OntologieschebiclassesCHEBI:80774   
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tauroursodeoxycholic acid
http://purl.obolibrary.org/obo/CHEBI_80774

A bile acid taurine conjugate derived from ursoodeoxycholic acid.

Also appears inslmgo
Exact Synonyms
2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
Related Synonyms
2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid
2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid
3alpha,7beta-dihydroxy-5beta-cholanoyltaurine
N-(3-alpha,7-beta-Dihydroxy-5-beta-cholan-24-oyl)-Taurine
N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine
N-ursodeoxycholoyltaurine
Taurolite
TUDCA
UR 906
Ursodeoxycholyltaurine
class Information
charge

0

formula

C26H45NO6S

has_alternative_id

CHEBI_132326

has_obo_namespace

chebi_ontology

inchi

InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

inchikey

BHTRKEVKTKCXOH-LBSADWJPSA-N

in_subset

3_STAR

mass

499.706

monoisotopicmass

499.29676

smiles

C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C

class Relations