左旋水苏碱 | 515-25-3

• 物质功能分类: 天然产物 - 生物碱
• 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
• 中文名称: 左旋水苏碱
• 中文别名: 北通水苏碱
• 英文名称: Betonicine
• 英文别名: (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
• CAS: 515-25-3
• 化学式: C7H13NO3
• mdl: MFCD00063554
• 分子量: 159.18
• InChiKey: MUNWAHDYFVYIKH-RITPCOANSA-N

物化性质

• 熔点：
  246-248°C
• 比旋光度：
  D20 -34.2° (c = 1.0)
• 沸点：
  284.67°C (rough estimate)
• 密度：
  1.2013 (rough estimate)
• LogP：
  -4.240 (est)
• 物理描述：
  Solid

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  60.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 安全说明：
  S22,S24/25
• WGK Germany：
  3
• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  左旋水苏碱 生成 水苏碱
  参考文献：
  名称：

  Discovery of new enzymes and metabolic pathways by using structure and genome context

  摘要：

  -dopamine (cis-4-dopamine)的代谢途径。

  DOI：

  10.1038/nature12576

文献信息

• METHODS AND COMPOSITIONS FOR TREATING INFECTION
  申请人：UNIVERSITY OF ROCHESTER

  公开号：US20150238473A1

  公开（公告）日：2015-08-27

  Provided herein are compositions and methods for treating or preventing infection.

  本文提供了用于治疗或预防感染的组合物和方法。
• Prediction and Biochemical Demonstration of a Catabolic Pathway for the Osmoprotectant Proline Betaine
  作者：Ritesh Kumar、Suwen Zhao、Matthew W. Vetting、B. McKay Wood、Ayano Sakai、Kyuil Cho、José Solbiati、Steven C. Almo、Jonathan V. Sweedler、Matthew P. Jacobson、John A. Gerlt、John E. Cronan

  DOI：10.1128/mbio.00933-13

  日期：2014.2.28

  Through the use of genetic, enzymatic, metabolomic, and structural analyses, we have discovered the catabolic pathway for proline betaine, an osmoprotectant, in Paracoccus denitrificans and Rhodobacter sphaeroides . Genetic and enzymatic analyses showed that several of the key enzymes of the hydroxyproline betaine degradation pathway also function in proline betaine degradation. Metabolomic analyses detected each of the metabolic intermediates of the pathway. The proline betaine catabolic pathway was repressed by osmotic stress and cold stress, and a regulatory transcription factor was identified. We also report crystal structure complexes of the P. denitrificans HpbD hydroxyproline betaine epimerase/proline betaine racemase with l -proline betaine and cis -hydroxyproline betaine.

  IMPORTANCE At least half of the extant protein annotations are incorrect, and the errors propagate as the number of genome sequences increases exponentially. A large-scale, multidisciplinary sequence- and structure-based strategy for functional assignment of bacterial enzymes of unknown function has demonstrated the pathway for catabolism of the osmoprotectant proline betaine.

  摘要 通过使用基因、酶、代谢组和结构分析，我们发现了脯氨酸甜菜碱（一种渗透保护剂）在 脱硝副球菌 和 的分解途径。 .遗传学和酶学分析表明，羟脯氨酸甜菜碱降解途径中的几种关键酶也在脯氨酸甜菜碱降解中发挥作用。代谢组分析检测到了该途径的每个代谢中间产物。脯氨酸甜菜碱分解途径受到渗透胁迫和冷胁迫的抑制，并确定了一个调控转录因子。我们还报告了 HpbD HpbD 羟脯氨酸甜菜碱外氨酶/脯氨酸甜菜碱消旋酶与 l -脯氨酸甜菜碱和 顺式 -羟脯氨酸甜菜碱。 重要意义 现存蛋白质注释中至少有一半是不正确的，而且随着基因组序列数量的指数级增长，错误也在不断扩大。一种基于序列和结构的大规模、多学科的细菌未知功能酶功能分配策略证明了渗透保护剂脯氨酸甜菜碱的分解途径。
• NMR imaging with Mn(II) coordination compositions
  申请人：SALUTAR, INC.

