Heavenly blue anthocyanin
基本情報
- CAS
79620-69-2- 標準SMILES
COc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O- InChIKey
ISQXIVZPNCPLCO-JLYUAXMOSA-O- 分子式
- C79H91O45+
- 平均分子量
- 1,760.5 g/mol
- 単同位体質量
- 1,759.4832358
名称と識別子
- 優先名称
- Heavenly blue anthocyanin
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
名称と別名
Heavenly blue anthocyanin79620-69-2Peonidin 3-(2-(6-(3-(glucosyl)caffeoyl)glucosyl)-6-(4-(6-(3-(glucosyl)caffeoyl)glucosyl)caffeoyl)glucoside) 5-glucosideRefChem:145399((3S,4S,6S)-3,4-dihydroxy-6-(7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-((4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-3-yl)oxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(3-hydroxy-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoate[(3S,4S,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-[3-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(E)-3-[4-hydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
物性
構造計算による物性
- 極性表面積
- 706 Ų
- 水素結合供与体数
- 25
- 水素結合受容体数
- 44
- 回転可能結合数
- 32
- 重原子数
- 124
- 形式電荷
- 1
- 複雑度
- 3,420
実験および物理化学的性質
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
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化合物ノート
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