3-carboxy-2-(nonanoyloxy)-N,N,N-trimethylpropan-1-aminium

• 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: 3-carboxy-2-(nonanoyloxy)-N,N,N-trimethylpropan-1-aminium
• 英文别名: Nonanoylcarnitine；3-nonanoyloxy-4-(trimethylazaniumyl)butanoate
• 化学式: C₁₆H₃₁NO₄
• 分子量: 301.426
• InChiKey: MPSPNFAQQQMFLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  21
• 可旋转键数：
  12
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  壬酰氯 、 DL-肉碱盐酸盐 在 三氟乙酸 作用下， 以69%的产率得到3-carboxy-2-(nonanoyloxy)-N,N,N-trimethylpropan-1-aminium
  参考文献：
  名称：

  葡萄中葡萄酒中挥发性酯浓度的潜在贡献。

  摘要：

  葡萄的成分不仅会通过各种化合物影响葡萄酒的风味和香气，而且还会影响酵母中挥发性化合物的产生。使用模型葡萄汁培养基研究了可能在发酵过程中影响乙酯合成的C9和C12化合物。结果表明，添加游离脂肪酸，它们的甲酯或酰基肉碱和酰基氨基酸结合物可以增加发酵中乙酯的产量。与模型C12化合物相比，当将更低浓度的C9化合物添加到模型必须物中时，明显比对照刺激了乙酯产生。在不存在泛酸的情况下，还将四个参与CoA生物合成的氨基酸添加到葡萄汁培养基模型中，以测试它们影响乙酯和乙酸酯生产的能力。β-丙氨酸是唯一能增加乙酯，游离脂肪酸和乙酸酯产量的化合物。添加1 mg∙L（-1）β-丙氨酸足以刺激这些化合物的产生，而添加至多100 mg∙L（-1）β-丙氨酸则没有更大的作用。在本研究中观察到的五十种赤霞珠葡萄样品中，β-丙氨酸的内源性浓度超过了对乙基和乙酸酯生产的刺激作用所需的1 mg∙L（-1）。

  DOI：

  10.3390/molecules20057845

文献信息

• Method for normalization in metabolomics analysis methods with endogenous reference metabolites
  申请人：BIOCRATES Life Sciences AG

  公开号：EP2270699A1

  公开（公告）日：2011-01-05

  The present invention relates to the use of endogenous reference metabolites and a method for normalization of intensity data corresponding to amounts and/or concentrations of selected target metabolites in a biological sample of a mammalian subject, wherein said intensity data are obtained by a metabolomics analysis method with one or a plurality of endogenous reference metabolites, comprising carrying out at least one in vitro metabolomics analysis method of said selected target metabolites in said biological sample, simultaneously carrying out in the same sample a quantitative analysis of one or a plurality of endogenous reference metabolites or derivatives thereof, wherein said endogenous reference metabolites are such compounds in the biological sample which are present in the subject at an essentially constant level; and wherein said endogenous reference metabolites or derivatives thereof have a molecular mass less than 1500 Da.

  本发明涉及内源参比代谢物的使用以及对哺乳动物受试者生物样本中选定目标代谢物的量和/或浓度对应的强度数据进行归一化的方法，其中所述强度数据是通过一种或多种内源参比代谢物的代谢组学分析方法获得的、包括对所述生物样本中的所述选定目标代谢物进行至少一种体外代谢组学分析方法，同时对同一样本中的一种或多种内源性参考代谢物或其衍生物进行定量分析，其中所述内源性参考代谢物是生物样本中的化合物，它们以基本恒定的水平存在于受试者体内；所述内源性参考代谢物或其衍生物的分子质量小于 1500 Da。
• Method of diagnosing organ failure
  申请人：BIOCRATES Life Sciences AG

  公开号：EP2284540A1

  公开（公告）日：2011-02-16

  The present invention relates to a reliable and statistically significant method for predicting the likelihood of an onset of an inflammation associated organ failure from a biological sample of a mammalian subject in vitro, by means of a subject's quantitative metabolomics profile comprising a plurality of endogenous metabolites, and comparing it with a quantitative reference metabolomics profile of a plurality of endogenous organ failure predictive target metabolites in order to predict whether the subject is likely or unlikely to develop an organ failure. Furthermore, the invention relates to the usefulness of endogenous organ failure predictive target metabolites in such a method, and finally, the present invention relates to a Kit for carrying out said method.

  本发明涉及一种从体外哺乳动物受试者的生物样本中预测炎症相关器官衰竭发病可能性的可靠且具有统计学意义的方法，该方法通过受试者的由多种内源性代谢物组成的定量代谢组学图谱，并将其与由多种内源性器官衰竭预测目标代谢物组成的定量参考代谢组学图谱进行比较，从而预测受试者可能或不可能发生器官衰竭。此外，本发明还涉及内源性器官衰竭预测目标代谢物在这种方法中的实用性，最后，本发明还涉及一种用于实施所述方法的试剂盒。
• Diagnosing prostate cancer relapse
  申请人：IMG Institut für medizinische Genomforschung Planungsgesellschaft M.B.H.

