3-甲基丁酰卡尼汀 | 31023-24-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 3-甲基丁酰卡尼汀
• 中文别名: (3R)-3-(3-甲基丁酰氧基)-4-(三甲基铵)丁酸内盐；3-甲基丁酰肉毒碱；(R)-3-羧基-N,N,N-三甲基-2-(3-甲基-1-氧代丁氧基)-1-丙铵内盐
• 英文名称: Isovalerylcarnitine
• 英文别名: isovaleryl L-carnitine；Isovaleryl-l-carnitine；(3R)-3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
• CAS: 31023-24-2
• 化学式: C₁₂H₂₃NO₄
• 分子量: 245.319
• InChiKey: IGQBPDJNUXPEMT-SNVBAGLBSA-N

物化性质

• 溶解度：
  溶于二甲基亚砜

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• WGK Germany：
  3

制备方法与用途

生物活性

Isovalerylcarnitine是L-亮氨酸分解代谢的产物。 它增加了钙蛋白酶的活性。

靶点

Human Endogenous Metabolite

反应信息

• 作为反应物：
  描述：

  3-甲基丁酰卡尼汀 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 0.5h， 生成 isovaleryl-L-carnitine oxylactone
  参考文献：
  名称：

  Characterization of acylcarnitines using fast atom bombardment mass spectrometry and gas chromatography/mass spectrometry

  摘要：

  报告了一系列合成酰基肉碱的质谱数据。采用快速原子轰击离子化技术结合高能碰撞激发和B/E连扫的直接质谱方法。数据显示，可以使用该技术区分异构化合物。报告了以酰氧乳酸酯衍生物形式的酰基肉碱的气相色谱/质谱分析数据。使用了电子轰击和化学电离两种模式，这使得各种化合物的特征和鉴定变得明确无误。鉴于最近酰基肉碱分析活动的显著增加，详细报告的质谱和气相色谱数据可能对参考目的有所帮助。

  DOI：

  10.1002/jms.1190300112
• 作为产物：
  描述：

  异戊酸 、 左旋肉碱 在 氯化亚砜 作用下， 生成 3-甲基丁酰卡尼汀
  参考文献：
  名称：

  使用串联质谱法鉴别同分异构的酰基肉碱。

  摘要：

  DOI：

  10.1021/ac00126a048

文献信息

• [EN] L-CARNITINE AND ALKANOYL L-CARNITINE PHYTATES AND PROCESS FOR PREPARING THE SAME<br/>[FR] PHYTATES DE L-CARNITINE ET D'ALCANOYLE L-CARNITINE, ET LEUR PROCÉDÉ DE PRÉPARATION
  申请人：SCIAN LAB LLC

  公开号：WO2010005465A1

  公开（公告）日：2010-01-14

  Salts of L-carnitine and alkanoyl L-carnitines with phytic acid of general formula (I), and the process of preparing the same, wherein the mole ratio between the L-carnitine or its alkanoyl derivatives cation and phytic acid anion be within the range of 1 :1 to 6:1, wherein: n = 1-6; R1 is the phytate anion; R is either hydrogen, a straight alkanoyl group having 2-12 carbon atoms or a branched-chain alkanoyl group having 2-12 carbon atoms.

  L-肉碱盐和烷酰基L-肉碱盐与一般公式(I)的植酸，以及制备这些化合物的过程，其中L-肉碱或其烷酰衍生物阳离子与植酸阴离子之间的摩尔比在1:1至6:1的范围内，其中：n = 1-6；R1为植酸阴离子；R为氢、具有2-12个碳原子的直链烷酰基团或具有2-12个碳原子的支链烷酰基团。
• L-carnitine and alkanoyl L-carnitine phytates and process for preparing the same
  申请人：Chen Jian

  公开号：US20100317890A1

  公开（公告）日：2010-12-16

  Salts of L-carnitine and alkanoyl L-carnitines with phytic acid of general formula (I), and the process of preparing the same, wherein the mole ratio between the L-carnitine or its alkanoyl derivatives cation and phytic acid anion be within the range of 1:1 to 6:1, wherein: n=1-6; R 1 is the phytate anion; R is either hydrogen, a straight alkanoyl group having 2-12 carbon atoms or a branched-chain alkanoyl group having 2-12 carbon atoms.

