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Moligand™,≥95% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 10 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 3.6 |
|---|
| Canonical Smiles | CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C |
|---|---|
| IUPAC Name | 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 |
| InChIKey | BHTRKEVKTKCXOH-LBSADWJPSA-N |
| INCHI | 1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 |
| Isomeric SMILES | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| WGK Germany | 2 |
| Alternate CAS | 117609-50-4 |
| Molecular Weight | 499.70 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Bile acids, alcohols and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Taurinated bile acids and derivatives |
| Alternative Parents | Dihydroxy bile acids, alcohols and derivatives 7-alpha-hydroxysteroids 3-alpha-hydroxysteroids N-acyl amines Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Taurinated bile acid - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - 7-alpha-hydroxysteroid - 7-hydroxysteroid - Fatty amide - N-acyl-amine - Fatty acyl - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Alkanesulfonic acid - Cyclic alcohol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. |
| External Descriptors | Taurine conjugates |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Jan 08, 2026 | T614340 |
| Specific Rotation[α] | 46 ° (C=1, EtOH) |
|---|---|
| Molecular Weight | 499.700 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 499.297 Da |
| Monoisotopic Mass | 499.297 Da |
| Topological Polar Surface Area | 132.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 858.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Jiating Zheng, Xiaoru Peng, Taifeng Zhu, Shuyao Huang, Chao Chen, Guosheng Chen, Shuqin Liu, Gangfeng Ouyang. (2022) Detection of bile acids in small volume human bile samples via an amino metal-organic framework composite based solid-phase microextraction probe. JOURNAL OF CHROMATOGRAPHY A, [PMID:36345074] [10.1016/j.chroma.2022.463634] |
| 2. Ma Wen, Yang Bingxin, Li Jun, Liu Mingxia, Li Xianjiang, Liu Huwei. (2022) Maltose-functional metal–organic framework assisted laser desorption/ionization mass spectrometry for small biomolecule determination. MICROCHIMICA ACTA, 189 (7): (1-8). [PMID:35689150] [10.1007/s00604-022-05338-x] |
| 3. Xiaoxu Cheng, Zifeng Pi, Zhong Zheng, Shu Liu, Fengrui Song, Zhiqiang Liu. (2022) Combined 16S rRNA gene sequencing and metabolomics to investigate the protective effects of Wu-tou decoction on rheumatoid arthritis in rats. JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES, [PMID:35447521] [10.1016/j.jchromb.2022.123249] |
| 4. Wentao Sun, Yang Zhou, Hongmei Xue, Haitao Hou, Guowei He, Qin Yang. (2022) Endoplasmic reticulum stress mediates homocysteine-induced hypertrophy of cardiac cells through activation of cyclic nucleotide phosphodiesterase 1C. ACTA BIOCHIMICA ET BIOPHYSICA SINICA, [PMID:35538034] [10.3724/abbs.2022009] |
| 5. Yufei Sun, Zhiqiang Liu, Zifeng Pi, Fengrui Song, Jianlin Wu, Shu Liu. (2021) Poria cocos could ameliorate cognitive dysfunction in APP/PS1 mice by restoring imbalance of Aβ production and clearance and gut microbiota dysbiosis. PHYTOTHERAPY RESEARCH, 35 (5): (2678-2690). [PMID:33432644] [10.1002/ptr.7014] |
| 6. Chen Guang, Gao Cheng, Yan Ya’nan, Wang Tao, Luo Chengliang, Zhang Mingyang, Chen Xiping, Tao Luyang. (2020) Inhibiting ER Stress Weakens Neuronal Pyroptosis in a Mouse Acute Hemorrhagic Stroke Model. MOLECULAR NEUROBIOLOGY, 57 (12): (5324-5335). [PMID:32880859] [10.1007/s12035-020-02097-9] |
| 7. Di Wu, Yuanming Zhai, Jin Yan, Kailin Xu, Qing Wang, Yuanzhi Li, Hui Li. (2015) Binding mechanism of tauroursodeoxycholic acid to human serum albumin: insights from NMR relaxation and docking simulations. RSC Advances, 5 (15): (11036-11042). [PMID:] [10.1039/C4RA11422A] |
| 8. Shun Zhang, Ting Cai, Jing Lin, Jia-Juan Liu, Yong-Gang Zhao, Min-Yi Cao. (2024) Analysis of 15 bile acids in human plasma based on C18 functionalized magnetic organic polymer nanocomposite coupled with liquid chromatography-tandem mass spectrometry. JOURNAL OF CHROMATOGRAPHY A, [PMID:38704923] [10.1016/j.chroma.2024.464962] |
| 9. Xinye Shi, Yuandi Xue, Yuxin Tu, Canrong Chen, Yajing Zhang, Zian Lin, Zongwei Cai. (2024) Covalent organic framework-based solid phase microextraction coupled with electrospray ionization mass spectrometry for the quantitative assessment of abnormal bile acids by triclosan exposure in mice. TALANTA, [PMID:39700720] [10.1016/j.talanta.2024.127398] |
| 10. Jun Lin, Qixing Nie, Jie Cheng, Ya-Ni Zhong, Tianyao Zhang, Xiuying Zhang, Xiaoyan Ge, Yong Ding, Canyang Niu, Yuhua Gao, Kai Wang, Mingxin Gao, Xuemei Wang, Weixuan Chen, Chuyu Yun, Chuan Ye, Jinkun Xu, Weike Shaoyong, Lijun Zhang, Pan Shang, Xi Luo, Zhiwei Zhang, Xin Zheng, Xueying Sha, Jinxin Zhang, Shaoping Nie, Xuguang Zhang, Fazheng Ren, Huiying Liu, Erdan Dong, Xiao Yu, Linong Ji, Yanli Pang, Jin-Peng Sun, Changtao Jiang. (2025) A microbial amino-acid-conjugated bile acid, tryptophan-cholic acid, improves glucose homeostasis via the orphan receptor MRGPRE. CELL, [PMID:40446798] [10.1016/j.cell.2025.05.010] |
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