palmit-2,3-enoyl-CoA | 75878-93-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: palmit-2,3-enoyl-CoA
• 英文别名: hexadec-2-enoyl-CoA；S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadec-2-enethioate
• CAS: 75878-93-2
• 化学式: C₃₇H₆₄N₇O₁₇P₃S
• 分子量: 1003.94
• InChiKey: JUPAQFRKPHPXLD-BBECNAHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  65
• 可旋转键数：
  33
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  389
• 氢给体数：
  9
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  palmit-2,3-enoyl-CoA 、 crotonyl-CoA 在 Chitinophaga pinensis DSM 2588 His⁶-DarB fusion protein 、 E_. coli FadB 、 β-烟酰胺腺嘌呤二核苷酸 、 水 作用下， 反应 18.0h， 生成 、
  参考文献：
  名称：

  广泛存在的酮合酶催化 1,3-环己二酮和间苯二酚的形成

  摘要：

  被忽视，但普遍存在！一类新的酮合酶 (DarB) 涉及 1,3-环己二酮和二烷基间苯二酚的生物合成，已被鉴定并详细表征。在包括几种病原体在内的 89 种不同细菌中存在同源物，表明 DarB 以及相应的天然产物可能广泛存在，从而提供了一条新的但迄今为止被忽视的天然产物途径。

  DOI：

  10.1002/anie.201210116
• 作为产物：
  描述：

  棕榈酰辅酶A,钾盐 在 Micrococcus luteus acyl-coenzyme A oxidase 、 辅酶 A 、 腺嘌呤黄素 作用下， 反应 3.5h， 生成 palmit-2,3-enoyl-CoA
  参考文献：
  名称：

  广泛存在的酮合酶催化 1,3-环己二酮和间苯二酚的形成

  摘要：

  被忽视，但普遍存在！一类新的酮合酶 (DarB) 涉及 1,3-环己二酮和二烷基间苯二酚的生物合成，已被鉴定并详细表征。在包括几种病原体在内的 89 种不同细菌中存在同源物，表明 DarB 以及相应的天然产物可能广泛存在，从而提供了一条新的但迄今为止被忽视的天然产物途径。

  DOI：

  10.1002/anie.201210116

文献信息

• (3R)-HYDROXYACYL-ACP DEHYDRATASE ENZYMES USED IN THE BIOSYNTHESIS OF MYCOLIC ACIDS AND USE OF SAME FOR SCREENING ANTIBIOTICS
  申请人：Quemard Annaik

  公开号：US20100143940A1

  公开（公告）日：2010-06-10

  The invention relates to (3R)-hydroxyacyl-ACP dehydratase enzymes involved in the biosynthesis of mycolic acids, and to the use of same for screening antibiotics, medicaments that can be used to treat infections in humans or in animals, caused by Corynebacterineae , more specifically infections caused by pathogenic mycobacteria ( Mycobacterium tuberculosis, M. africanum, M. leprae, M. ulcerans, M. microti, M. bovis, M. abscissus, M. avium, M. fortuitum, M. kansasii . . . ), and infections caused by other genera such as Nocardia, Rhodococcus, Gordona . . .

  本发明涉及参与肌酸酰基载体脱水酶酶的生物合成的3R-羟基酰基-ACP脱水酶酶，以及将其用于筛选抗生素、治疗人类或动物感染的药物，这些感染是由科林氏杆菌科引起的，更具体地说是由致病性分枝杆菌（结核分枝杆菌、非洲结核分枝杆菌、麻风分枝杆菌、溃疡分枝杆菌、小鼠结核分枝杆菌、牛分枝杆菌、阿布西斯分枝杆菌、鸟分枝杆菌、偶然分枝杆菌、堪萨斯分枝杆菌等）和其他属（如诺卡氏菌、红球菌、戈多纳菌等）引起的感染。
• Probe compound for detecting and isolating enzymes and means and methods using the same
  申请人：Helmholtz-Zentrum für Infektionsforschung GmbH

