(3alpha,5beta,7alpha,8Xi)-3,24-二羟基-24-氧代胆烷-7-基硫酸盐 | 59132-31-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 中文名称: (3alpha,5beta,7alpha,8Xi)-3,24-二羟基-24-氧代胆烷-7-基硫酸盐
• 英文名称: chenodeoxycholic acid 7-sulfate
• 英文别名: Chenodeoxycholic acid sulfate；(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• CAS: 59132-31-9
• 化学式: C₂₄H₄₀O₇S
• 分子量: 472.643
• InChiKey: DPVCTIYTPXYDMQ-BSWAIDMHSA-N

物化性质

• 碰撞截面：
  202.4 Ų [M-H]- [CCS Type: DT, Method: single field calibrated]

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  130
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (3alpha,5beta,7alpha,8Xi)-3,24-二羟基-24-氧代胆烷-7-基硫酸盐 在 盐酸 、 2,2-二甲氧基丙烷 作用下， 以 甲醇 、 乙酸乙酯 为溶剂， 反应 24.0h， 生成 鹅去氧胆酸
  参考文献：
  名称：

  Solvolysis of chenodeoxycholic acid sulfates

  摘要：

  Chemical solvolysis of chenodeoxycholic acid sulfates was studied using 4 published methods. Quantitative recovery of chenodeoxycholic acid from the 3-sulfate was obtained with each method. However, only 2 methods yielded chenodeoxycholic acid after solvolysis of the 7-sulfate. In each instance a compound resembling lithocholic acid by GLC but identifiable as a derivative of chenodeoxycholic acid by mass spectrometry was obtained and represents a product formed during solvolysis. Failure to obtain adequate solvolysis of chenodeoxycholic acid 7-sulfate can lead to false identification of monohydroxy bile acids and apparent absence of th 7-sulfate and disulfate esters.

  DOI：

  10.1016/s0039-128x(81)90149-5

文献信息

• MASS SPECTROMETRY ASSAY METHODS FOR DETECTION OF METABOLITES
  申请人：Metabolon, Inc.

  公开号：US20220221433A1

  公开（公告）日：2022-07-14

  A method for determining in a sample, by liquid chromatography/mass spectrometry, the presence, absence, or amount of one or more or a plurality of analytes is described. The method comprises subjecting the sample to an ionization source under conditions suitable to produce one or more ions detectable by mass spectrometry from each of the one or more of the analytes; measuring, by liquid chromatography/mass spectrometry, the amount of the one or more ions from each of the one or more analytes; and using the measured amount of the one or more ions to determine the presence, absence, or amount of each of the one or more or plurality of analytes in the sample.
• [EN] MASS SPECTROMETRY ASSAY METHODS FOR DETECTION OF METABOLITES<br/>[FR] PROCÉDÉS DE DOSAGE PAR SPECTROMÉTRIE DE MASSE POUR LA DÉTECTION DE MÉTABOLITES
  申请人：METABOLON INC

  公开号：WO2020242744A1

  公开（公告）日：2020-12-03

  A method for determining in a sample, by liquid chromatography/mass spectrometry, the presence, absence, or amount of one or more or a plurality of analytes selected. The method comprises subjecting the sample to an ionization source under conditions suitable to produce one or more ions detectable by mass spectrometry from each of the one or more of the analytes; measuring, by liquid chromatography/mass spectrometry, the amount of the one or more ions from each of the one or more analytes; and using the measured amount of the one or more ions to determine the presence, absence, or amount of each of the one or more or plurality of analytes in the sample.