基本情報
- 標準SMILES
CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(O)C1O- InChIKey
MGCIVWNKCIWQHX-QPJJXVBHSA-N- 分子式
- C35H46O20
- 平均分子量
- 786.7 g/mol
- 単同位体質量
- 786.25824387
概要
Magnoloside B is an oligosaccharide.
名称と識別子
- 優先名称
- Magnoloside B
- IUPAC
- [2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
名称と別名
Magnoloside B116872-05-0[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateRefChem:1553002-(3,4-Dihydroxyphenethoxy)-5-hydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-3-((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-4-yl 3-(3,4-dihydroxyphenyl)acrylateSCHEMBL31621490CHEBI:81269TN7134C17679Q27155210
データベース識別子
- ChEBI
CHEBI:81269
物性
構造計算による物性
- XLogP
- -2.1
- 極性表面積
- 324 Ų
- 水素結合供与体数
- 12
- 水素結合受容体数
- 20
- 回転可能結合数
- 14
- 重原子数
- 55
- 形式電荷
- 0
- 複雑度
- 1,230
関連反応
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