cis-Homoaconitic acid | 7279-64-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: cis-Homoaconitic acid
• 英文别名: homo-cis-aconitate；homoaconitic acid；cis-Homoaconitsaeure；But-1-ene-1,2,4-tricarboxylic acid；(Z)-but-1-ene-1,2,4-tricarboxylic acid
• CAS: 7279-64-3
• 化学式: C₇H₈O₆
• 分子量: 188.137
• InChiKey: BJYPZFUWWJSAKC-ARJAWSKDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  cis-Homoaconitic acid 在 2-环己胺基乙磺酸 、 potassium chloride 、 potassium hydroxide 作用下， 生成 (1RS,2SR)-1-hydroxy-butane-1,2,4-tricarboxylic acid
  参考文献：
  名称：

  Substrate Specificity Determinants of the Methanogen Homoaconitase Enzyme: Structure and Function of the Small Subunit^,

  摘要：

  The aconitase family of hydro-lyase enzymes includes three classes of proteins that catalyze the isomerization of alpha-hydroxy acids to beta-hydroxy acids. Besides aconitase, isopropylmalate isomerase (IPMI) proteins specifically catalyze the isomerization of alpha,beta-dicarboxylates with hydrophobic gamma-chain groups, and homoaconitase (HACN) proteins catalyze the isomerization of tricarboxylates with variable chain length gamma-carboxylate groups. These enzymes' stereospecific hydro-lyase activities make them attractive catalysts to produce diastereomers from unsaturated precursors. However, sequence similarity and convergent evolution among these proteins lead to widespread misannotation and uncertainty about gene function. To Find the substrate specificity determinants of homologous IPMI and HACN proteins from Methanocaldococcus jannaschii, the small-subunit HACN protein (MJ1271) was crystallized for X-ray diffraction. The Structural model showed characteristic residues in a flexible loop region between alpha 2 and alpha 3 that distinguish HACN from IPMI and aconitase proteins. Site-directed mutagenesis of MJ1271 produced loop-region variant proteins that were reconstituted with wild-type MJ1003 large-subunit protein. The heteromers formed promiscuous hydro-lyases with reduced activity but broader substrate specificity. Both R26K and R26V variants formed relatively efficient IPMI enzymes, while the T27A variant had uniformly lower specificity constants for both IPMI and HACN substrates. The R26V T27Y variant resembles the MJ1277 IPMI small subunit in its flexible loop sequence but demonstrated the broad substrate specificity of the R26V variant. These mutations may reverse the evolution of HACN activity from an ancestral IPMI gene, demonstrating the evolutionary potential for promiscuity in hydro-lyase enzymes. Understanding these specificity determinants enables the functional reannotation of paralogous HACN and IPMI genes in numerous genome sequences. These structural and kinetic results will help to engineer new stereospecific hydro-lyase enzymes for chemoenzymatic syntheses.

  DOI：

  10.1021/bi901766z
• 作为产物：
  描述：

  di-tert-butyl 2-oxopentanedioate 在 碘代三甲硅烷 、 sodium hydride 作用下， 以 四氯化碳 为溶剂， 反应 3.58h， 生成 cis-Homoaconitic acid
  参考文献：
  名称：

  Massoudi, Hosseine H.; Cantacuzene, Daniele; Wakselman, Claude, Synthesis, 1983, # 12, p. 1010 - 1012

  摘要：

  DOI：

文献信息

• Two paste-type glass ionomer cement
  申请人：Takano Satosi

  公开号：US20060247330A1

  公开（公告）日：2006-11-02

  An object of the present invention is to provide a paste-type cement composition which while retaining adhesion to tooth substance, biocompatibility, surface curability and fluorine sustained-releasability which are the characteristics derived from the conventional glass ionomer cement, reduces water sensitivity which is shortcoming of the conventional glass ionomer cement, enables simple mixing operation, does not adversely affect on the various properties of a cured cement depending on a difference in operators or a skill degree, and can afford various stable properties. There is provided a two paste-type glass ionomer cement comprising a resin-based paste containing a hydrophobic polymerizable monomer and a polymer of acidic group-containing polymerizable monomers which are insoluble to each other, and a water-based paste containing a hydrophilic polymerizable monomer and water which are soluble to each other, in which an acid reactive filler is contained in at least one of pastes.

