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CHEBI:31459 - 3,7,12-trioxo-5β-cholanic acid
| Formula | C24H34O5 |
| Net Charge | 0 |
| Average Mass | 402.531 |
| Monoisotopic Mass | 402.24062 |
| SMILES | [H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])C(=O)C2 |
| InChI | InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 |
| InChIKey | OHXPGWPVLFPUSM-KLRNGDHRSA-N |
| Roles Classification |
|---|
| Application: | gastrointestinal drug A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) has role gastrointestinal drug (CHEBI:55324) |
| 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is a 12-oxo steroid (CHEBI:48070) |
| 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is a 3-oxo-5β-steroid (CHEBI:1624) |
| 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is a 7-oxo steroid (CHEBI:47789) |
| 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is a oxo-5β-cholanic acid (CHEBI:25753) |
| 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is conjugate acid of 3,7,12-trioxo-5β-cholan-24-oate (CHEBI:137881) |
| Incoming Relation(s) |
| 3,7,12-trioxo-5β-cholan-24-oate (CHEBI:137881) is conjugate base of 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) |
| IUPAC Name |
|---|
| 3,7,12-trioxo-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| Dehydrocholic acid | KEGG COMPOUND |
| 3,7,12-Triketo-5beta-cholanoic acid | KEGG COMPOUND |
| 3,7,12-triketocholanic acid | ChemIDplus |
| 3,7,12-trioxocholanic acid | ChemIDplus |
| 3,7,12-trioxo-5β-cholanic acid | ChemIDplus |
| Decholin | ChemIDplus |
| Citations |
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