Taurodeoxycholic Acid
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
Molecular Identity
Taurodeoxycholic Acid
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
PubChem CID: 2733768
Taurodeoxycholic acid is a bile acid taurine conjugate of deoxycholic acid. It has a role as a human metabolite. It is functionally related to a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.
2D Structure
Properties
C26H45NO6S
Molecular Formula
499.70
Molecular Weight
g/mol
499.2968
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
132
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
6
H-Bond Acceptors
858
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)CIsomeric SMILES
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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)CSynonyms(20)
TAURODEOXYCHOLIC ACID516-50-7DeoxycholyltaurineTudcabilTaurodesoxycholic acidJ339.140JHY209HY-209CHEBI:9410DTXSID0087341820668G0RPIAcid, TaurodeoxycholicN-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 acid2-(((4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Taurodeoxycholic Acid
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