  本发明的一个目的是提供一种浆糊型水泥组合物，该组合物在保持对牙齿物质的粘附性、生物相容性、表面可固化性和氟释放性这些传统玻璃离子水泥的特性的同时，减少了传统玻璃离子水泥的水敏感性这一缺点，实现了简单的混合操作，不会对已固化水泥的各种性质产生不利影响，不会受到操作者差异或技能水平的影响，并且可以提供各种稳定的性质。提供了一种双浆糊型玻璃离子水泥，包括一种含有疏水性可聚合单体和含有酸性基团可聚合单体聚合物的树脂基浆糊，这些单体在彼此之间不溶解，以及一种含有亲水性可聚合单体和水的水基浆糊，这些单体在彼此之间可溶解，其中至少有一个浆糊中含有酸反应填料。
• PREPARATION OF ADIPIC ACID
  申请人：Raemakers-Franken Petronella Catharina

  公开号：US20120028320A1

  公开（公告）日：2012-02-02

  The invention relates to a method for preparing adipic acid, comprising converting alpha-ketoglutaric acid (AKG) into alpha-ketoadipic acid (AKA), converting alpha-ketoadipic acid into alpha-ketopimelic acid (AKP), converting alpha-ketopimelic acid into 5-formylpentanoic acid (5-FVA), and converting 5-formylpentanoic acid into adipic acid, wherein at least one of these conversions is carried out using a heterologous biocatalyst.The invention further relates to a heterologous cell, comprising one or more heterologous nucleic acid sequences encoding one or more heterologous enzymes capable of catalysing at least one reaction step in said method.

  本发明涉及一种制备己二酸的方法，包括将α-酮戊二酸转化为α-酮己二酸，将α-酮己二酸转化为α-酮庚二酸，将α-酮庚二酸转化为5-甲酰戊酸，将5-甲酰戊酸转化为己二酸，其中至少有一种转化是使用异源生物催化剂进行的。本发明还涉及一种异源细胞，包括一个或多个异源核酸序列，编码能够催化所述方法中至少一个反应步骤的一个或多个异源酶。
• BIOLOGICAL SYNTHESIS OF DIFUNCTIONAL ALKANES FROM CARBOHYDRATE FEEDSTOCKS
  申请人：Celexion, LLC

  公开号：US20140206069A1

  公开（公告）日：2014-07-24

  Aspects of the invention relate to methods for the production of difunctional alkanes in host cells. In particular, aspects of the invention describe components of genes associated with the difunctional alkane production from carbohydrate feedstocks in host cells. More specifically, aspects of the invention describe metabolic pathways for the production of adipic acid, aminocaproic acid, caprolactam, and hexamethylenediamine via 2-ketopimelic acid.

  本发明涉及在宿主细胞中生产二官能烷的方法。具体而言，本发明描述了与碳水化合物原料在宿主细胞中生产二官能烷相关的基因组成部分。更具体地，本发明描述了通过2-酮基脂肪酸代谢途径生产己二酸、氨基己酸、己内酰胺和六亚甲基二胺的代谢途径。
• 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。
• Compositions and methods for modeling saccharomyces cerevisiae metabolism
  申请人：The Regents of The University of California

  公开号：EP2463654A1

  公开（公告）日：2012-06-13

  The invention provides an in silica model for determining a S. cerevisiae physiological function. The model includes a data structure relating a plurality of S. cerevisiae reactants to a plurality of S. cerevisiae reactions, a constraint set for the plurality of S. cerevisiae reactions, and commands for determining a distribution of flux through the reactions that is predictive of a S. cerevisiae physiological function. A model of the invention can further include a gene database containing information characterizing the associated gene or genes. The invention further provides methods for making an in silica S. cerevisiae model and methods for determining a S. cerevisiae physiological function using a model of the invention. The invention provides an in silica model for determining a S. cerevisiae physiological function. The model includes a data structure relating a plurality of S. cerevisiae reactants to a plurality of S. cerevisiae reactions, a constraint set for the plurality of S. cerevisiae reactions, and commands for determining a distribution of flux through the reactions that is predictive of a S. cerevisiae physiological function. A model of the invention can further include a gene database containing information characterizing the associated gene or genes. The invention further provides methods for making an in silica S. cerevisiae model and methods for determining a S. cerevisiae physiological function using a model of the invention.

  本发明提供了一种用于确定酿酒葡萄孢菌生理功能的硅胶模型。该模型包括一个将多个酿酒葡萄孢反应物与多个酿酒葡萄孢反应相关联的数据结构、多个酿酒葡萄孢反应的约束集，以及用于确定通过反应的通量分布的指令，该通量分布可预测酿酒葡萄孢的生理功能。本发明的模型可进一步包括一个基因数据库，其中包含表征相关基因的信息。本发明进一步提供了硅胶中酿酒葡萄孢模型的制作方法和使用本发明模型确定酿酒葡萄孢生理功能的方法。本发明提供了一种用于确定酿酒葡萄孢菌生理功能的硅胶模型。该模型包括将多个酿酒葡萄孢反应物与多个酿酒葡萄孢反应相关联的数据结构、多个酿酒葡萄孢反应的约束集，以及用于确定通过反应的通量分布的指令，该通量分布可预测酿酒葡萄孢的生理功能。本发明的模型可进一步包括一个基因数据库，其中包含表征相关基因的信息。本发明进一步提供了制作硅胶葡萄孢菌模型的方法和使用本发明模型确定葡萄孢菌生理功能的方法。