EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:181332 - 2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid

ChEBI IDCHEBI:181332
ChEBI Name2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H49NO6S
Net Charge0
Average Mass527.768
Monoisotopic Mass527.32806
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)NCC(C)(C)S(=O)(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1
InChIKeyUXAHTIGXQXJADE-VHDFTFQCSA-N
ChEBI Ontology
Outgoing Relation(s)
2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid (CHEBI:181332) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
1-[[(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]-2-methylpropane-2-sulonic acid