b-D-吡喃葡萄糖醛酸,(2R)-2-(3,4-二羟基苯基)-3,4-二氢-5-羟基-4-氧代-2H-1-苯并吡喃-7-基 | 133360-47-1
b-D-吡喃葡萄糖醛酸,(2R)-2-(3,4-二羟基苯基)-3,4-二氢-5-羟基-4-氧代-2H-1-苯并吡喃-7-基
b-D-Glucopyranosiduronic acid,(2R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl
133360-47-1
C21H20O12
464.3763
名称和标识符
InChIKey |
YSORAXGDTRAEMV-UHFFFAOYSA-N |
Inchi |
InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30) |
SMILES |
OC1C=CC(C2CC(=O)C3=C(C=C(C=C3O2)OC2OC(C(=O)O)C(O)C(O)C2O)O)=CC=1O |
别名信息
- 英文别名 -
- b-D-Glucopyranosiduronic acid,(2R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl
- b-D-Glucopyranosiduronic acid,(2R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5-hydroxy-4-oxo-2H-1-be...
- eriodictyol 7-glucuronide
- (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid
- beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-2,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl, (R)-
- Eriodictyol 7-O-beta-D-glucuronide
- (2R)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid
- 2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl hexopyranosiduronic acid
- (R)-2-(3,4-dihydroxyphenyl)-2,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
- DTXSID50928088
- Q27134352
- Eriodictyol-7-glucuronide
- 133360-47-1
- (2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- Eriodictyol 7-glucuronide
- CHEBI:65860
物化性质
计算特性
精确分子量 |
464.09547607g/mol |
氢键供体数量 |
7 |
氢键受体数量 |
12 |
可旋转化学键数量 |
4 |
同位素质量 |
464.09547607g/mol |
重原子数量 |
33 |
复杂度 |
732 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
6 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
0.5 |
拓扑分子极性表面积 |
203Ų |
b-D-吡喃葡萄糖醛酸,(2R)-2-(3,4-二羟基苯基)-3,4-二氢-5-羟基-4-氧代-2H-1-苯并吡喃-7-基推荐生产厂家