potassium (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate

• ChemBase编号: 156078
• 分子式: C7H9KO6
• 平均质量: 228.24106
• 单一同位素质量: 228.00361969
• SMILES: C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)[O-])O)O)O.[K+]
• Canonical SMILES: O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)[O-].[K+]
• InChI: InChI=1S/C7H10O6.K/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;/h3,5,8,10,13H,1-2H2,(H,11,12);/q;+1/p-1/t3-,5+,7-;/m1./s1
• InChIKey: XOXNBNMEMILWBJ-HOMRGJANSA-M

名称和登记号

名称

• IUPAC标准名: potassium (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate
• IUPAC传统名: potassium (-)-3-dehydroquinate
• 别名: (1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid 钾盐; 3-Dehydroquinic acid 钾盐; 5-Dehydroquinic acid 钾盐; (1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid potassium salt; 5-Dehydroquinic acid potassium salt; 3-Dehydroquinic acid potassium salt

登记号

• CAS号: 494211-79-9
• MDL号: MFCD11045271
• PubChem SID: 162250216
• PubChem CID: 23679023

理论计算性质

• Acid pKa: 3.3044891
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.233844
• LogD (pH = 7.4): -5.4804006
• Log P: -2.05525
• 摩尔折射率: 49.5345 cm^3
• 极化性: 15.559651 Å^3
• 极化表面积: 117.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]/D -48±4°, c = 1.5 in H2O

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (TLC)
• 杂质: ~5% water
• Empirical Formula (Hill Notation): C7H9KO6

详细说明

Sigma Aldrich - 40216

Biochem/physiol Actions
Metabolite of the shikimate pathway, which is required for the synthesis of aromatic compounds in microorganisms and plants.
Citation
Metabolite of the aromatic amino acids pathway; review1