N-D-Pantothenoyl-L-cystein | 13147-34-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: N-D-Pantothenoyl-L-cystein
• 英文别名: Pantothenoylcysteine；(2R)-2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• CAS: 13147-34-7
• 化学式: C₁₂H₂₂N₂O₆S
• 分子量: 322.382
• InChiKey: QSYCTARXWYLMOF-CBAPKCEASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.4
• 重原子数：
  21
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  137
• 氢给体数：
  6
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N,N'-Bis-(pantothenyl)-L-cystine 在 2-巯基乙醇 作用下， 生成 N-D-Pantothenoyl-L-cystein
  参考文献：
  名称：

  Ohta,G. et al., Chemical and pharmaceutical bulletin, 1967, vol. 15, p. 644 - 647

  摘要：

  DOI：

文献信息

• MULTIPLEXING MATRIX-ANALYTE STEREO ELECTRONIC INTERACTIONS FOR HIGH THROUGHPUT SHOTGUN METABOLOMICS
  申请人：Gross Richard W.

  公开号：US20090065687A1

  公开（公告）日：2009-03-12

  A shotgun metabolomics approach using MALDI-tandem mass spectrometry was developed for the rapid analysis of cellular metabolites. Through the use of neutral organic solvents to inactivate endogenous enzyme activities (i.e., methanol/chloroform/H 2 O extraction), multiplexed extraction conditions and combinatorial alterations in matrix stereoelectronic composition and analyte interactions, multiple suites of metabolites were directly ionized and quantitated directly from biologic extracts without the need for prior chromatographic separation. Through combinatorial alterations in 9-aminoacridine charge, aromaticity and stacking, a set of multiplexed conditions was developed that allowed identification of many hundreds of peaks corresponding to metabolites from mouse heart extracts. Identification of metabolite peaks was based on mass accuracy and isomeric species were assigned based on diagnostic fragment ions present during tandem mass spectrometry for many of the identified metabolite peaks.

  使用MALDI串联质谱技术的霰弹代谢组学方法已开发，用于快速分析细胞代谢物。通过使用中性有机溶剂来灭活内源性酶活性（即甲醇/氯仿/水提取），多重提取条件和基质立体电子组成和分析物相互作用的组合改变，多个代谢物套件可直接离子化并直接从生物提取物中定量，无需先进行色谱分离。通过9-氨基蒽醌电荷、芳香性和堆积的组合改变，开发了一组多重条件，可用于鉴定来自小鼠心脏提取物的许多与代谢物相对应的峰。代谢物峰的鉴定基于质量精度，同分异构体基于串联质谱期间存在的诊断碎片离子分配给许多已鉴定的代谢物峰。
• JPS624215A
  申请人：——

  公开号：JPS624215A

  公开（公告）日：1987-01-10
• Biomarkers Of Metabolic Responses To Hepatotoxicants And Carcinogens
  申请人：Berger Alvin

  公开号：US20080176266A1

  公开（公告）日：2008-07-24

  Methods for the measurement and prediction of response to hepatotoxicants and carcinogens through the detection of metabolites in a mammal are provided. The metabolites can be used as biomarkers, including efficacy biomarkers, surrogate biomarkers, and toxicity biomarkers. The methods find use for early prediction of toxicity, target identification/validation, and monitoring of drug efficacy.
• Metabolomics-Based Identification of Disease-Causing Agents
  申请人：Skolnick Jeffrey

  公开号：US20110246081A1

  公开（公告）日：2011-10-06

  A method, computer-readable medium, and system for identifying one or more metabolites associated with a disease, comprising: comparing gene expression data from diseased cells to gene expression data from control cells in order to deduce genes that are differentially-regulated in the diseased cells relative to the control cells; based on enzyme function and pathway data for all human metabolites that utilize the genes that are differentially-regulated in the disease cells, identifying one or more metabolites whose intracellular levels are higher or lower in diseased cells than in control cells, and thereby associating the one or more metabolites with the disease.
• US7847245B2
  申请人：——

  公开号：US7847245B2

  公开（公告）日：2010-12-07