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CHEBI:133057 - tauro-β-muricholic acid
| Formula | C26H45NO7S |
| Net Charge | 0 |
| Average Mass | 515.713 |
| Monoisotopic Mass | 515.29167 |
| 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] |
| InChI | InChI=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 |
| InChIKey | XSOLDPYUICCHJX-UZUDEGBHSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (23395169) | |
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (6825837) |
| Roles Classification |
|---|
| Biological Roles: | human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| tauro-β-muricholic acid (CHEBI:133057) has functional parent β-muricholic acid (CHEBI:81298) |
| tauro-β-muricholic acid (CHEBI:133057) has role human metabolite (CHEBI:77746) |
| tauro-β-muricholic acid (CHEBI:133057) has role rat metabolite (CHEBI:86264) |
| tauro-β-muricholic acid (CHEBI:133057) is a 3α-hydroxy steroid (CHEBI:36835) |
| tauro-β-muricholic acid (CHEBI:133057) is a 6β-hydroxy steroid (CHEBI:36851) |
| tauro-β-muricholic acid (CHEBI:133057) is a 7β-hydroxy steroid (CHEBI:35349) |
| tauro-β-muricholic acid (CHEBI:133057) is a bile acid taurine conjugate (CHEBI:23219) |
| tauro-β-muricholic acid (CHEBI:133057) is a monocarboxylic acid amide (CHEBI:29347) |
| tauro-β-muricholic acid (CHEBI:133057) is conjugate acid of tauro-β-muricholate (CHEBI:133064) |
| Incoming Relation(s) |
| tauro-β-muricholate (CHEBI:133064) is conjugate base of tauro-β-muricholic acid (CHEBI:133057) |
| IUPAC Name |
|---|
| 2-[(3α,6β,7β-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acid |
| Synonyms | Source |
|---|---|
| Tauro-b-muricholic acid | LIPID MAPS |
| N-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-taurine | LIPID MAPS |
| tauro-beta-Muricholic acid | HMDB |
| Tauromuricholic acid | ChemIDplus |
| β-tauromuricholic acid | ChEBI |
| 2-{[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| LMST05040012 | LIPID MAPS |
| HMDB0000932 | HMDB |
| CPD-18800 | MetaCyc |
| Registry Numbers | Sources |
|---|---|
| Reaxys:6020275 | Reaxys |
| CAS:25696-60-0 | ChemIDplus |
| Citations |
|---|