基本情報
- CAS
79886-49-0- 標準SMILES
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1- InChIKey
LLENXGNWVNSBQG-VFTFQOQOSA-N- 分子式
- C27H24O18
- 平均分子量
- 636.5 g/mol
- 単同位体質量
- 636.09626391
概要
1,2,6-tris-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. It is a galloyl beta-D-glucose and a gallate ester. It is functionally related to a beta-D-glucose and a gallic acid.
名称と識別子
- 優先名称
- 1,2,6-Tri-O-Galloyl-Beta-D-Glucose
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
- 英語名
- 1,2,6-Tri-O-galloyl-beta-D-glucose
- 分子式
- C27H24O18
- 分子量
- 636.47
名称と別名
79886-49-01,2,6-Tri-O-galloyl-beta-D-glucose[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate((2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoateRefChem:10521041,2,6-Trigalloylglucose1,2,6-Trigalloyl glucose1,2,6-Tri-O-galloylglucose1-O,2-O,6-O-Trigalloyl-beta-D-glucose1,2,6-Tri-O-galloyl-|A-D-glucose1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose1,2,6-tris-O-galloyl-beta-D-glucose
名称をさらに表示
1-O,2-O,6-O-トリガロイル-ベータ-D-グルコース1,2,6-Tri-O-galloyl-β-D-glucose1,2,6-tri-O-galloyl-β-D-glucopyranose1,2,6-Tri-galloyl-beta-D-glucose1,2,6-tri-O-galloyl β-D-glucopyranosideβ-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate)
CHEMBL447974126-Tri-O-galloyl-beta-D-glucoseeuphormisin M31,2,6-trikis-O-galloyl-beta-D-glucose1,2,6-tri-O-gallose-beta-D-glucopyranose1,2,6-tri-o-galloyl-beta-d-glucopyranoseC04360beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate)
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 311 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
- 45
- 形式電荷
- 0
- 複雑度
- 1,010
物理化学的性質
- 融点
- 229 · 229-232 °C
- 沸点
- 1103.594 · 1103.594±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.987 · 1.987±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 外見
- Solid
- 酸解離定数(Pka)
- 8.368 · 8.368±0.15(predicted)
- 色
- White to off-white
化学と産業
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BOC Sciences[email protected]
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BOC Sciences+1-631-485-4226 · [email protected]
補足説明
定義ChEBI: A galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions.
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