(2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-((6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-4H-1-benzopyran-4-one
基本情報
- CAS
54835-98-2- 標準SMILES
O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1- InChIKey
UNTKZTADYPALEE-RKLFNRSMSA-N- 分子式
- C28H26O14
- 平均分子量
- 586.5 g/mol
- 単同位体質量
- 586.1322555
概要
Prunin 6''-O-gallate is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', and a (6''-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. It has a role as a metabolite. It is a member of 4'-hydroxyflavanones, a beta-D-glucoside, a gallate ester, a dihydroxyflavanone, a monosaccharide derivative and a flavanone glycoside.
名称と識別子
- 優先名称
- (2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-((6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-4H-1-benzopyran-4-one
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
名称と別名
DTXSID90110351954835-98-2RefChem:934758DTXCID201535199(2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-((6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-4H-1-benzopyran-4-onePrunin 6''-O-gallateSCHEMBL30578161CHEBI:73787Q271441095,7,4'-trihydroxyflavanone 7-O-glucoside-6"-O-gallate(2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside
データベース識別子
- CAS
54835-98-2- PubChem CID
- 71728355
- DTXSID
DTXSID901103519- ChEBI
CHEBI:73787
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 233 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 14
- 回転可能結合数
- 7
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 930
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