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CHEBI:182301 - 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-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]ethanesulfonic acid

ChEBI IDCHEBI:182301
ChEBI Name2-[[(4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-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]ethanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H45NO6S
Net Charge0
Average Mass499.714
Monoisotopic Mass499.29676
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23-,25+,26-/m1/s1
InChIKeyAWDRATDZQPNJFN-PGXFDGPVSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-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]ethanesulfonic acid (CHEBI:182301) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-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
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