60889-05-6 (2-（3,4-二羟基苯基）-5,7-二羟基-4-氧代-4H-色烯-3-基硫酸氢盐,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate)

快速询单

结构式：

2-（3,4-二羟基苯基）-5,7-二羟基-4-氧代-4H-色烯-3-基硫酸氢盐MOL文件

CAS号：

60889-05-6

中文名称：

2-（3,4-二羟基苯基）-5,7-二羟基-4-氧代-4H-色烯-3-基硫酸氢盐

英文名称：

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate

分子式：

C₁₅H₁₀O₁₀S

分子量：

382.298903942108

2-（3,4-二羟基苯基）-5,7-二羟基-4-氧代-4H-色烯-3-基硫酸氢盐(60889-05-6)名称与标识符

名称

英文别名：

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] hydrogen sulfate;Sulfuric acid 3',4',5,7-tetrahydroxyflavone-3-yl ester;Quercetin 3-sulfate;quercetin 3-monosulphate;quercetin 3-(hydrogen sulfate);quercetin 3-O-sulfate;4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy);SCHEMBL3403244;DTXSID10209729;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-ylhydrogensulfate;XSS6HSA3AJ;Quercetinsulfonicacid;4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy)-;60889-05-6;Flavone, 3,3',4',5,7-pentahydroxy-, 3-sulfate (ester);UNII-XSS6HSA3AJ;CHEBI:17730;2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(SULFOOXY)-4H-1-BENZOPYRAN-4-ONE;Q7271328;LMPK12112304;C00616;CHEMBL1207957;4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(SULFOOXY)-;DS-016219;

标识符

InChIKey：

DNAYVNOVGHZZLH-UHFFFAOYSA-N

Inchi：

1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)

SMILES：

S(=O)(=O)(O)OC1C(C2C(=CC(=CC=2OC=1C1C=CC(=C(C=1)O)O)O)O)=O

2-（3,4-二羟基苯基）-5,7-二羟基-4-氧代-4H-色烯-3-基硫酸氢盐(60889-05-6)物化性质

实验特性

PSA : 170.82

计算特性

精确分子量 : 381.9994
氢键供体数量 : 5
氢键受体数量 : 10
可旋转化学键数量 : 3
同位素质量 : 381.99946769g/mol
重原子数量 : 26
复杂度 : 696
同位素原子数量 : 0
确定原子立构中心数量 : 0
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） : 1.6
拓扑分子极性表面积 : 179Å²

2-（3,4-二羟基苯基）-5,7-二羟基-4-氧代-4H-色烯-3-基硫酸氢盐(60889-05-6)相关文献

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8. O-Sulfation disposition of curcumin and quercetin in SULT1A3 overexpressing HEK293 cells: the role of arylsulfatase B in cellular O-sulfation regulated by transporters
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9. Different antitumor effects of quercetin, quercetin-3′-sulfate and quercetin-3-glucuronide in human breast cancer MCF-7 cells
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10. Mutual interactions between flavonoids and enzymatic and transporter elements responsible for flavonoid disposition via phase II metabolic pathways
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