基本情報
- CAS
86588-89-8- 標準SMILES
O=C(O[C@@H]1[C@@H](c2c(O)cc(O)c3c2O[C@H](c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C3)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1- InChIKey
OBAZBWUNTJYECH-SHHRIEJHSA-N- 分子式
- C44H34O22
- 平均分子量
- 914.7 g/mol
- 単同位体質量
- 914.15417271
概要
[(2R,3R)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate has been reported in Rhodiola sacra, Rhodiola sachalinensis, and other organisms with data available.
名称と識別子
- 優先名称
- [(2R,3R)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
- IUPAC
- [(2R,3R)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
名称と別名
Rhodisin[(2R,3R)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoatePB233'OGCHEMBL422711SCHEMBL13934800DTXSID10131873886588-89-8(2R,2'R,3R,3'R,4R)-5,5',7,7'-Tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4R)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3,3'-diyl ester
データベース識別子
- CAS
86588-89-8- PubChem CID
- 467306
- DTXSID
DTXSID101318738- ChEMBL
CHEMBL422711- Nikkaji
- J264.984E
物性
構造計算による物性
- XLogP
- 4
- 極性表面積
- 395 Ų
- 水素結合供与体数
- 16
- 水素結合受容体数
- 22
- 回転可能結合数
- 9
- 重原子数
- 66
- 形式電荷
- 0
- 複雑度
- 1,630
関連反応
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