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CHEBI:166737 - Taurochenodeoxycholic acid 3-sulfate
| Formula | C26H45NO9S2 |
| Net Charge | 0 |
| Average Mass | 579.778 |
| Monoisotopic Mass | 579.25357 |
| SMILES | [H][C@@]12C[C@H](OS(=O)(=O)O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]1([H])[C@H](O)C2 |
| InChI | InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 |
| InChIKey | GLVWZDCWCRWVFM-BJLOMENOSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | feces (BTO:0000440) | MetaboLights (MTBLS3750) | Strain: C57BL/6 Mouse [NCIT:C14424] |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Taurochenodeoxycholic acid 3-sulfate (CHEBI:166737) is a bile acid taurine conjugate (CHEBI:23219) |
| Taurochenodeoxycholic acid 3-sulfate (CHEBI:166737) is conjugate acid of taurochenodeoxycholate 3-sulfate (CHEBI:166912) |
| Incoming Relation(s) |
| taurochenodeoxycholate 3-sulfate (CHEBI:166912) is conjugate base of Taurochenodeoxycholic acid 3-sulfate (CHEBI:166737) |
| IUPAC Name |
|---|
| (3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-suloethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-sulonic acid |
| Manual Xrefs | Databases |
|---|---|
| LMST05020029 | LIPID MAPS |
| HMDB0002486 | HMDB |