基本情報
- CAS
165070-68-8- 標準SMILES
O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
XLZUBCUKXQFBKB-JZWLZXDTSA-O- 分子式
- C24H23O13+
- 平均分子量
- 519.4 g/mol
- 単同位体質量
- 519.11386578
概要
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is a beta-D-glucoside and an anthocyanin cation. It is functionally related to a pelargonidin.
名称と識別子
- 優先名称
- pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
- IUPAC
- 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
- 英語名
- pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
- 分子式
- C24H23O13+
- 分子量
- 519.43
名称と別名
165070-68-8Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acidCHEBI:31965DTXSID203321385,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside3-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acidRefChem:170699DTXCID20283232Pelargonidin 3-(6''-malonylglucoside)LMPK12010030pelargonidin-3-O-(6''-malonyl glucoside)
名称をさらに表示
Pelargonidin 3-(6′′-malonylglucoside)Pelargonidin 3-O-[6-O-malonyl]-glucosidePelargonidin 3-O-6-O-malonyl]-glucoside chloride
Pelargonidin-3-O-(6-(malonyl)-glucoside)Q27114738Pelargonidin 3-(6 inverted exclamation marka inverted exclamation marka-malonylglucoside)1-Benzopyrylium, 3-[[6-O-(carboxyacetyl)-|A-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
物性
構造計算による物性
- 極性表面積
- 204 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 12
- 回転可能結合数
- 8
- 重原子数
- 37
- 形式電荷
- 1
- 複雑度
- 787
実験および物理化学的性質
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
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