(17β)-17-[(苯甲基氨基)甲基]雌-1,3,5(10)-三烯-3,17-二醇 | 16669-05-9

• 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: (17β)-17-[(苯甲基氨基)甲基]雌-1,3,5(10)-三烯-3,17-二醇
• 英文名称: 17α-(N-Benzylamino-methyl)-3,17β-oestradiol
• 英文别名: 17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol；(8R,9S,13S,14S,17S)-17-[(benzylamino)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• CAS: 16669-05-9
• 化学式: C₂₆H₃₃NO₂
• 分子量: 391.554
• InChiKey: HKQCBICFBAZMCN-PUHDZGQXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  52.5
• 氢给体数：
  3
• 氢受体数：
  3

文献信息

• PREDICTION OF A SMALL-FOR-GESTATIONAL AGE (SGA) INFANT
  申请人：UNIVERSITY COLLEGE CORK - NATIONAL UNIVERSITY OF IRELAND, CORK

  公开号：US20150168419A1

  公开（公告）日：2015-06-18

  A method of predicting a SGA infant in a patient at a pre-symptomatic gestational stage is described. The method comprises a step of assaying a biological sample from the patient for an abundance of a plurality of metabolite biomarkers selected from the 19 metabolite biomarkers of Table IV, correlating the abundance of the plurality of metabolite biomarkers with a metabolite fingerprint of SGA shown in Table IV, and predicting SGA based on the level of correlation between the abundance of the plurality of metabolite biomarkers and the metabolite fingerprint of Table IV.