2-(3,4-Dihydroxyphenyl)-3-((O-beta-D-glucopyranosyl-(1->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
基本情報
- CAS
134953-93-8- 標準SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O- InChIKey
XEFNBVWDOQCMSG-GJHFDJSNSA-N- 分子式
- C33H40O21
- 平均分子量
- 772.7 g/mol
- 単同位体質量
- 772.20620828
概要
Hyperin 6''-[glucosyl-(1→3)-rhamnoside] has been reported in Camellia sinensis with data available.
名称と識別子
- 優先名称
- 2-(3,4-Dihydroxyphenyl)-3-((O-beta-D-glucopyranosyl-(1->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
- IUPAC
- 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
- 英語名
- quercetin 3-glucosyl(1-3)rhamnosyl(1-6)galactoside
- 分子式
- C33H40O21
- 分子量
- 772.66
名称と別名
Quercetin 3-glucosyl(1-3)rhamnosyl(1-6)galactoside134953-93-8Quercetin-3-Glu-Rha-GalRefChem:9091902-(3,4-Dihydroxyphenyl)-3-((O-beta-D-glucopyranosyl-(1->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-oneq-Glu-rha-galHyperin 6''-[glucosyl-(1->3)-rhamnoside]Quercetin 3-glucosyl-(1->3)-rhamnosyl-(1->6)-galactoside3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-oneCHEMBL1957044SCHEMBL30637460DTXSID20928833
名称をさらに表示
Quercetin 3-O-β-D-glucosyl-(1→3)-α-L-rhamnosyl-(1→6)-β-D-galactoside4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→6)-β-D-galactopyranosyl)oxy]-5,7-dihydroxy-
LMPK121120553-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-galactopyranoside2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl hexopyranosyl-(1->3)-6-deoxyhexopyranosyl-(1->6)hexopyranoside
データベース識別子
- CAS
134953-93-8- PubChem CID
- 5492482
- DTXSID
DTXSID20928833- ChEMBL
CHEMBL1957044- Nikkaji
- J410.479J
物性
構造計算による物性
- XLogP
- -2.9
- 極性表面積
- 345 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 21
- 回転可能結合数
- 9
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,320
実験および物理化学的性質
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
物理化学的性質
- 沸点
- 1149.1 · 1149.1±65.0 °C(Predicted)
- 比重(密度)
- 1.84 · 1.84±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 6.17 · 6.17±0.40(Predicted)
化学と産業
薬理情報
Cellular LocationsCytoplasm
関連反応
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