2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-羟基-10,13-二甲基-3-磺基氧基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙酸 | 133429-88-6

• 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: 2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-羟基-10,13-二甲基-3-磺基氧基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙酸
• 英文名称: N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine
• 英文别名: 2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
• CAS: 133429-88-6
• 化学式: C₂₆H₄₃NO₈S
• 分子量: 529.7
• InChiKey: DKXXSIJHWWVNMO-XROMFQGDSA-N

物化性质

• 密度：
  1.31±0.1 g/cm3(Predicted)
• 物理描述：
  Solid

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  159
• 氢给体数：
  4
• 氢受体数：
  8

文献信息

• METABOLIC BIOMARKERS FOR OVARIAN CANCER AND METHODS OF USE THEREOF
  申请人：Georgia Tech Research Corporation

  公开号：EP2279417A1

  公开（公告）日：2011-02-02
• [EN] METABOLIC BIOMARKERS FOR OVARIAN CANCER AND METHODS OF USE THEREOF<br/>[FR] BIOMARQUEURS MÉTABOLIQUES POUR LE CANCER DES OVAIRES ET PROCÉDÉS POUR LEUR UTILISATION
  申请人：GEORGIA TECH RES INST

  公开号：WO2009151967A1

  公开（公告）日：2009-12-17

  Panels of serum metabolic biomarkers and methods of their use in detecting and diagnosing cancer, especially ovarian cancer, are disclosed. The metabolic biomarker panels include 2, 3, 4, 5, 6, 7, 8, 9, 10, 15, 20, 25, 50, 75, 100, 150, or more metabolites. Supervised classification methods, such as trained support vector machines (SVMs) are used to determine whether the levels of metabolic biomarkers in a subject are indicative of the presence of cancer. The disclosed biomarkers and methods preferably allow a diagnosis of cancer with an accuracy, a specificity, and/or a sensitivity of at least 80%, 85%, 90%, 95%, 96%, 97%, 98% or 99%.