Appl. No.: 14/045,528 2.968,628 A 1/1961 Reed 3,004,894 A 10/1961 Johnson et al. (22) Filed: Oct. 3, 2013 3,062,715 A 11/1962 Reese et al.
    [Show full text]
  • Hplc∓Dad∓ESI-MS/MS Screening of Bioactive Components
    Food Chemistry 166 (2015) 179–191 Contents lists available at ScienceDirect Food Chemistry journal homepage: www.elsevier.com/locate/foodchem HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits ⇑ Ibrahim M. Abu-Reidah a,b,c, Mohammed S. Ali-Shtayeh a, , Rana M. Jamous a, David Arráez-Román b,c, ⇑ Antonio Segura-Carretero b,c, a Biodiversity & Environmental Research Center (BERC), Til, Nablus POB 696, Palestine b Department of Analytical Chemistry, Faculty of Sciences, University of Granada, Avda. Fuentenueva, 18071 Granada, Spain c Functional Food Research and Development Centre (CIDAF), PTS Granada, Avda. del Conocimiento, Edificio Bioregión, 18016 Granada, Spain article info abstract Article history: Rhus coriaria L. (sumac) is an important crop widely used in the Mediterranean basin as a food spice, and Received 25 March 2014 also in folk medicine, due to its health-promoting properties. Phytochemicals present in plant foods are in Received in revised form 29 May 2014 part responsible for these consequent health benefits. Nevertheless, detailed information on these Accepted 3 June 2014 bioactive compounds is still scarce. Therefore, the present work was aimed at investigating the Available online 12 June 2014 phytochemical components of sumac fruit epicarp using HPLC–DAD–ESI-MS/MS in two different ionisation modes. The proposed method provided tentative identification of 211 phenolic and other Keywords: phyto-constituents, most of which have not been described so far in R. coriaria fruits. More than 180 Palestinian sumac phytochemicals (tannins, (iso)flavonoids, terpenoids, etc.) are reported herein in sumac fruits for the first Anacardiaceae Hydrolysable tannins time.
    [Show full text]
  • Natuurlijke Bèta-2-Agonisten in Sportsupplementen
    Natuurlijke bèta-2-agonisten in sportsupplementen FATIMA DEN OUDEN, WILLEM KOERT | In de gereguleerde sport is het gebruik van bèta-2-agonisten slechts onder strikte voorwaar- den toegestaan. Bèta-2-agonisten kunnen de zuurstofopname en spiermassa van atleten vergroten en hun vetmassa verminderen. Hoewel bèta-2-agonisten officieel alleen op recept verkrijgbaar zijn, zijn er aanwijzingen dat de sportsup- plementenindustrie natuurlijke stoffen met een bèta-2-adrenergene werking is gaan toepassen in bepaalde producten. Dit artikel vat samen om welke stoffen het gaat, en wat er in de wetenschappelijke literatuur over hun werking bekend is. Volgens studies gebruikt veertig tot tachtig de stof de pompfunctie van het hart [6] en natuurlijke stoffen die volgens studies de procent van de topsporters en fitnessfana- laat het de concentratie vrije vetzuren in bèta-2-adrenoceptor stimuleren. Supple- ten supplementen die sportprestaties zou- het bloed stijgen en het energieverbruik mentenproducenten combineren deze den moeten verbeteren, en veel van deze toenemen [7]. Voeg daar nog aan toe dat stoffen vaak met cafeïne [12], een milde sti- producten bevatten plantenextracten. In higenamine volgens in vitro-studies de mulerende verbinding die de biologische dit segment is de scheidslijn tussen food luchtwegen kan verwijden [8], en het is dui- effecten van bèta-2-agonisten versterkt[13] . en pharma vervaagd, onder meer doordat delijk waarom het misschien een interes- Een van deze natuurlijke stoffen staat al op sommige supplementen natuurlijke stof- sante stof voor sporters is. Maar uit de stu- de dopinglijst van de WADA. Dat is octop- fen bevatten in zulke hoge concentraties dies wordt ook duidelijk dat higenamine amine, een stof die onder meer in bittere dat het predicaat ‘natuurlijk’ discutabel bijwerkingen kan hebben, zoals hartklop- sinaasappel (Citrus x aurantium L.) voorkomt is geworden.
