ビオデルフィン
3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-((6-O-(4-((6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)benzoyl)-beta-D-glucopyranosyl)oxy)-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium
基本情報
- CAS
126417-59-2- 標準SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)c6ccc(O[C@@H]7O[C@H](COC(=O)c8ccc(O)cc8)[C@@H](O)[C@H](O)[C@H]7O)cc6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
YODABPUZPVYDEF-CIBWSIAMSA-O- 分子式
- C53H59O30+
- 平均分子量
- 1,176 g/mol
- 単同位体質量
- 1,175.30911546
概要
Violdelphin has been reported in Campanula carpatica and Campanula isophylla with data available.
名称と識別子
- 優先名称
- 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-((6-O-(4-((6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)benzoyl)-beta-D-glucopyranosyl)oxy)-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
- 現地名
- ビオデルフィン
- 英語名
- violdelphin
- 分子式
- C53H59O30+
- 分子量
- 1176.01756
名称と別名
Violdelphin126417-59-2DTXSID80155183[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromenylium-7-yl)oxyoxan-2-yl)methoxycarbonyl)phenoxy)oxan-2-yl)methyl 4-hydroxybenzoateRefChem:910839DTXCID7077674((3S,4S,6S)-3,4,5-trihydroxy-6-(4-(((3S,4S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-((2S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromenylium-7-yl)oxyoxan-2-yl)methoxycarbonyl)phenoxy)oxan-2-yl)methyl 4-hydroxybenzoate
物性
構造計算による物性
- 極性表面積
- 471 Ų
- 水素結合供与体数
- 17
- 水素結合受容体数
- 29
- 回転可能結合数
- 18
- 重原子数
- 83
- 形式電荷
- 1
- 複雑度
- 2,060
実験および物理化学的性質
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
関連反応
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化合物ノート
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