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Tauroursodeoxycholic Acid Dihydrate - 98%, high purity , CAS No.117609-50-4
Basic Description
Synonyms
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;dihydrate | MFCD09750398 | Tauroursodeoxycholate dihydrate | U
Specifications & Purity
Moligand™, ≥98%
Shipped In
Normal
Grade
Moligand™
Product Description
Tauroursodeoxycholate dihydrodrate (TUDCA dihydrate; ur 906 dihydrite; taurolite dihydrite) is an inhibitor of endoplasmic reticulum stress. Tauroursodeoxyhold significantly reduced the expression of apoptosis molecules such as caspase-3 and caspase-12. Tauroursodeoxyhold also inhibited ERK.
Taxonomic Classification
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
Vitamin D and derivatives Triterpenoids Dihydroxy bile acids, alcohols and derivatives 7-hydroxysteroids 3-alpha-hydroxysteroids N-acyl amines Sulfonyls Organosulfonic acids Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Taurinated bile acid - Triterpenoid - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - 7-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - 3-hydroxysteroid - Fatty acyl - N-acyl-amine - Fatty amide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Cyclic alcohol - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - 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
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488202190
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488202190
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;dihydrate
INCHI
InChI=1S/C26H45NO6S.2H2O/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);2*1H2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;;/m1../s1
InChIKey
BNXLUNVCHFIPFY-GUBAPICVSA-N
Smiles
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.O.O
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.O.O
Alternate CAS
14605-22-2
PubChem CID
71306862
Molecular Weight
535.7
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
535.700 g/mol
XLogP3
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
7
Exact Mass
535.318 Da
Monoisotopic Mass
535.318 Da
Topological Polar Surface Area
134.000 Ų
Heavy Atom Count
36
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
3
Citations of This Product
1.
Jingyi Hu,Hai Huang,Yuan Che,Chujie Ding,Lu Zhang,Yun Wang,Haiping Hao,Hong Shen,Lijuan Cao.
(2020-09-18)
Qingchang Huashi Formula attenuates DSS-induced colitis in mice by restoring gut microbiota-metabolism homeostasis and goblet cell function.. Journal of ethnopharmacology,
266
(113394-113394).
2.
Xi Chen, Long-Yun Li, Jin-Lan Jiang, Kai Li, Zhen-Bo Su, Fu-Qiang Zhang, Wen-Jing Zhang, Guo-Qing Zhao.
(2018)
Propofol elicits autophagy via endoplasmic reticulum stress and calcium exchange in C2C12 myoblast cell line. PLoS One,
13
(5):
(e0197934).
3.
Guang Chen,Gang Yu,Zheng Yong,Hui Yan,Ruibin Su,Huijun Wang.
(2021-02-13)
A large dose of methamphetamine inhibits drug‑evoked synaptic plasticity via ER stress in the hippocampus.. Molecular medicine reports,
23
((4)):
4.
Qian Fang, Xiaoying Hou, Limei Fan, Yufei Deng, Xiaoxuan Li, Hongyun Zhang, Haiping Wang, Zhengqi Fu, Binlian Sun, Xiji Shu, Hongzhi Du, Yuchen Liu.
(2025)
Gut microbiota derived DCA enhances FOLFOX efficacy via Ugt1a6b mediated enterohepatic circulation in colon cancer. PHARMACOLOGICAL RESEARCH,
213
(107636).
5.
Yilong Liu, Ruoqi Wang, Jinren Zhou, Qiang Lyu, Xiaoyong Zhao, Xiaochun Yang, Kunsong Chen, Zhiwei Gao, Xian Li.
(2025)
Myricetin alleviates high-fat diet-induced atherosclerosis in ApoE−/− mice by regulating bile acid metabolism involved in gut microbiota remodeling. Food & Function,
6.
Wen Ma, Mingxia Liu, Mengling Tu, Gang Wang, Jun Li, Fen Liu, Jian Yang, Xianjiang Li.
(2024)
Novel multi-layered MXene as laser desorption ionization mass spectrometry matrix for rapid detection of small biomolecules. CHEMICAL ENGINEERING JOURNAL,
500
(157466).
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6 Citations
L2410460