马尿酸-d5 | 53518-98-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 马尿酸-d5
• 中文别名: 马尿酸-D5氘代
• 英文名称: [phenyl-2H5]-hippuric acid
• 英文别名: (2)H5-hippuric acid；N-pentadeuteriobenzoyl-glycine；N-benzoyl-d5-glycine；2-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]acetic acid
• CAS: 53518-98-2
• 化学式: C₉H₉NO₃
• 分子量: 184.136
• InChiKey: QIAFMBKCNZACKA-RALIUCGRSA-N

物化性质

• 熔点：
  186-192 °C
• 溶解度：
  可溶于水基（轻微）、DMSO（轻微）、甲醇（轻微、加热）

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  马尿酸-d5 、 α-溴-2,3,4,5,6-五氟甲基苯酸酯 在 四丁基硫酸氢铵 作用下， 以 phosphate buffer 、 二氯甲烷 为溶剂， 反应 0.33h， 生成
  参考文献：
  名称：

  Quantitation of phenylalanine and itstrans-cinnamic, benzoic and hippuric acid metabolites in biological fluids in a single GC-MS analysis

  摘要：

  我们描述了一种灵敏、简单和方便的稳定同位素稀释测定法，该测定法用于研究苯丙酮尿症（PKU）小鼠体内稳定同位素标记的苯丙氨酸（Phe）的内源性代谢。含有内源性和给药标记 Phe 的小鼠尿液和血浆以及具有不同标记模式的内标 Phe 会通过原位重氮化转化为 2-氯-3-苯基丙酸（CPP）。然后用单一溶剂萃取法分离出 CPP 的同素异形体、PAL 从 Phe 生成的反式肉桂酸（TCA）以及 TCA 代谢物苯甲酸和马尿酸。这种方法无需在第二份等分样品上对 Phe 进行单独的离子交换分离步骤，也无需进行单独的 GC-MS 分析。提取的 CPP 和 Phe 代谢物通过转化为五氟苄基酯和电子捕获负离子气相色谱-质谱（GC-MS）进行一次性分析。估计定量下限为 0.1 µM。Copyright © 2007 John Wiley & Sons, Ltd. All Rights Reserved.

  DOI：

  10.1002/jms.1218
• 作为产物：
  描述：

  苯甲酰氯-D5 、 2-胺基乙酸乙酯 生成 马尿酸-d5
  参考文献：
  名称：

  A comparison of 1H8-and 2H8-toluene toxicokinetics in men

  摘要：

  1. To examine the bioequivalence of an isotope-labelled tracer to study toxicant disposition, we conducted 33 controlled human exposures to a mixture of 50 ppm 1H8-toluene and 50 ppm 2H8-toluene for 2 h, and measured concentrations in blood and breath, and metabolite levels in urine for 100 h post-exposure. 2. A physiologically based kinetic (PBK) model found that compared with 1H8-toluene, 2H8-toluene had a 6.4+/-13% (mean+/-SD) lower AUC, a 6.5+/-13% higher systemic clearance (1.46+/-0.27 versus 1.38+/-0.25 l/h-kg), a 17+/-22% larger terminal volume of distribution (66.4+/-14 versus 57.2+/-10 l/kg) and a 9.7+/-26% longer terminal half-life (38+/-12 versus 34+/-10 h) (p < 0.05 for all comparisons). 3. The higher 2H8-toluene clearance may have been due to an increased rate of ring oxidation, consistent with the 17% higher observed fraction of 2H5- versus 1H5-cresol metabolites in urine. 4. The larger terminal volume and half-lives for 2H8-toluene suggested a higher adipose tissue/blood partition coefficient. 5. Observed isotope differences were small compared with interindividual differences in 1H8-toluene kinetics from previous studies. 6. The PBK model allowed us to ascribe observed isotope differences in solvent toxicokinetics to underlying physiologic mechanisms.

  DOI：

  10.1080/004982599238830

文献信息

• BTEX METABOLITES DERIVATIZATION KIT AND COMPOSITION
  申请人：Board of Regents, The University of Texas System

  公开号：US20190346449A1

  公开（公告）日：2019-11-14

  A kit or composition for in situ simultaneously derivatization of 14 phenol and carboxylic acid metabolites of benzene, toluene, ethylbenzene, and xylene (BTEX) in a urine sample is disclosed. The derivatization imparts a positive charge to phenol and carboxylic acid for subsequent LC-MS analysis. Limit of detection reached part-per-trillion levels for o-Cresol and part-per-billion levels for the remaining BTEX metabolites. BTEX metabolites can be detected in less than 35 mins according to one embodiment of the invention. Methods, kits and compositions disclosed herein can be used for in situ simultaneous derivatization of phenol and carboxylic acid in aqueous solution in general.

  本文介绍了一种针对尿样中苯、甲苯、乙苯和二甲苯（BTEX）的14种酚和羧酸代谢物的原位同时衍生化试剂盒或组合物。衍生化使酚和羧酸带有正电荷，以便进行后续的LC-MS分析。对于o-甲酚，检测限达到了每万亿级别，对于其余的BTEX代谢物，检测限达到了每十亿级别。根据本发明的一种实施方式，BTEX代谢物可以在不到35分钟内被检测到。本文所披露的方法、试剂盒和组合物可用于一般水溶液中酚和羧酸的原位同时衍生化。
• Metabolite Biomarkers Predictive Of Renal Disease In Diabetic Patients
  申请人：Joslin Diabetes Center

  公开号：US20180003721A1

  公开（公告）日：2018-01-04

  The present invention relates to biomarkers that are predictive of renal disease in patients who have diabetes. The present invention also provides methods of using such biomarkers to predict the risk that a diabetic patient will develop renal disease, and/or to identify a patient who has diabetes as being in need of a therapy to prevent or delay the onset of a renal disease.
• [EN] METABOLITE BIOMARKERS PREDICTIVE OF RENAL DISEASE IN DIABETIC PATIENTS<br/>[FR] BIOMARQUEURS DE MÉTABOLITE PRÉDICTIFS DE MALADIE RÉNALE CHEZ DES PATIENTS DIABÉTIQUES
  申请人：JOSLIN DIABETES CT

  公开号：WO2016115496A1

  公开（公告）日：2016-07-21

  The present invention relates to biomarkers that are predictive of renal disease in patients who have diabetes. The present invention also provides methods of using such biomarkers to predict the risk that a diabetic patient will develop renal disease, and/or to identify a patient who has diabetes as being in need of a therapy to prevent or delay the onset of a renal disease.
• [EN] BTEX METABOLITES DERIVATIZATION KIT AND COMPOSITION<br/>[FR] KIT ET COMPOSITION DE DÉRIVATISATION DE MÉTABOLITES DE BENZÈNE, TOLUÈNE, ÉTHYLBENZÈNE ET XYLÈNE
  申请人：UNIV TEXAS

  公开号：WO2017214549A1

  公开（公告）日：2017-12-14

  A kit or composition for in situ simultaneously derivatization of 14 phenol and carboxylic acid metabolites of benzene, toluene, ethylbenzene, and xylene (BTEX) in a urine sample is disclosed. The derivatization imparts a positive charge to phenol and carboxylic acid for subsequent LC-MS analysis. Limit of detection reached part-per-trillion levels for o-Cresol and part-per-billion levels for the remaining BTEX metabolites. BTEX metabolites can be detected in less than 35 mins according to one embodiment of the invention. Methods, kits and compositions disclosed herein can be used for in situ simultaneous derivatization of phenol and carboxylic acid in aqueous solution in general.