    [Show full text]
  • Influence of Short-Term Postharvest Ozone Treatments in Nitrogen Or Air Atmosphere on the Metabolic Response of White Wine Grapes
    DIPARTIMENTO PER L’INNOVAZIONE NEI SISTEMI BIOLOGICI, AGROALIMENTARI E FORESTALI Corso di Dottorato di Ricerca BIOTECNOLOGIA DEGLI ALIMENTI - XXVII CICLO Influence of short-term postharvest ozone treatments in nitrogen or air atmosphere on the metabolic response of white wine grapes s.s.d. AGR/15 Tesi di dottorato di: Dott.ssa Katya Carbone Coordinatore del corso Tutore Prof. Marco Esti Prof. Fabio Mencarelli Firma Firma Data della discussione 4 giugno 2015 Influence of short-term postharvest ozone treatments in nitrogen or air atmosphere on the metabolic response of white wine grapes to my beloved family “gutta cavat lapidem non vi, sed saepe cadendo” 2 Ph.D. in Food Biotechnology - XXVII CICLO Katya Carbone The present Ph.D. thesis is based on the following publications 1. Carbone K. (2012). Effect of ozone postharvest treatment on the oxidative metabolism of grapes for wine production. In: Proc.s of the 17th Workshop on the “Developments in the Italian PhD Research in Food Science and Technology”, Cesena, 19-21 September 2012, pp. 289-290 2. Carbone K. (2013). Effects of ozone and nitrogen postharvest treatment on antioxidant compounds of wine grapes. In: Proc.s of the 18th Workshop on the “Developments in the Italian PhD Research in Food Science and Technology”, 25-27 September 2013, Conegliano, Italia, pp. 229-230. 3. Carbone K. (2014). Qualitative characterization, polyphenolic profiling and chemometric analysis of wine white grapes subjected to different ozone postharvest treatments. In: Proc.s of the 19th Workshop on the “Developments in the Italian PhD Research in Food Science and Biotechnology”, 24-26 September 2014, Bari, Italia, pp.
    [Show full text]
  • The Human Urine Metabolome
    The Human Urine Metabolome Souhaila Bouatra1, Farid Aziat1, Rupasri Mandal1, An Chi Guo2, Michael R. Wilson2, Craig Knox2, Trent C. Bjorndahl1, Ramanarayan Krishnamurthy1, Fozia Saleem1, Philip Liu1, Zerihun T. Dame1, Jenna Poelzer1, Jessica Huynh1, Faizath S. Yallou1, Nick Psychogios3, Edison Dong1, Ralf Bogumil4, Cornelia Roehring4, David S. Wishart1,2,5* 1 Department of Biological Sciences, University of Alberta, Edmonton, Alberta, Canada, 2 Department of Computing Sciences, University of Alberta, Edmonton, Alberta, Canada, 3 Cardiovascular Research Center, Massachusetts General Hospital, Harvard Medical School, Boston, Massachusetts, United States of America, 4 BIOCRATES Life Sciences AG, Innsbruck, Austria, 5 National Institute for Nanotechnology, Edmonton, Alberta, Canada Abstract Urine has long been a ‘‘favored’’ biofluid among metabolomics researchers. It is sterile, easy-to-obtain in large volumes, largely free from interfering proteins or lipids and chemically complex. However, this chemical complexity has also made urine a particularly difficult substrate to fully understand. As a biological waste material, urine typically contains metabolic breakdown products from a wide range of foods, drinks, drugs, environmental contaminants, endogenous waste metabolites and bacterial by-products. Many of these compounds are poorly characterized and poorly understood. In an effort to improve our understanding of this biofluid we have undertaken a comprehensive, quantitative, metabolome-wide characterization of human urine. This involved both computer-aided literature mining and comprehensive, quantitative experimental assessment/validation. The experimental portion employed NMR spectroscopy, gas chromatography mass spectrometry (GC-MS), direct flow injection mass spectrometry (DFI/LC-MS/MS), inductively coupled plasma mass spectrometry (ICP-MS) and high performance liquid chromatography (HPLC) experiments performed on multiple human urine samples.
