(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid

• ChemBase编号: 2443
• 分子式: C7H12O7
• 平均质量: 208.16598
• 单一同位素质量: 208.05830272
• SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)O
• Canonical SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)O)O
• InChI: InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1
• InChIKey: WGLLPAPKWFDHHV-RLZVPWTLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid
• IUPAC传统名: 4-O-methyl-β-D-glucuronic acid
• 别名: 4-O-Methyl-Beta-D-Glucuronic Acid; 4-O-Methyl-Alpha-D-Glucuronic Acid

登记号

• PubChem SID: 160965894; 46507531; 46508357
• PubChem CID: 446874

理论计算性质

JChem

• Acid pKa: 3.3385882
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.1153135
• LogD (pH = 7.4): -5.386828
• Log P: -1.9691381
• 摩尔折射率: 40.542 cm^3
• 极化性: 17.053904 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.17
• LOG S: 0.21
• 溶解度: 3.34e+02 g/l

详细说明

DrugBank - DB04303

Drug information: experimental

DrugBank - DB02722

Drug information: experimental