CHEBI:89060 - Chenodeoxycholic acid 3-sulfate

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ChEBI Name Chenodeoxycholic acid 3-sulfate ChEBI ID CHEBI:89060 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C24H40O7S Net Charge 0 Average Mass 472.637 Monoisotopic Mass 472.24947 InChI InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 InChIKey WHMOBEGYTDWMIG-BSWAIDMHSA-N SMILES [C@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C[C@@]2(C1)[H])O)[H])[H])[C@@H](CCC(=O)O)C)C)[H])C)OS(=O)(=O)O Metabolite of Species Details Homo sapiens (NCBI:txid9606) Found in blood (UBERON:0000178). See: Geigy Scientific Tables, 8th Rev edition, pp. 165-177. Edited by Cornelius Lentner. Homo sapiens (NCBI:txid9606) Found in faeces (UBERON:0001988). See: PubMed ChEBI Ontology Outgoing Chenodeoxycholic acid 3-sulfate (CHEBI:89060) is a steroid (CHEBI:35341) Synonyms Sources (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid HMDB 3-Sulfochenodeoxycholate HMDB 3-Sulfochenodeoxycholic acid HMDB Chenodeoxycholic acid 3-sulphate HMDB Chenodeoxycholic acid 3a-sulfate HMDB Chenodeoxycholic acid 3a-sulphate HMDB Manual Xref Database HMDB0002586 HMDB View more database links Registry Number Type Source 59132-32-0 CAS Registry Number KEGG COMPOUND Citations Types Sources 16949895 PubMed citation Europe PMC 22664055 PubMed citation Europe PMC 2624466 PubMed citation Europe PMC