201463-36-7 (槲皮素4’-葡萄糖醛酸苷,Quercetin 4'-glucuronide)

CAS号:
201463-36-7
中文名称:
槲皮素4’-葡萄糖醛酸苷
英文名称:
Quercetin 4'-glucuronide
分子式:
C21H18O13
分子量:
478.359827518463

槲皮素4’-葡萄糖醛酸苷(201463-36-7)名称与标识符

名称

英文别名:
Quercetin 4'-o-glucuronide;HMDB33668;(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)oxane-2-carboxylic acid;CHEBI:191433;Quercetin 4'-o-beta-D-glucuronide;quercetin-4'-glucuronide;beta-D-Glucopyranosiduronic acid, 2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl;4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranuronosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-;4H-1-BENZOPYRAN-4-ONE, 2-(4-(.BETA.-D-GLUCOPYRANURONOSYLOXY)-3-HYDROXYPHENYL)-3,5,7-TRIHYDROXY-;UNII-90VNX82LK3;(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy)oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid;3,4,5-Trihydroxy-6-(2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy)oxane-2-carboxylic acid;QUERCETIN 4'-O-.BETA.-GLUCURONIDE;2-HYDROXY-4-(3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID;201463-36-7;Quercetin 4'-glucuronide;QUERCETIN 4'-O-.BETA.-D-GLUCURONIDE;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid;2-HYDROXY-4-(3,5,7-TRIHYDROXY-4-OXO-4H-CHROMEN-2-YL)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID;2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranosiduronic acid;3,4,5-Trihydroxy-6-(2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)oxane-2-carboxylic acid;2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl beta-D-glucopyranosiduronic acid;DTXSID901312827;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-HYDROXY-4-(3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL;Quercetin 4'-o-beta-glucuronide;Q27271345;90VNX82LK3;Quercetin 4a(2)-glucuronide;

标识符

InChIKey:
OUQZCILJSVDJFB-JENRNSKYSA-N
Inchi:
1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)OC1C=CC(C2=C(C(C3C(=CC(=CC=3O2)O)O)=O)O)=CC=1O

槲皮素4’-葡萄糖醛酸苷(201463-36-7)物化性质

计算特性

  • 精确分子量 : 478.07474062g/mol
  • 氢键供体数量 : 8
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 4
  • 同位素质量 : 478.07474062g/mol
  • 重原子数量 : 34
  • 复杂度 : 830
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.6
  • 拓扑分子极性表面积 : 224Ų

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