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CHEBI:181166 - 2-((4R)-N-Benzyl-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid

ChEBI IDCHEBI:181166
ChEBI Name2-((4R)-N-Benzyl-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H51NO6S
Net Charge0
Average Mass589.839
Monoisotopic Mass589.34371
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)N(CCS(=O)(=O)O)Cc3ccccc3)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C33H51NO6S/c1-22(9-12-30(37)34(17-18-41(38,39)40)21-23-7-5-4-6-8-23)26-10-11-27-31-28(14-16-33(26,27)3)32(2)15-13-25(35)19-24(32)20-29(31)36/h4-8,22,24-29,31,35-36H,9-21H2,1-3H3,(H,38,39,40)/t22-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
InChIKeyHVNRNWTTWOOXEC-KEWKXRTMSA-N
ChEBI Ontology
Outgoing Relation(s)
2-((4R)-N-Benzyl-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid (CHEBI:181166) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[benzyl-[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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]amino]ethanesulonic acid