3-O-β-D-galactopyranosyl-(1->2)-<β-D-xylopyranosyl-(1->3)>-β-D-gucuronopyranosyl quillaic acid 28-O-β-D-apiofuranosyl-(1-3>)-β-D-xylopyranosyl-(1->4)-α-L-rhamnopyranosyl-(1->2)-β-D-gucopyranoside | 107105-13-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 3-O-β-D-galactopyranosyl-(1->2)-<β-D-xylopyranosyl-(1->3)>-β-D-gucuronopyranosyl quillaic acid 28-O-β-D-apiofuranosyl-(1-3>)-β-D-xylopyranosyl-(1->4)-α-L-rhamnopyranosyl-(1->2)-β-D-gucopyranoside
• 英文别名: 3-O-beta-D-galactopyranosyl-(12)-(beta-D-xylopyranosyl-(13))-beta-D-glucuronopyranosyl-quillaic acid 28-O-beta-D-apiofuranosyl-(13)-beta-D-xylopyranosyl-(14)-alpha-L-rhamnopyranosyl-(12)-beta-D-fucopyranoside；(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• CAS: 107105-13-5
• 化学式: C₆₉H₁₀₈O₃₆
• 分子量: 1513.59
• InChiKey: KCYFPZNMQOXMRS-IGMIWYCNSA-N

物化性质

• 密度：
  1.59±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -4.1
• 重原子数：
  105
• 可旋转键数：
  19
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  565
• 氢给体数：
  19
• 氢受体数：
  36

反应信息

• 作为反应物：
  描述：

  3-O-β-D-galactopyranosyl-(1->2)-<β-D-xylopyranosyl-(1->3)>-β-D-gucuronopyranosyl quillaic acid 28-O-β-D-apiofuranosyl-(1-3>)-β-D-xylopyranosyl-(1->4)-α-L-rhamnopyranosyl-(1->2)-β-D-gucopyranoside 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 反应 7.0h， 生成 <16,28-dihydroxy-23,28-dioxoolean-12-en-3β-yl O-β-D-galactopyranosyl-(1->2)-O-β-D-xylopyranosyl-(1->3)-β-D-glucopyranosid>uronic
  参考文献：
  名称：

  Structure of desacylsaponins obtained from the bark of Quillaja saponaria

  摘要：

  DOI：

  10.1016/s0031-9422(00)81518-6

文献信息

• Structure of desacylsaponins obtained from the bark of Quillaja saponaria
  作者：Ryuichi Higuchi、Yoshinori Tokimitsu、Toshihiro Fujioka、Tetsuya Komori、Toshio Kawasaki、David G. Oakenful

  DOI：10.1016/s0031-9422(00)81518-6

  日期：1986.12