2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate

• ChemBase编号: 130796
• 分子式: C76H52O46
• 平均质量: 1701.19848
• 单一同位素质量: 1700.17297418
• SMILES: c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
• InChI: InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
• InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate
• IUPAC传统名: 2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate
• 别名: 单宁酸, ACS; 单宁; 没食子鞣酸; 单宁酸; 鞣酸; Tannic acid, ACS; Gallotannin; Tannin; Tannic acid; Tanninum

登记号

• CAS号: 1401-55-4
• EC号: 215-753-2
• MDL号: MFCD00066397
• Beilstein号: 8186396
• 默克索引号: 149052
• PubChem SID: 24890284; 162225074; 24865158; 24849966; 24899872; 24901441
• PubChem CID: 16129778
• FEMA编号: 3042
• 欧洲委员会编号: 74c

理论计算性质

• Acid pKa: 7.6059637
• 质子受体: 36
• 质子供体: 25
• LogD (pH = 5.5): 13.508634
• LogD (pH = 7.4): 13.266062
• Log P: 13.512004
• 摩尔折射率: 393.5704 cm^3
• 极化性: 149.96288 Å^3
• 极化表面积: 777.98 Å^2
• 可自由旋转的化学键: 31
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Soluble in water, warm glycerol, alcohol, acetone
• 外观: powder; Powder
• 熔点: 218 °C(lit.); ca 218°C dec.
• 闪点: 199 °C; 199°C(390°F); 390.2 °F
• 自燃点: 980 °F
• 感官: medicinal; woody

安全信息

• 保存注意事项: Air & Light Sensitive
• RTECS编号: WW5075000
• 德国WGK号: 2
• 危险公开号: 52/53; 52-52/53
• 安全公开号: 61
• TSCA收录: 是
• GHS危险声明: H303; H412
• GHS警示性声明: P273; P312
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: ACS reagent; for immobilization (of enzymes); Ph Eur; puriss.; SAJ first grade
• 适用性: meets USP testing specifications
• 燃烧残渣: ≤0.1% (as SO4); ≤0.5%
• 杂质: ≤0.003% heavy metals (as Pb); dextrines, gum matters, in accordance; resinous matters, in accordance
• 痕量阳离子: As: ≤3 mg/kg; heavy metals: ≤0.003%; Zn: ≤0.005%
• 干燥失重: ≤10% loss on drying; ≤12.0% loss on drying, 105°C; ≤9% loss on drying, 105 °C, 2 h
• 品质说明: meets analytical specification of USP
• 药典: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C76H52O46

详细说明

Sigma Aldrich - W304204

包装
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in fiber drum

Sigma Aldrich - 48811

Other Notes
用于酶的固定和蛋白质的吸附1；"没食子鞣酸"的结构和代谢2

Sigma Aldrich - 403040

包装
50, 100, 500 g in glass bottle