Cyanidin 3,3',5-tri-O-glucoside
基本情報
- CAS
88110-66-1- 標準SMILES
OC[C@H]1O[C@@H](Oc2cc(-c3[o+]c4cc(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
ZOEXTKFPTHFWDY-PQFOCHFESA-O- 分子式
- C33H41O21+
- 平均分子量
- 773.7 g/mol
- 単同位体質量
- 773.21403331
概要
Cyanidin 3,3',5-tri-O-glucoside is a 5-hydroxyanthocyanin O-beta-D-glucoside. It is functionally related to a cyanidin cation.
名称と識別子
- 優先名称
- Cyanidin 3,3',5-tri-O-glucoside
- IUPAC
- (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
名称と別名
cyanidin 3,3',5-tri-O-glucosideCHEBI:28215Cyanidin 3,5,3'-tri-O-glucoside5-[3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside5-(3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-2-yl)-2-hydroxyphenyl beta-D-glucopyranosideRefChem:108235788110-66-1(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolAC1L9BGMCyanidin 3,5,3'-triglucosideC08629DTXSID10331610
名称をさらに表示
LMPK12010112Q271035663,5,7,3',4'-Pentahydroxyflavylium 3,5,3'-triglucoside5-[3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyran-1-ium-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside
データベース識別子
- CAS
88110-66-1- PubChem CID
- 441681
- DTXSID
DTXSID10331610- ChEBI
CHEBI:28215- Nikkaji
- J2.766.333H
物性
構造計算による物性
- 極性表面積
- 340 Ų
- 水素結合供与体数
- 14
- 水素結合受容体数
- 20
- 回転可能結合数
- 10
- 重原子数
- 54
- 形式電荷
- 1
- 複雑度
- 1,190
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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