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CHEBI:182730 - 2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid

ChEBI IDCHEBI:182730
ChEBI Name2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H45NO7S
Net Charge0
Average Mass515.713
Monoisotopic Mass515.29167
SMILESCC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)
InChIKeyXSOLDPYUICCHJX-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid (CHEBI:182730) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[4-(3,6,7-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)pentanoylamino]ethanesulonic acid
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11490617ChemSpider