8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium

• ChemBase编号: 128195
• 分子式: C41H43O17+
• 平均质量: 807.76992
• 单一同位素质量: 807.25002492
• SMILES: COc1cc(cc(OC)c1O)c1[o+]c2c(C(C)c3c4CC(C(O)Cc4c(O)cc3O)c3cc(O)c(O)cc3)c(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(c(c3[o+]c2c2cc(OC)c(c(c2)OC)O)C(c2c(O)cc(c3c2CC(C(C3)O)c2ccc(c(c2)O)O)O)C)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C41H42O17/c1-15(33-20-9-18(16-4-5-22(43)26(47)6-16)23(44)10-19(20)24(45)12-27(33)48)34-28(49)13-25(46)21-11-31(56-41-38(53)37(52)36(51)32(14-42)57-41)39(58-40(21)34)17-7-29(54-2)35(50)30(8-17)55-3/h4-8,11-13,15,18,23,32,36-38,41-42,44,51-53H,9-10,14H2,1-3H3,(H6-,43,45,46,47,48,49,50)/p+1/t15?,18?,23?,32-,36-,37+,38-,41-/m1/s1
• InChIKey: PDKUNOMSMBMTCT-BDXLLLNFSA-O

名称和登记号

名称

• IUPAC标准名: 8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium
• IUPAC传统名: 8-{1-[7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethyl}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ^4-chromen-1-ylium
• 别名: 8,8-linked malvidin-3-glucose-ethyl-(epi)catechin; Malvidin glucoside-ethyl-catechin

登记号

• PubChem SID: 162222506
• PubChem CID: 71308233
• 维基百科标题: Malvidin_glucoside-ethyl-catechin

理论计算性质

• Acid pKa: 5.9878817
• 质子受体: 16
• 质子供体: 12
• LogD (pH = 5.5): 2.9246
• LogD (pH = 7.4): 2.9246
• Log P: 2.9246
• 摩尔折射率: 213.1307 cm^3
• 极化性: 80.71727 Å^3
• 极化表面积: 292.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false