基本情報
- CAS
154335-25-8- 標準SMILES
CCC(C)C(CC(O)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C1OC1OC(C)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC- InChIKey
JQKAKAILZMOMBO-UHFFFAOYSA-N- 分子式
- C98H158O51
- 平均分子量
- 2,152.3 g/mol
- 単同位体質量
- 2,150.9770006
名称と識別子
- 優先名称
- Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester
- IUPAC
- 6-[[8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
名称と別名
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester
データベース識別子
- CAS
154335-25-8- PubChem CID
- 131751925
物性
構造計算による物性
- XLogP
- -4
- 極性表面積
- 796 Ų
- 水素結合供与体数
- 26
- 水素結合受容体数
- 51
- 回転可能結合数
- 41
- 重原子数
- 149
- 形式電荷
- 0
- 複雑度
- 4,450
実験および物理化学的性質
Physical DescriptionSolid
化学と産業
薬理情報
Tissue LocationsKidney
Cellular LocationsCytoplasm
関連反応
0 件
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化合物ノート
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