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CHEBI:182391 - 3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-27-oyl taurine

ChEBI IDCHEBI:182391
ChEBI Name3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-27-oyl taurine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H51NO8S
Net Charge0
Average Mass573.793
Monoisotopic Mass573.33354
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(O)C(C)C(=O)NCCS(=O)(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C29H51NO8S/c1-16(5-8-23(32)17(2)27(35)30-11-12-39(36,37)38)20-6-7-21-26-22(15-25(34)29(20,21)4)28(3)10-9-19(31)13-18(28)14-24(26)33/h16-26,31-34H,5-15H2,1-4H3,(H,30,35)(H,36,37,38)/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,28+,29-/m1/s1
InChIKeyIRLLPYQZIDZRPZ-SWFRYIAXSA-N
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-27-oyl taurine (CHEBI:182391) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(6R)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulonic acid