  公开号：EP0308983A2

  公开（公告）日：1989-03-29

  Enhanced T₁ and T₂ relaxation in NMRI is obtained with solutions of non-chelate coordination compounds of the formula: [Mn(II)(H₂O)mA1nA2oA3pA4q]+a(Y,Zr)-a In the formula, A1, A2, A3 and A4 are the same of different amino-substituted carboxylic acid groups having from 2 to 18 carbons; Y and Z are each the same or a different anion of a pharmaceutically acceptable inorganic acid or an organic carboxylic acid having from 2 to 18 carbons; a is valence of the ions; m, n, o, p, and q are each 1 or 0, (m + n + o + p + q) = 4, and (n + o + p + q) is preferably from 1 to 3; and r is 1, and if Y is a multivalent anion, r is 0 or 1. The solution has a pH within the range of from 4 to 9.5, preferably from 5 to 7, and optimally from 5 to 6.5, and for parenteral administration, a coordination compound concentration of from 0.5 to 4.0 wt%. Preferably, n is from 1 to 3, optimally from 2-4, and most optimally from 2 to 3, and Y and Z are monovalent. For example Y is preferably an anion of an aliphatic carboxylic acid having from 2 to 6 carbons such as acetic, propionic, n-butyric acid, isobutyric acid, valeric acid, isovaleric acid, pivalic acid or gluconic acid, and Z is an inorganic anion such as chloride or sulfate. A1, A2, A3 and A4 are preferably α-amino acids having from 2 to 6 carbons such as glycine.

  利用式中的非螯合物配位化合物溶液，可以增强 NMRI 中的 T₁ 和 T₂ 弛豫： [Mn(II)(H₂O)mA1nA2oA3pA4q]+a(Y,Zr)-a 式中 A1、A2、A3 和 A4 是具有 2 至 18 个碳原子的相同或不同的氨基取代的羧酸基团； Y 和 Z 分别是相同或不同的药学上可接受的无机酸阴离子或具有 2 至 18 个碳原子的有机羧酸阴离子； a 是离子的化合价； m、n、o、p 和 q 各为 1 或 0，（m + n + o + p + q）= 4，（n + o + p + q）最好为 1 至 3；以及 r 为 1，如果 Y 是多价阴离子，则 r 为 0 或 1。 溶液的 pH 值范围为 4 至 9.5，优选 5 至 7，最佳为 5 至 6.5，对于肠外给药，配位化合物的浓度为 0.5 至 4.0 wt%。n 最好为 1 至 3，最佳为 2 至 4，最理想为 2 至 3，Y 和 Z 为一价。例如，Y 最好是具有 2 至 6 个碳原子的脂肪族羧酸的阴离子，如乙酸、丙酸、正丁酸、异丁酸、戊酸、异戊酸、特戊酸或葡萄糖酸，Z 是无机阴离子，如氯化物或硫酸盐。A1、A2、A3 和 A4 最好是具有 2 至 6 个碳原子的 α-氨基酸，如甘氨酸。
• BIOMARKERS FOR THE DIAGNOSIS OF INFLAMMATION-RELATED DISEASES
  申请人：UNIVERSITE DE BORDEAUX

  公开号：EP3229026A1

  公开（公告）日：2017-10-11

  The invention relates to new biomarkers for the diagnosis of inflammation-related diseases.

  本发明涉及用于诊断炎症相关疾病的新生物标记物。
• MARKER FOR ASSESSING SENSITIVITY TO COMBINATION ANTICANCER DRUG
  申请人：Keio University

  公开号：EP3858344A1

  公开（公告）日：2021-08-04

  Provided is a marker for determining sensitivity to an anti-cancer agent early after the start of treatment with the anti-cancer agent. The present invention provides a marker for determining sensitivity to an anti-cancer agent early after the start of treatment with the anti-cancer agent, the anti-cancer agent comprising oxaliplatin or a salt thereof, fluorouracil or a salt thereof, and levofolinate or a salt thereof, the marker comprising one or more molecules selected from the group consisting of 2AMAD, 2ABA, 2CYPR, 50PRO, 6AHXA, ADEN, ASP, BETNC, CARB, CSSG, DOPM, GGLCY, GSSG, HYPT, METSF, N6MDA, NOMTR, PHEP, PRO and RIB5P.

  本发明提供了一种标记物，用于在抗癌剂治疗开始后早期确定对该抗癌剂的敏感性。本发明提供了一种用于在抗癌剂治疗开始后早期确定对抗癌剂敏感性的标记物，抗癌剂包括奥沙利铂或其盐类、氟尿嘧啶或其盐类以及左亚叶酸或其盐类、本发明的标记物包括一种或多种分子，这些分子选自由 2AMAD、2ABA、2CYPR、50PRO、6AHXA、ADEN、ASP、BETNC、CARB、CSSG、DOPM、GGLCY、GSSG、HYPT、METSF、N6MDA、NOMTR、PHEP、PRO 和 RIB5P 组成的组。