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CHEBI:138384 - 7-oxotaurolithocholic acid

ChEBI IDCHEBI:138384
ChEBI Name7-oxotaurolithocholic acid
Stars
DefinitionA bile acid taurine conjugate derived from 7-oxolithocholic acid.
Last Modified7 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC26H43NO6S
Net Charge0
Average Mass497.698
Monoisotopic Mass497.28111
SMILES[H][C@]12CC(=O)[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H43NO6S/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/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1
InChIKeyQNRIYEYAHVEGQJ-SWQVIYSDSA-N
ChEBI Ontology
Outgoing Relation(s)
7-oxotaurolithocholic acid (CHEBI:138384) has functional parent 7-oxolithocholic acid (CHEBI:82679)
7-oxotaurolithocholic acid (CHEBI:138384) is a 3α-hydroxy steroid (CHEBI:36835)
7-oxotaurolithocholic acid (CHEBI:138384) is a 7-oxo steroid (CHEBI:47789)
7-oxotaurolithocholic acid (CHEBI:138384) is a bile acid taurine conjugate (CHEBI:23219)
7-oxotaurolithocholic acid (CHEBI:138384) is a monocarboxylic acid amide (CHEBI:29347)
7-oxotaurolithocholic acid (CHEBI:138384) is conjugate acid of 7-oxotaurolithocholate (CHEBI:137724)
Incoming Relation(s)
7-oxotaurolithocholate (CHEBI:137724) is conjugate base of 7-oxotaurolithocholic acid (CHEBI:138384)
IUPAC Name 
2-[(3alpha -hydroxy-7,24-dioxo-5beta -cholan-24-yl)amino]ethane-1-sulfonic acid
Synonyms  Source
7-ketotaurolithocholic acidChEBI
N-(3alpha -hydroxy-7-oxo-5beta -cholan-24-oyl)taurineChEBI
Tauro-3alpha-hydroxy-7-keto-5beta-cholanoic acidChemIDplus
3-Hydroxy-7-oxocholanoyltaurineChemIDplus
3-HoctChemIDplus
3alpha-Hydroxy-7-keto-5beta-cholanoyltaurineChemIDplus
Registry NumbersSources
Reaxys:5837964Reaxys
CAS:75808-01-4ChemIDplus