    [Show full text]
  • Wine and Grape Polyphenols — a Chemical Perspective
    Wine and grape polyphenols — A chemical perspective Jorge Garrido , Fernanda Borges abstract Phenolic compounds constitute a diverse group of secondary metabolites which are present in both grapes and wine. The phenolic content and composition of grape processed products (wine) are greatly influenced by the technological practice to which grapes are exposed. During the handling and maturation of the grapes several chemical changes may occur with the appearance of new compounds and/or disappearance of others, and con- sequent modification of the characteristic ratios of the total phenolic content as well as of their qualitative and quantitative profile. The non-volatile phenolic qualitative composition of grapes and wines, the biosynthetic relationships between these compounds, and the most relevant chemical changes occurring during processing and storage will be highlighted in this review. 1. Introduction Non-volatile phenolic compounds and derivatives are intrinsic com-ponents of grapes and related products, particularly wine. They constitute a heterogeneous family of chemical compounds with several compo-nents: phenolic acids, flavonoids, tannins, stilbenes, coumarins, lignans and phenylethanol analogs (Linskens & Jackson, 1988; Scalbert, 1993). Phenolic compounds play an important role on the sensorial characteris-tics of both grapes and wine because they are responsible for some of organoleptic properties: aroma, color, flavor, bitterness and astringency (Linskens & Jackson, 1988; Scalbert, 1993). The knowledge of the relationship between the quality of a particu-lar wine and its phenolic composition is, at present, one of the major challenges in Enology research. Anthocyanin fingerprints of varietal wines, for instance, have been proposed as an analytical tool for authen-ticity certification (Kennedy, 2008; Kontoudakis et al., 2011).
    [Show full text]
  • Revised Group Additivity Values for Enthalpies of Formation (At 298 K) of Carbon– Hydrogen and Carbon–Hydrogen–Oxygen Compounds
    Revised Group Additivity Values for Enthalpies of Formation (at 298 K) of Carbon– Hydrogen and Carbon–Hydrogen–Oxygen Compounds Cite as: Journal of Physical and Chemical Reference Data 25, 1411 (1996); https://doi.org/10.1063/1.555988 Submitted: 17 January 1996 . Published Online: 15 October 2009 N. Cohen ARTICLES YOU MAY BE INTERESTED IN Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties The Journal of Chemical Physics 29, 546 (1958); https://doi.org/10.1063/1.1744539 Critical Evaluation of Thermochemical Properties of C1–C4 Species: Updated Group- Contributions to Estimate Thermochemical Properties Journal of Physical and Chemical Reference Data 44, 013101 (2015); https:// doi.org/10.1063/1.4902535 Estimation of the Thermodynamic Properties of Hydrocarbons at 298.15 K Journal of Physical and Chemical Reference Data 17, 1637 (1988); https:// doi.org/10.1063/1.555814 Journal of Physical and Chemical Reference Data 25, 1411 (1996); https://doi.org/10.1063/1.555988 25, 1411 © 1996 American Institute of Physics for the National Institute of Standards and Technology. Revised Group Additivity Values for Enthalpies of Formation (at 298 K) of Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds N. Cohen Thermochemical Kinetics Research, 6507 SE 31st Avenue, Portland, Oregon 97202-8627 Received January 17, 1996; revised manuscript received September 4, 1996 A program has been undertaken for the evaluation and revision of group additivity values (GAVs) necessary for predicting, by means of Benson's group additivity method, thermochemical properties of organic molecules. This review reports on the portion of that program dealing with GAVs for enthalpies of formation at 298.15 K (hereinafter abbreviated as 298 K) for carbon-hydrogen and carbon-hydrogen-oxygen compounds.
    [Show full text]
  • Modeling of the Partial Oxidation of Glycerol by Estimation of Its Transfer Function
    MATEC Web of Conferences 76, 04033 (2016) DOI: 10.1051/matecconf/20167604033 CSCC 2016 Modeling of the partial oxidation of glycerol by estimation of its transfer function Juan Carlos Beltrán-Prieto1,a, Karel Kolomazník1, Roman Slavík2 1 Department of Automation and Control Engineering, Faculty of Applied Informatics, Tomas Bata University in Zlín, nám. T. G. Masaryka 5555, 760 01 Zlín, Czech Republic 2 Department of Environmental Engineering Protection, Faculty of Technology, Tomas Bata University in Zlín, nám. T. G. Masaryka 275, 762 72 Zlín, Czech Republic Abstract. The reaction pathway for the conversion of glycerol into different products, namely glyceraldehyde, glyceric acid, glycolic acid, mesoxalic acid and tartronic acid was studied by means of electrochemistry. Multiple Pulse Amperometry technique was used to control the potential during the electrooxidation reaction. The estimation of the transfer function was realized on the basis of dynamic models for the oxidation reaction. The equations obtained in the s-domain were expressed in the time domain using Inverse Laplace transformation to describe the variation of glycerol and products concentration. 1 Introduction Analysis of reaction products formed during the sustained electrolysis was performed by High The partial oxidation of glycerol via heterogeneous redox Performance Liquid Chromatography (HPLC). Multiple reaction is a process that is carried out under mild pulse amperometry technique was used to control the conditions. This allows the minimization of energy waste potential during the electrooxidation reaction. Proposal of and by-products generation. This process has been a reaction pathway was performed in order to determine intensively studied by several authors [1–7]. In the rate constants, followed by the estimation of the mentioned works, glyceric acid, CO2, hydroxypyruvate, transfer function calculated on the basis of dynamic tartronic acid, mesoxalic acid, glyceraldehyde, or formic models for the anodic oxidation.