  L-肉碱盐和辛酰基L-肉碱盐与通式(I)的植酸，以及其制备方法，其中L-肉碱或其辛酰基衍生物阳离子与植酸阴离子之间的摩尔比在1:1至6:1的范围内，其中：n=1-6；R1是植酸阴离子；R是氢，具有2-12个碳原子的直链辛酰基或具有2-12个碳原子的支链辛酰基。
• Method and use of metabolites for the diagnosis of inflammatory brain injury in preterm born infants
  申请人：BIOCRATES Life Sciences AG

  公开号：EP2492690A1

  公开（公告）日：2012-08-29

  The present invention relates to novel biomarkers for predicting the likelihood of inflammation-related brain injury in preterm born infants, using a plurality of endogenous target metabolites selected from the group consisting of acyl carnitins, diacylphosphatidylcholines, acyl-alkylphosphatidylchoines, lysophosphatidylcholines and amino acids.

  本发明涉及预测早产儿发生炎症相关脑损伤可能性的新型生物标记物，该标记物使用选自酰基肉毒蛋白、二酰基磷脂酰胆碱、酰基烷基磷脂酰胆碱、溶血磷脂酰胆碱和氨基酸组成的组中的多种内源性靶代谢物。
• Diagnosis and treatment of neonatal encephalopathy
  申请人：InfanDx AG

  公开号：US10514383B2

  公开（公告）日：2019-12-24

  Metabolites and signatures (panels) of metabolites 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. 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, is provided.

  代谢物和代谢物特征（组）可作为生物标记物用于临床诊断，尤其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系统结果，还可用于诊断疾病进展和治疗效果。本研究提供了一种体外方法，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、脑损伤风险以及由于确定不同脑组织（特别是海马和/或基底节）的损伤类型和程度而导致的预后和神经系统结局。
• Pharmaceutical composition comprising berberine ursodeoxycholic acid salt for the treatment of various diseases or disorders
  申请人：SHENZHEN HIGHTIDE BIOPHARMACEUTICAL, LTD.

  公开号：US10988471B2

  公开（公告）日：2021-04-27

  The invention provides various novel compositions of berberine in combination with pharmacologically active organic acids, and related methods of their use in treating various diseases or disorders. The invention further provides various novel compounds prepared from berberine and pharmacologically active organic acids and prepared from ursodeoxycholic acid and pharmacologically active organic bases, and pharmaceutical compositions thereof, and methods of their preparation and therapeutic use in treating and/or preventing various diseases or disorders. The compounds and pharmaceutical compositions of the invention can be utilized to treat various diseases or disorders, such as diabetes, diabetic complications, dyslipidemia, hyperlipidemia, obesity, metabolic syndromes, pre-diabetes, atherosclerosis, heart diseases, neurodegenerative diseases, sarcopenia, muscle atrophy, inflammation, cancer and liver diseases and conditions such as fatty liver, non-alcoholic fatty liver disease, non-alcoholic steatohepatitis, cholestatic liver diseases or graft-versus-host disease of the liver. The compounds of this invention are also useful in improving liver functions in chronic viral associated liver diseases and alcohol-related liver diseases.

  本发明提供了小檗碱与药理活性有机酸结合的各种新型组合物及其用于治疗各种疾病或失调的相关方法。本发明进一步提供了由小檗碱和药理活性有机酸制备的和由熊去氧胆酸和药理活性有机碱制备的各种新型化合物及其药物组合物，以及它们在治疗和/或预防各种疾病或紊乱中的制备和治疗方法。本发明的化合物和药物组合物可用于治疗各种疾病或失调，如糖尿病、糖尿病并发症、血脂异常、高脂血症、肥胖症、代谢综合征、糖尿病前期、动脉粥样硬化、心脏病、神经退行性疾病、骨质疏松症等、神经退行性疾病、肌肉疏松症、肌肉萎缩、炎症、癌症和肝脏疾病，如脂肪肝、非酒精性脂肪肝、非酒精性脂肪性肝炎、胆汁淤积性肝病或肝脏移植物抗宿主疾病。本发明的化合物还可用于改善慢性病毒相关性肝病和酒精相关性肝病的肝功能。