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CHEBI:36257 - taurocholate
| Formula | C26H44NO7S |
| Net Charge | -1 |
| Average Mass | 514.705 |
| Monoisotopic Mass | 514.28440 |
| SMILES | [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[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/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 |
| InChIKey | WBWWGRHZICKQGZ-HZAMXZRMSA-M |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | DOI (10.1038/nbt.2488) | |
| Saccharomyces cerevisiae (ncbitaxon:4932) | - | PubMed (24678285) | Source: yeast.sf.net |
| Roles Classification |
|---|
| Biological Roles: | Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| taurocholate (CHEBI:36257) has role Saccharomyces cerevisiae metabolite (CHEBI:75772) |
| taurocholate (CHEBI:36257) has role human metabolite (CHEBI:77746) |
| taurocholate (CHEBI:36257) is a cholanic acid conjugate anion (CHEBI:131879) |
| taurocholate (CHEBI:36257) is a organosulfonate oxoanion (CHEBI:33554) |
| taurocholate (CHEBI:36257) is conjugate base of taurocholic acid (CHEBI:28865) |
| Incoming Relation(s) |
| taurocholate 7-sulfate(2−) (CHEBI:172394) has functional parent taurocholate (CHEBI:36257) |
| sodium taurocholate (CHEBI:36276) has part taurocholate (CHEBI:36257) |
| taurocholic acid (CHEBI:28865) is conjugate acid of taurocholate (CHEBI:36257) |
| IUPAC Name |
|---|
| 2-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate |
| UniProt Name | Source |
|---|---|
| taurocholate | UniProt |
| Manual Xrefs | Databases |
|---|---|
| CPD-3743 | MetaCyc |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3919947 | Reaxys |