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Chemical structure of Taurocholic Acid 3-sulfate

GC44994

Taurocholic Acid 3-sulfate

Also known as 2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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

Taurocholic acid 3-sulfate (TCA3S) is a metabolite of the conjugated bile acid taurocholic acid

ChemicalCAS67030-62-0MW595.8FormulaC26H45NO10S2
CAS number
67030-62-0
Molecular weight
595.8
Formula
C26H45NO10S2
Solubility
0·3mg/mL in DMSO, 1mg/mL in DMF
InChIKey
LKTXOQJJFLAZRW-HZAMXZRMSA-N
Catalogue number
GC44994
Brand
GLPBIO
Computed properties PubChem CID 14454428 · XLogP 1.8 · TPSA 204 Ų · H-bond donors 5
XLogP
1.8
TPSA
204 Ų
H-bond donors
5
H-bond acceptors
10
Rotatable bonds
9
Heavy atoms
39

SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C

Computed descriptors from PubChem (CID 14454428), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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