5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

• ChemBase编号: 305784
• 分子式: C21H20O13
• 平均质量: 480.3757
• 单一同位素质量: 480.0903907
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)c1cc(c(c(c1)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
• InChIKey: FOHXFLPXBUAOJM-MGMURXEASA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• 别名: Myricetin 3-O-galactoside

登记号

• CAS号: 15648-86-9

理论计算性质

• 极化表面积: 226.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 6.3673024
• 质子受体: 13
• 质子供体: 9
• LogD (pH = 5.5): -0.50353295
• LogD (pH = 7.4): -1.6512206
• Log P: -0.44840062
• 摩尔折射率: 111.2564 cm^3
• 极化性: 42.878456 Å^3

分子性质

理化性质

• 外观: Yellow powder

产品相关信息

• 纯度: 98.0