6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione dihydrate

• ChemBase编号: 103233
• 分子式: C14H10O10
• 平均质量: 338.2232
• 单一同位素质量: 338.02739652
• SMILES: O.O.Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
• Canonical SMILES: Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O.O.O
• InChI: InChI=1S/C14H6O8.2H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;;/h1-2,15-18H;2*1H2
• InChIKey: ZEPCRIPMALGRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione dihydrate; 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione dihydrate
• IUPAC传统名: ellagic acid dihydrate
• 别名: 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione dihydrate; 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione dihydrate; Benzoaric acid; lagistase; 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone; ELLAGIC ACID

登记号

• CAS号: 476-66-4
• EC号: 207-508-3
• MDL号: MFCD00149494
• PubChem SID: 162090587
• PubChem CID: 16760409

理论计算性质

• Acid pKa: 5.538316
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.9992744
• LogD (pH = 7.4): -0.53068095
• Log P: 2.3159225
• 摩尔折射率: 70.6076 cm^3
• 极化性: 27.52004 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >300°C
• 疏水性(logP): 0.376

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: DJ2620000

产品相关信息

• 纯度: 95%
• 成盐信息: 2 H2O
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02151029

Crystalline
Dihydrate
Reportedly suppresses the delayed cutaneous hypersensitivity reaction to tuberculin and bovine serum albumin in guinea pigs.

参考文献

• J. Immunol., 106: 450 (1971).