2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-三羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸 | 25696-60-0
2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-三羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸
Ethanesulfonic acid,2-[[(3a,5b,6b,7b)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-
25696-60-0
C26H45NO7S
515.703
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-三羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸结构式
2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-三羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸价格
名称和标识符
MDL |
MFCD01310715 |
InChIKey |
XSOLDPYUICCHJX-UHFFFAOYSA-N |
Inchi |
InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34) |
SMILES |
OS(CCNC(CCC(C1CCC2C3C(O)C(O)C4CC(CCC4(C)C3CCC12C)O)C)=O)(=O)=O |
别名信息
- 中文别名 -
- 2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-三羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸
- 英文别名 -
- Ethanesulfonic acid,2-[[(3a,5b,6b,7b)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-
- Tauro-β-muricholic Acid
- Tauro-β-muricholic A
- tauroβ-muricholic acid
- Cholane, ethanesulfonic acid deriv.
- Taurine,N-(3a,6b,7b-trihydroxy-5b-cholan-24-oyl)- (8CI)
- Tauro-b-muricholate
- Tauro-b-muricholic acid
- N-(3a,6b,7b-trihydroxy-5b-cholan-24-oyl)-Taurine
- T-alpha-MC
- DTXSID80948572
- Ethanesulfonic acid, 2-(((3alpha,5beta,6beta,7beta)-3,6,7-trihydroxy-24-oxocholan-24-yl)amino)-
- 2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
- Tauromuricholic acid
- tauro-beta-muricholic acid
- SCHEMBL21712539
- 3,6,7-Trihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid
- Tauro-alpha-muricholate
- 25696-60-0
- Tauro-alpha-muricholic acid
- NS00126721
物化性质
实验特性
计算特性
精确分子量 |
515.29185 |
氢键供体数量 |
5 |
氢键受体数量 |
7 |
可旋转化学键数量 |
7 |
同位素质量 |
515.29167395g/mol |
重原子数量 |
35 |
复杂度 |
891 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
8 |
不确定原子立构中心数量 |
3 |
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) |
2.6 |
拓扑分子极性表面积 |
153Ų |
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2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-三羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊二烯并[a]菲-17-基]戊酰]氨基]乙烷磺酸推荐生产厂家