potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 165356
• 分子式: C21H17KO10
• 平均质量: 468.45198
• 单一同位素质量: 468.04587842
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)O)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O.[K+]
• InChI: InChI=1S/C21H18O10.K/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28;/h1-8,16-19,21-22,24-26H,(H,27,28);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1
• InChIKey: HDGOIMRYLAKROL-ZSESPEEFSA-M

名称和登记号

名称

• IUPAC标准名: potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylate
• 别名: 3-(4-Hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid Potassium Salt; Daidzein Glucuronide Potassium Salt; Daidzein-7-glucuronide Potassium Salt; Daidzein 7-β-D-Glucuronide Potassium Salt

登记号

• PubChem SID: 162259489
• PubChem CID: 71315163

理论计算性质

• Acid pKa: 2.878408
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -1.7895097
• LogD (pH = 7.4): -2.7163675
• Log P: 0.78264415
• 摩尔折射率: 112.5509 cm^3
• 极化性: 40.029247 Å^3
• 极化表面积: 165.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Pale-Yellow Solid
• 熔点: >240°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D103510

A metabolite of Daidzein.

参考文献

• Cassidy, A., et al.: J. Clin. Nutr., 60, 333(1994)
• Pereira, M., et al.: Carcinogenesis, 15, 1049 (1994)
• Shah, V., et al.: Pharm. Res., 17, 1551 (1994)