6-formyl-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),3,5,9,11-pentaen-2-ium

• ChemBase编号: 130162
• 分子式: C26H25O14+
• 平均质量: 561.4683
• 单一同位素质量: 561.12443048
• SMILES: O=Cc1c2c3c(oc1=O)cc(O)cc3[oH+]c(c1cc(OC)c(O)c(OC)c1)c2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c([oH+]c3c4c2c(C=O)c(=O)oc4cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28-33H,8H2,1-2H3/p+1/t16-,20-,21+,22-,26+/m1/s1
• InChIKey: DYYPRYJWENTOEN-DMRYIZGCSA-O

名称和登记号

名称

• IUPAC标准名: 6-formyl-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),3,5,9,11-pentaen-2-ium
• IUPAC传统名: vitisin A (pyranoanthocyanin)
• 别名: Malvidin 3-O-glucoside pyruvic acid; Malvidin 3-O-glucoside pyruvic adduct; 5-carboxypyranomalvidin-3-glucoside; Vitisin A (pyranoanthocyanin)

登记号

• CAS号: 184362-09-2
• PubChem SID: 162224446
• PubChem CID: 10325504
• 维基百科标题: Vitisin_A_(pyranoanthocyanin)

理论计算性质

• Acid pKa: 7.027679
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -1.574914
• LogD (pH = 7.4): -2.1034687
• Log P: -1.5622944
• 摩尔折射率: 145.2458 cm^3
• 极化性: 52.806404 Å^3
• 极化表面积: 215.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false