基本情報
- CAS
56190-05-7- 標準SMILES
CC(CC[C@@]1(O)O[C@H]2CC3C4CC=C5CC([C@]6(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
NVMFOPGJOKRLTD-OMQHOTSQSA-N- 分子式
- C63H104O32
- 平均分子量
- 1,373.5 g/mol
- 単同位体質量
- 1,372.6510711
概要
beta-D-Glucopyranoside, (3-beta,22-alpha)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-6)-O-6-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-3)- has been reported in Allium narcissiflorum with data available.
名称と識別子
- 優先名称
- beta-D-Glucopyranoside, (3-beta,22-alpha)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-6)-O-6-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-3)-
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
名称と別名
beta-D-Glucopyranoside, (3-beta,22-alpha)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-6)-O-6-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-3)-RefChem:1079659(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-((4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-en-16-yl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triolAlliumoside D56190-05-7
データベース識別子
- CAS
56190-05-7- PubChem CID
- 3043811
物性
構造計算による物性
- XLogP
- -4.8
- 極性表面積
- 515 Ų
- 水素結合供与体数
- 20
- 水素結合受容体数
- 32
- 回転可能結合数
- 19
- 重原子数
- 95
- 形式電荷
- 0
- 複雑度
- 2,580
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