Chemistry:Taurodeoxycholic acid

Taurodeoxycholic acid

Names
IUPAC name 2-(3α,12α-Dihydroxy-5β-cholan-24-amido)ethane-1-sulfonic acid
Systematic IUPAC name 2-{(2R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-Dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido}ethane-1-sulfonic acid
Identifiers
CAS Number	516-50-7 Y
3D model (JSmol)	Interactive image
ChEBI	CHEBI:9410 Y
ChEMBL	ChEMBL412272 Y
ChemSpider	2015539 Y
PubChem CID	2733768
UNII	20668G0RPI Y
InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 Y Key: AWDRATDZQPNJFN-VAYUFCLWSA-N Y InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 Key: AWDRATDZQPNJFN-VAYUFCLWBR
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)C
Properties
Chemical formula	C26H45NO6S
Molar mass	499.71 g·mol−1
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
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Infobox references

Tracking categories (test):

• SizeSet

Taurodeoxycholic acid is a bile acid. This compound is a closely related isomer of taurochenodeoxycholic acid and tauroursodeoxycholic acid sharing the exact molecular formula and molecular weight.

Taurodeoxycholic acid and its isomers have molecular masses similar to perfluorooctanesulfonic acid (PFOS) and therefore may interfere with interpretation of mass spectrometry data, leading to a false indication of the presence of PFOS in a biological sample.