2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 155918
• 分子式: C20H18O11
• 平均质量: 434.35032
• 单一同位素质量: 434.0849114
• SMILES: c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m1/s1
• InChIKey: PZZRDJXEMZMZFD-DUYPVGENSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one
• 别名: Reinutrin; Reynoutrin; Quercetin-3-D-xyloside

登记号

• CAS号: 549-32-6
• MDL号: MFCD00210590
• Beilstein号: 6023007
• PubChem SID: 162250056; 24888116
• PubChem CID: 5320863

理论计算性质

• 质子供体: 7
• LogD (pH = 5.5): 0.43799454
• LogD (pH = 7.4): -0.5303556
• Log P: 0.48549965
• 摩尔折射率: 103.313 cm^3
• 极化性: 39.68719 Å^3
• 极化表面积: 186.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• Acid pKa: 6.433963
• 质子受体: 11

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C20H18O11

详细说明

Sigma Aldrich - 83390

Other Notes
Flavonol glycoside present in quince, pear, and apple1,2 and cranberry. Shows potent free-radical scavenging and antioxidant activity in vivo.3