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Chemical structure of Taurochenodeoxycholate-3-sulfate

GC65381

Taurochenodeoxycholate-3-sulfate

Also known as 2-[[(4R)-4-[(3R,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-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

Taurochenodeoxycholate-3-sulfate is a bile salt found in urine

ChemicalCAS67030-59-5MW579.77FormulaC26H45NO9S2
CAS number
67030-59-5
Molecular weight
579.77
Formula
C26H45NO9S2
Solubility
H2O ： 50 mg/mL (86·24 mM; Need ultrasonic)
InChIKey
GLVWZDCWCRWVFM-RZGYGYJVSA-N
Catalogue number
GC65381
Brand
GLPBIO
Computed properties PubChem CID 194244 · XLogP 3.2 · TPSA 184 Ų · H-bond donors 4
XLogP
3.2
TPSA
184 Ų
H-bond donors
4
H-bond acceptors
9
Rotatable bonds
9
Heavy atoms
38

SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C

Computed descriptors from PubChem (CID 194244), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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