{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

• ChemBase编号: 177408
• 分子式: C14H12O9S2
• 平均质量: 388.36968
• 单一同位素质量: 387.99227396
• SMILES: c1(cc(cc(c1)/C=C/c1ccc(cc1)O)OS(=O)(=O)O)OS(=O)(=O)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/c1cc(cc(c1)OS(=O)(=O)O)OS(=O)(=O)O
• InChI: InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+
• InChIKey: AUJFEUYHBMJMOQ-OWOJBTEDSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
• IUPAC传统名: {3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
• 别名: 5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol 1,3-Bis(hydrogen sulfate); trans Resveratrol-3,5-disulfate

登记号

• CAS号: 858187-21-0
• PubChem SID: 164233318
• PubChem CID: 29986831

理论计算性质

• Acid pKa: -2.740966
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.301074
• LogD (pH = 7.4): -2.3044798
• Log P: 2.451764
• 摩尔折射率: 87.4391 cm^3
• 极化性: 34.927525 Å^3
• 极化表面积: 147.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R149985

A novel metabolite of Resveratrol in human plasma.

参考文献

• Banerjee, S., et al.: Cancer Res., 62, 4945 (2002)
• Wang, L., et al.: J. Pharm. Sci., 93, 2448 (2002)
• Provinciali, M., et al.: Int. J. Cancer, 115, 36 (2002)
• Lancon, A., et al.: Drug Metab. Dispos., 35, 699 (2002)