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CHEBI:232201 - threoninochenodeoxycholic acid

Default Structure
ChEBI IDCHEBI:232201
ChEBI Namethreoninochenodeoxycholic acid
Stars
SubmitterMichael Witting
DownloadsMolfile
FormulaC28H47NO6
Net Charge0
Average Mass493.685
Monoisotopic Mass493.34034
SMILESC[C@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16-,17+,18-,19-,20+,21+,22-,24+,25+,27+,28-/m1/s1
InChIKeyFDLBWFQZCBIUPV-GLPAMVAXSA-N
ChEBI Ontology
Outgoing Relation(s)
threoninochenodeoxycholic acid (CHEBI:232201) is a organic molecular entity (CHEBI:50860)