pelargonidin 3-O-rutinoside
基本情報
- CAS
56054-42-3- 標準SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
IFYOHQQBIKDHFT-ASZXTAQUSA-O- 分子式
- C27H31O14+
- 平均分子量
- 579.5 g/mol
- 単同位体質量
- 579.17138066
概要
Pelargonidin 3-O-rutinoside is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(16)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is a rutinoside, an anthocyanin cation and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside betaine.
名称と識別子
- 優先名称
- pelargonidin 3-O-rutinoside
- IUPAC
- (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
名称と別名
Pelargonidin 3-O-rutinosideCHEBI:31968(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside56054-42-3(2R,3R,4R,5R,6S)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-methyloxane-3,4,5-triolRefChem:170701Pelargonidin 3-rutinosideSCHEMBL38661682DTXSID501341470LMPK12010021Q27114740
名称をさらに表示
2-(4-Hydroxyphenyl)-3-[(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-1-benzopyrylium
データベース識別子
- CAS
56054-42-3- PubChem CID
- 443917
- DTXSID
物性
構造計算による物性
- 極性表面積
- 220 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 13
- 回転可能結合数
- 6
- 重原子数
- 41
- 形式電荷
- 1
- 複雑度
- 843
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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