(3a,5b,6b,7b)-3,6,7-三羟基-胆烷-24-酸 | 2393-59-1
(3a,5b,6b,7b)-3,6,7-三羟基-胆烷-24-酸
b-Muricholic Acid
2393-59-1
C24H40O5
408.5714
名称和标识符
MDL |
MFCD00271403 |
InChIKey |
DKPMWHFRUGMUKF-DHJCVKGESA-N |
Inchi |
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20?,21+,22-,23-,24-/m1/s1 |
SMILES |
OC(CC[C@H]([C@H]1CC[C@H]2C3[C@@H](O)[C@@H](O)[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C)=O |
别名信息
- 中文别名 -
- β-鼠胆酸
- (3a,5b,6b,7b)-3,6,7-三羟基-胆烷-24-酸
- Β-鼠胆酸
- 英文别名 -
- Cholan-24-oic acid,3,6,7-trihydroxy-, (3a,5b,6b,7b)-
- β-Muricholic Acid
- (3α,5β,6β,7β)-3,6,7-Trihydroxycholan-24-oic acid
- 5beta-Cholanic acid-3alpha,6beta,7beta-triol
- CHEBI:81298
- beta-MCA
- (4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,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]pentanoic acid
- 3a,6b,7b-Trihydroxy-5b-cholan-24-oate
- Cholan-24-oic acid, 3,6,7-trihydroxy-, (3alpha,5beta,6beta,7beta)-
- J-015285
- (3a,5b,6b,7b)-3,6,7-trihydroxy-Cholan-24-oic acid
- DKPMWHFRUGMUKF-CRKPLTDNSA-N
- beta-muricholic acid
- 3a,6b,7b-Trihydroxy-5b-cholanoate
- (3alpha,5beta,6beta,7beta)-3,6,7-trihydroxycholan-24-oic acid
- ST 24:1
- O5
- NS00074080
- 3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid
- 2393-59-1
- Cholan-24-oic acid, 3,6,7-trihydroxy-, (3a,5b,6b,7b)-
- beta -Muricholic Acid
- CS-0129902
- 3a,6b,7b-Trihydroxy-5b-cholanoic acid
- 5b-Cholanic acid-3a,6b,7b-triol
- LMST04010067
- 3,6,7-trihydroxy-5beta-cholan-24-oic acid
- AT16547
- C17726
- EX-A5257
- 3alpha,6beta,7beta-Trihydroxy-5beta-cholan-24-oic Acid
- SCHEMBL1272488
- b-Muricholic acid
- Q27155232
- 3a,6b,7b-trihydroxy-5b-Cholanate
- (4R)-4-[(3R, 5R, 6S, 7R, 8S, 9S, 10R, 13R, 14S, 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]pentanoic acid
- HY-133707
- 3a,6b,7b-trihydroxy-5b-Cholanic acid
物化性质
实验特性
折射率 |
1.558 |
沸点 |
565.7°Cat760mmHg |
熔点 |
226 °C |
闪点 |
310°C |
密度 |
1.184 |
计算特性
精确分子量 |
408.287574 |
氢键供体数量 |
4 |
氢键受体数量 |
5 |
可旋转化学键数量 |
4 |
同位素质量 |
408.287574 |
重原子数量 |
29 |
复杂度 |
637 |
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 |
5 |
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) |
3.9 |
拓扑分子极性表面积 |
98 |