Cas no 39016-49-4 (Cholan-24-oic acid,3,6,7-trihydroxy-, (3a,5b)-)
39016-49-4 structure
Product Name:Cholan-24-oic acid,3,6,7-trihydroxy-, (3a,5b)-
CAS No:39016-49-4
MF:C24H40O5
MW:408.57140827179
CID:306133
PubChem ID:119473
Update Time:2025-04-19
Cholan-24-oic acid,3,6,7-trihydroxy-, (3a,5b)- Chemical and Physical Properties
Names and Identifiers
-
- Cholan-24-oic acid,3,6,7-trihydroxy-, (3a,5b)-
- (3alpha,5beta)-3,6,7-trihydroxy-cholan-24-oic acid
- Cholan-24-oic acid, 3,6,7-trihydroxy-, (3alpha,5beta)-
- (3alpha,5beta)-3,6,7-trihydroxy-cholan-24-oate
- Muricholic acid
- 3,6,7-Trihydroxy-5-cholanoic acid
- DTXSID901317089
- 39016-49-4
- muricholate
- 3alpha,6,7-trihydroxy-5beta-cholanic acid
- CHEBI:134216
- 3alpha,6alpha,7beta-Trihydroxy-5beta-cholanoic acid
- (4R)-4-[(3R,5R,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
- 3,6,7-trihydroxy-5-cholanoate
- trihydroxy-5alpha-cholanoate
- 3alpha,6alpha,7beta-trihydroxy-5beta-cholanoate
- Trihydroxy-5alpha-cholanoic acid
- NS00121031
-
- 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
- InChI Key： DKPMWHFRUGMUKF-JDDNAIEOSA-N
- SMILES： OC1C([C@@H]2C[C@@H](CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21)O)O
Computed Properties
- Exact Mass: 408.2877
- Monoisotopic Mass: 408.28757437g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 29
- Rotatable Bond Count: 4
- Complexity: 637
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.9
- Topological Polar Surface Area: 98?2
Experimental Properties
- PSA: 97.99
- LogP: 2.72
Cholan-24-oic acid,3,6,7-trihydroxy-, (3a,5b)- Related Literature
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Yanan Yang,Chongming Wu Food Funct. 2022 13 7409
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Yanan Yang,Chongming Wu Food Funct. 2022 13 7409
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Lin Zhu,Shuaizhen Fang,Wenwen Liu,Hong Zhang,Yaqiong Zhang,Zhuohong Xie,Puyu Yang,Jianchun Wan,Boyan Gao,Liangli (Lucy) Yu Food Funct. 2023 14 7574
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Huanjing Zhu,Fang Zhao,Wenjun Zhang,Wenxu Xia,Ying Chen,Yanrong Liu,Zhiwen Fan,Yumeng Zhang,Yao Yang Food Funct. 2022 13 725
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Yuan Cui,Yan Yin,Shilan Li,Zhengli Wu,Yisha Xie,Qingfan Qian,Hao Yang,Xinli Li Food Funct. 2022 13 2805
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