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CHEBI:181176 - 2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid

ChEBI IDCHEBI:181176
ChEBI Name2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H45NO7S
Net Charge0
Average Mass515.713
Monoisotopic Mass515.29167
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@](O)(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H45NO7S/c1-16(4-5-22(30)27-12-13-35(32,33)34)19-8-11-26(31)23-20(7-10-25(19,26)3)24(2)9-6-18(28)14-17(24)15-21(23)29/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17+,18-,19-,20+,21-,23+,24+,25-,26-/m1/s1
InChIKeyMEYVIHRQCGHFDC-AKTDRNHWSA-N
ChEBI Ontology
Outgoing Relation(s)
2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid (CHEBI:181176) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonic acid