    [Show full text]
  • Molecular Docking Study on Several Benzoic Acid Derivatives Against SARS-Cov-2
    molecules Article Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2 Amalia Stefaniu *, Lucia Pirvu * , Bujor Albu and Lucia Pintilie National Institute for Chemical-Pharmaceutical Research and Development, 112 Vitan Av., 031299 Bucharest, Romania; [email protected] (B.A.); [email protected] (L.P.) * Correspondence: [email protected] (A.S.); [email protected] (L.P.) Academic Editors: Giovanni Ribaudo and Laura Orian Received: 15 November 2020; Accepted: 1 December 2020; Published: 10 December 2020 Abstract: Several derivatives of benzoic acid and semisynthetic alkyl gallates were investigated by an in silico approach to evaluate their potential antiviral activity against SARS-CoV-2 main protease. Molecular docking studies were used to predict their binding affinity and interactions with amino acids residues from the active binding site of SARS-CoV-2 main protease, compared to boceprevir. Deep structural insights and quantum chemical reactivity analysis according to Koopmans’ theorem, as a result of density functional theory (DFT) computations, are reported. Additionally, drug-likeness assessment in terms of Lipinski’s and Weber’s rules for pharmaceutical candidates, is provided. The outcomes of docking and key molecular descriptors and properties were forward analyzed by the statistical approach of principal component analysis (PCA) to identify the degree of their correlation. The obtained results suggest two promising candidates for future drug development to fight against the coronavirus infection. Keywords: SARS-CoV-2; benzoic acid derivatives; gallic acid; molecular docking; reactivity parameters 1. Introduction Severe acute respiratory syndrome coronavirus 2 is an international health matter. Previously unheard research efforts to discover specific treatments are in progress worldwide.
    [Show full text]
  • TUTU-DISSERTATION.Pdf (1.842Mb)
    SYNTHESIS OF HEPTAKIS-2-O-SULFO-CYCLOMALTOHEPTAOSE, A SINGLE-ISOMER CHIRAL RESOLVING AGENT FOR ENANTIOMER SEPARATIONS IN CAPILLARY ELECTROPHORESIS A Dissertation by EDWARD TUTU Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY December 2010 Major Subject: Chemistry SYNTHESIS OF HEPTAKIS-2-O-SULFO-CYCLOMALTOHEPTAOSE, A SINGLE-ISOMER CHIRAL RESOLVING AGENT FOR ENANTIOMER SEPARATIONS IN CAPILLARY ELECTROPHORESIS A Dissertation by EDWARD TUTU Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Approved by: Chair of Committee, Gyula Vigh Committee Members, David H. Russell Emile A. Schweikert Surya Waghela Head of Department, David H. Russell December 2010 Major Subject: Chemistry iii ABSTRACT Synthesis of Heptakis-2-O-Sulfo-Cyclomaltoheptaose, a Single-Isomer Chiral Resolving Agent for Enantiomer Separations in Capillary Electrophoresis. (December 2010) Edward Tutu, B.S., University of Cape Coast; M.S., University of Minnesota Chair of Advisory Committee: Dr. Gyula Vigh Single-isomer sulfated cyclodextrins (SISCDs) have proven to be reliable, effective, robust means for separation of enantiomers by capillary electrophoresis (CE). SISCD derivatives used as chiral resolving agents in CE can carry the sulfo groups either at the C2, C3 or C6 positions of the glucopyranose subunits which provides varied intermolecular interactions to bring about favorable enantioselectivities. The first single-isomer, sulfated β-CD that carries the sulfo group at the C2 position, the sodium salt of heptakis(2-O-sulfo-3-O-methyl-6-O- acetyl)cyclomaltoheptaose (HAMS) has been synthesized.
    [Show full text]