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CHEBI:139137 - tauro-ω-muricholic acid

Default Structure
ChEBI IDCHEBI:139137
ChEBI Nametauro-ω-muricholic acid
Stars
ASCII Nametauro-omega-muricholic acid
Last Modified22 November 2017
Submittermwilliams
DownloadsMolfile
FormulaC26H45NO7S
Net Charge0
Average Mass515.713
Monoisotopic Mass515.29167
SMILES[H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])[C@@H](O)[C@H](O)[C@@]21[H]
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)/t15-,16-,17-,18+,19+,20+,22+,23-,24-,25-,26-/m1/s1
InChIKeyXSOLDPYUICCHJX-SYCKBGHMSA-N
ChEBI Ontology
Outgoing Relation(s)
tauro-ω-muricholic acid (CHEBI:139137) is a bile acid taurine conjugate (CHEBI:23219)