基本情報
- CAS
110082-89-8- 標準SMILES
O=C(O[C@@H]1[C@H](O)C[C@@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1- InChIKey
MFFWGSMFANTCDY-LGFATHPOSA-N- 分子式
- C28H24O18
- 平均分子量
- 648.5 g/mol
- 単同位体質量
- 648.09626391
概要
Benzoic acid, 3,4,5-trihydroxy-, 4-carboxy-6-hydroxy-1,2,4-cyclohexanetriyl ester, (1R-(1alpha,2beta,4alpha,6alpha)-)- has been reported in Castanopsis fissa with data available.
名称と識別子
- 優先名称
- Benzoic acid, 3,4,5-trihydroxy-, 4-carboxy-6-hydroxy-1,2,4-cyclohexanetriyl ester, (1R-(1alpha,2beta,4alpha,6alpha)-)-
- IUPAC
- (1S,3R,4R,5R)-3-hydroxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
名称と別名
110082-89-81,3,4-Tri-O-galloylquinic acidBenzoic acid, 3,4,5-trihydroxy-, 4-carboxy-6-hydroxy-1,2,4-cyclohexanetriyl ester, (1R-(1alpha,2beta,4alpha,6alpha)-)-Benzoic acid,3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-6-hydroxy-1,2,4-cyclohexanetriylesterCHEMBL451413GN-8SCHEMBL29829122DTXSID00149140(1S,3R,4R,5R)-3-hydroxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid(1S,3R,4R,5R)-3-hydroxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acidBenzoic acid, 3,4,5-trihydroxy-, 4-carboxy-6-hydroxy-1,2,4-cyclohexanetriyl ester, [1R-(1a,2b,4a,6a)]-
データベース識別子
- CAS
110082-89-8- PubChem CID
- 452237
- DTXSID
DTXSID00149140- ChEMBL
CHEMBL451413
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 319 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 18
- 回転可能結合数
- 10
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 1,100
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