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CHEBI:181998 - 2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid

ChEBI IDCHEBI:181998
ChEBI Name2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H47NO5S
Net Charge0
Average Mass497.742
Monoisotopic Mass497.31749
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)N(C)CCS(=O)(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyMFDHSRQWKNAICJ-JSZKKBQESA-N
ChEBI Ontology
Outgoing Relation(s)
2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylpentanamido)ethane-1-sulfonic acid (CHEBI:181998) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]-methylamino]ethanesulonic acid