EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:181794 - 2-((4R)-4-((3R,5S,7R,9S,10S,13S,14S,16R)-3,7,16-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid

ChEBI IDCHEBI:181794
ChEBI Name2-((4R)-4-((3R,5S,7R,9S,10S,13S,14S,16R)-3,7,16-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@@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@H](O)C[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H45NO7S/c1-15(4-5-22(31)27-10-11-35(32,33)34)24-21(30)14-19-23-18(7-9-26(19,24)3)25(2)8-6-17(28)12-16(25)13-20(23)29/h15-21,23-24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18+,19+,20-,21-,23-,24+,25+,26+/m1/s1
InChIKeyIARHCMRRHHVLLT-GQILHKQBSA-N
ChEBI Ontology
Outgoing Relation(s)
2-((4R)-4-((3R,5S,7R,9S,10S,13S,14S,16R)-3,7,16-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid (CHEBI:181794) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-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]pentanoyl]amino]ethanesulonic acid
Manual XrefsDatabases
23253872ChemSpider