基本情報
- CAS
96935-16-9- 標準SMILES
C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)Oc3cccc(O)c3O)[C@H]2C[C@@H]1O[C@@H]1O[C@H](COC(=O)c2cccc(O)c2O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
FQFLPXQDVYDGMN-ZJZBFNCMSA-N- 分子式
- C35H42O20
- 平均分子量
- 782.7 g/mol
- 単同位体質量
- 782.22694372
概要
Depressoside has been reported in Gentiana depressa with data available.
名称と識別子
- 優先名称
- Depressoside
- IUPAC
- (2,3-dihydroxyphenyl) (1S,4aS,6S,7R,7aS)-6-[(2R,3R,4S,5S,6R)-6-[(2,3-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
名称と別名
Depressoside96935-16-9(2,3-dihydroxyphenyl) (1S,4aS,6S,7R,7aS)-6-[(2R,3R,4S,5S,6R)-6-[(2,3-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate(2,3-dihydroxyphenyl) (1S,4aS,6S,7R,7aS)-6-((2R,3R,4S,5S,6R)-6-((2,3-dihydroxybenzoyl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylateRefChem:132030DTXSID909142482,3-dihydroxyphenyl (1S,4aS,6S,7R,7aS)-6-{[6-O-(2,3-dihydroxybenzoyl)-beta-D-glucopyranosyl]oxy}-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate2,3-Dihydroxyphenyl 6-{[6-O-(2,3-dihydroxybenzoyl)hexopyranosyl]oxy}-1-(hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
データベース識別子
- CAS
96935-16-9- PubChem CID
- 180722
- DTXSID
DTXSID90914248
物性
構造計算による物性
- XLogP
- -0.6
- 極性表面積
- 321 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 20
- 回転可能結合数
- 12
- 重原子数
- 55
- 形式電荷
- 0
- 複雑度
- 1,350
関連反応
0 件
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化合物ノート
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