  公开号：EP2230312A1

  公开（公告）日：2010-09-22

  The present invention relates to a probe compound that can comprise any substrate or metabolite of an enzymatic reaction in addition to an indicator component, such as, for example, a fluorescence dye, or the like. Moreover, the present invention relates to means for detecting enzymes in form of an array, which comprises any number of probe compounds of the invention which each comprise a different metabolite of interconnected metabolites representing the central pathways in all forms of life. Moreover, the present invention relates to a method for detecting enzymes involving the application of cell extracts or the like to the array of the invention which leads to reproducible enzymatic reactions with the substrates. These specific enzymatic reactions trigger the indicator (e.g. a fluorescence signal) and bind the enzymes to the respective cognate substrates. Moreover, the invention relates to means for isolating enzymes in form of nanoparticles coated with the probe compound of the invention. The immobilisation of the cognate substrates or metabolites on the surface of nanoparticles by means of the probe compounds allows capturing and isolating the respective enzyme, e.g. for subsequent sequencing.

  本发明涉及一种探针化合物，它可以包括酶反应的任何底物或代谢物，此外还包括指示成分，例如荧光染料或类似物。此外，本发明还涉及以阵列形式检测酶的方法，该阵列由任意数量的本发明探针化合物组成，每种探针化合物由代表所有生命形式中中心途径的相互关联的代谢物中的不同代谢物组成。此外，本发明还涉及一种检测酶的方法，该方法涉及将细胞提取物或类似物应用于本发明的阵列，从而导致与底物发生可重复的酶反应。这些特定的酶反应会触发指示剂（如荧光信号），并将酶与各自的同源底物结合。此外，本发明还涉及以涂覆有本发明探针化合物的纳米颗粒形式分离酶的方法。通过探针化合物将同源底物或代谢物固定在纳米颗粒表面，可以捕获和分离相应的酶，例如用于后续测序。
• Methods of expressing products in mammalian cells
  申请人：Intrexon CEU, INC.

  公开号：US10000770B2

  公开（公告）日：2018-06-19

  The invention relates to newly identified selectable marker systems, cells for use in a selectable marker system, and methods for using the selectable marker systems.

  本发明涉及新发现的可选择标记系统、用于可选择标记系统的细胞以及使用可选择标记系统的方法。
• Multicellular metabolic models and methods
  申请人：Famili Imandokht

  公开号：US20060147899A1

  公开（公告）日：2006-07-06

  The invention provides a computer readable medium or media, having: (a) a first data structure relating a plurality of reactants to a plurality of reactions from a first cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (b) a second data structure relating a plurality of reactants to a plurality of reactions from a second cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (c) a third data structure relating a plurality of intra-system reactants to a plurality of intra-system reactions between said first and second cells, each of said intra-system reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (d) a constraint set for said plurality of reactions for said first, second and third data structures, and (e) commands for determining at least one flux distribution that minimizes or maximizes an objective function when said constraint set is applied to said first and second data structures, wherein said at least one flux distribution is predictive of a physiological function of said first and second cells. The first, second and third data structures also can include a plurality of data structures. Additionally provided is a method for predicting a physiological function of a multicellular organism. The method includes: (a) providing a first data structure relating a plurality of reactants to a plurality of reactions from a first cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (b) providing a second data structure relating a plurality of reactants to a plurality of reactions from a second cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (c) providing a third data structure relating a plurality of intra-system reactants to a plurality of intra-system reactions between said first and second cells, each of said intra-system reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (d) providing a constraint set for said plurality of reactions for said first, second and third data structures; (e) providing an objective function, and (f) determining at least one flux distribution that minimizes or maximizes an objective function when said constraint set is applied to said first and second data structures, wherein said at least one flux distribution is predictive of a physiological function of said first and second cells.
• Metabolomics-Based Identification of Disease-Causing Agents
  申请人：Skolnick Jeffrey

  公开号：US20110246081A1

  公开（公告）日：2011-10-06

  A method, computer-readable medium, and system for identifying one or more metabolites associated with a disease, comprising: comparing gene expression data from diseased cells to gene expression data from control cells in order to deduce genes that are differentially-regulated in the diseased cells relative to the control cells; based on enzyme function and pathway data for all human metabolites that utilize the genes that are differentially-regulated in the disease cells, identifying one or more metabolites whose intracellular levels are higher or lower in diseased cells than in control cells, and thereby associating the one or more metabolites with the disease.