基本信息
- 标准SMILES
C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N- 分子式
- C18H24O5S
- 平均分子量
- 352.4 g/mol
- 单同位素质量
- 352.13444487
概述
17beta-estradiol 3-sulfate is a steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. It has a role as a mammalian metabolite. It is a steroid sulfate and a 17beta-hydroxy steroid. It is functionally related to a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-sulfate(1-).
名称与标识
- 首选名称
- 17Beta-estradiol sulfate
- IUPAC
- [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- 中文名
- 雌二醇杂质
- 英文名
- estradiol-3-sulfate
- 分子式
- C18H24O5S
- 分子量
- 352.45
名称与别名
Estradiol-3-sulfateEstradiol-17beta 3-sulfateEstradiol 3-sulphate17beta-estradiol 3-sulfate4NKQ3751P6CHEBI:4866estra-1,3,5(10)-triene-3,17beta-diol 3-sulfateEstra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(hydrogen sulfate)17beta-estradiol sulfateRefChem:908259481-96-9[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
展开更多名称
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-(hydrogen sulfate)
CHEMBL162811117beta-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfatebeta-estradiol 3-sulfateESTRADIOL 3-SULFATEUNII-4NKQ3751P61,3,5[10]-estratriene-3,17beta-diol 3-sulfatebEDOs((8R,9S,13S,14S,17S)-17-HYDROXY-13-METHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA(A)PHENANTHREN-3-YL) HYDROGEN SULFATE
数据库标识
- CAS
481-96-9- PubChem CID
- 66416
- DTXSID
DTXSID30964000- ChEMBL
CHEMBL1628111- ChEBI
CHEBI:4866- UNII
- 4NKQ3751P6
- Nikkaji
- J464.382H
性质
结构计算性质
- XLogP
- 2.1
- 极性表面积
- 92.2 Ų
- 氢键供体
- 2
- 氢键受体
- 5
- 可旋转键
- 2
- 重原子
- 24
- 形式电荷
- 0
- 复杂度
- 585
实验与物化性质
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Sulfates [ST0502]
LogP2.936
Solubility3.6 mg/L at 27 °C
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point178.5 °C
Physical DescriptionSolid
Collision Cross Section193.17 Ų [M-H]-
物理化学性质
- 密度
- 1.354 · 1.354±0.06 g/cm3(Predicted)
- 酸度系数(pKa)
- -3.82 · -3.82±0.18(Predicted)
化学与工业
药理信息
Tissue LocationsKidney
Cellular LocationsCytoplasm
上下游产品信息
下游产品
供应商1 家
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
相关反应
0 条
当前筛选下没有反应记录。
关联笔记
加载中…