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Chemical structure of Tauroursodeoxycholate dihydrate

GC34831

Tauroursodeoxycholate dihydrate

Also known as 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

Tauroursodeoxycholate (Tauroursodeoxycholic acid; TDUCA) dihydrate is an endoplasmic reticulum (ER) stress inhibitor· Tauroursodeoxycholate significantly reduces expression of apoptosis molecules, such as caspase-3 and caspase-12· Tauroursodeoxycholate also inhibits ERK

ChemicalCAS117609-50-4MW535.73FormulaC26H49NO8S
CAS number
117609-50-4
Molecular weight
535.73
Formula
C26H49NO8S
Solubility
DMSO ： 83·33 mg/mL (155·54 mM) ,Water：12·5mg/mL(25·02 mM)
InChIKey
BNXLUNVCHFIPFY-GUBAPICVSA-N
Catalogue number
GC34831
Brand
GLPBIO
Computed properties PubChem CID 71306862 · TPSA 134 Ų · H-bond donors 6 · H-bond acceptors 8
TPSA
134 Ų
H-bond donors
6
H-bond acceptors
8
Rotatable bonds
7
Heavy atoms
36

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

Computed descriptors from PubChem (CID 71306862), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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