  公开号：EP2354794A1

  公开（公告）日：2011-08-10

  The invention discloses the use of at least one substance selected from the group consisting of Phosphatidylcholine with diacyl residue sum C24:0 (PC aa C24:0); Phosphatidylcholine with diacyl residue sum C40:3 (PC ae C40:3); Phosphatidylcholine with diacyl residue sum C40:4 (PC ae C40:4); Lysophosphatidylcholine with acyl residue sum C26:0 (lysoPC a C26:0); Lysophosphatidylcholine with acyl residue sum C6:0 (lysoPC a C6:0); 13(S)-hydroxy-9Z,11E-octadecadienoic acid (13S-HODE); 12(S)-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid (12S-HETE); 15(S)-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid (15S-HETE); Leukotriene B4 (LTB4); Prostaglandin E2 (PGE2); Prostaglandin D2 (PGD2); 7α-Hydroxycholesterol (7aOHC); 7-Ketocholesterol (7KC); 5β,6β-Epoxycholesterol (5b,6b,EPC); 5α,6α-Epoxycholesterol (5a,6a,EPC); and 4β-Hydroxycholesterol (4BOHC); for prognosing relapse of a prostate cancer (PCa) in a sample of a body fluid or a tissue sample of a PCa patient.

  本发明公开了至少一种选自以下组别的物质的用途：二酰基残基总和为 C24:0 的磷脂酰胆碱（PC aa C24:0）；二酰基残基总和为 C40：3（PC ae C40:3）；二酰基残基总和为 C40:4（PC ae C40:4）的磷脂酰胆碱；酰基残基总和为 C26:0（lysoPC a C26:0）的溶血磷脂酰胆碱；酰基残基总和为 C6:0（lysoPC a C6：0）；13(S)-羟基-9Z,11E-十八碳二烯酸（13S-HODE）；12(S)-羟基-5Z,8Z,10E,14Z-二十碳四烯酸（12S-HETE）；15（S）-羟基-5Z,8Z,11Z,13E-二十碳四烯酸（15S-HETE）；白三烯 B4（LTB4）；前列腺素 E2（PGE2）；前列腺素 D2（PGD2）；7α-羟基胆固醇（7aOHC）；7-酮胆固醇（7KC）；5β,6β-环氧胆固醇（5b,6b,EPC）；5α,6α-环氧胆固醇（5a,6a,EPC）；以及 4β-羟基胆固醇（4BOHC）；用于预测 PCa 患者体液样本或组织样本中前列腺癌（PCa）复发的情况。
• Method and use of metabolites for the diagnosis and differentiation of neonatal encephalopathy
  申请人：InfanDx AG

  公开号：EP2587264A1

  公开（公告）日：2013-05-01

  The invention generally relates to the identification metabolites and signatures (panels) of metabolites, which are applicable as biomarkers in clinical diagnosis, in particular for neonatal encephalopathy. They are useful tools in differential clinical diagnosis for early detection of brain injury, determination of brain areas affected by the insults and prediction of adverse neurological outcome and may also be applied in diagnosing disease progression and treatment effect. The present invention more particularly relates to an in vitro method for predicting the likelihood of neonatal encephalopathy of distinct brain areas, identification of affected brain area(s) of neonatal encephalopathy and risk of brain damage and prognosis and neurological outcome due to identification of the type and extent of damage of distinct brain tissues, in particular of hippocampus and / or basal ganglia.

  本发明一般涉及代谢物和代谢物特征（组）的鉴定，这些代谢物和代谢物特征可作为生物标志物用于临床诊断，特别是新生儿脑病的诊断。它们是临床鉴别诊断的有用工具，可用于早期发现脑损伤、确定受损伤影响的脑区和预测不良神经功能结果，还可用于诊断疾病进展和治疗效果。本发明尤其涉及一种体外方法，用于预测不同脑区发生新生儿脑病的可能性、确定新生儿脑病的受影响脑区以及脑损伤风险，并通过鉴定不同脑组织（尤其是海马和/或基底节）的损伤类型和程度来预测预后和神经系统结果。
• METHOD FOR DETERMINATION OR EVALUATION OF SUBSTANCE OF INTEREST
  申请人：Nippon Zoki Pharmaceutical Co., Ltd.

  公开号：EP2587265A1

  公开（公告）日：2013-05-01

  An object of the present invention is to provide a method for determination or evaluation of an extract from inflamed tissues inoculated with vaccinia virus where the enhancement of activation of neurotrophic factor such as BDNF in cultured cells or the enhancement of activation of proteins participating therein is used as an indicator. The present invention relates to a novel method for determination or evaluation of an extract from inflamed tissues inoculated with vaccinia virus and relates to a method for determination or evaluation of the extract where the enhancement of production of neurotrophic factor such as BDNF in cultured cells or the enhancement of activation of various proteins in intracellular signaling pathway participating in production of BDNF, etc. is used as an indicator. The present invention is highly useful as a simple, convenient and quick method for determination or evaluation for guaranteeing the quality of the extract which is useful as a pharmaceutical agent.

  本发明的目的是提供一种测定或评估接种了疫苗病毒的发炎组织提取物的方法，其中以培养细胞中神经营养因子（如BDNF）的活化增强或参与其中的蛋白质的活化增强作为指标。 本发明涉及一种测定或评估接种了疫苗病毒的炎症组织提取物的新方法，并涉及一种测定或评估提取物的方法，该方法以培养细胞中神经营养因子（如 BDNF）的生成增强或参与 BDNF 生成的细胞内信号通路中各种蛋白质的活化增强等作为指标。 本发明作为一种简单、方便、快捷的测定或评价方法，对保证作为药剂的提取物的质量非常有用。