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CHEBI:81240 - ursocholic acid
| Formula | C24H40O5 |
| Net Charge | 0 |
| Average Mass | 408.579 |
| Monoisotopic Mass | 408.28757 |
| 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)O)[C@]1([H])[C@@H](O)C2 |
| InChI | InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 |
| InChIKey | BHQCQFFYRZLCQQ-UTLSPDKDSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD+ or NADP+ acceptor) inhibitor that interferes with the action of 7α-hydroxysteroid dehydrogenase (EC 1.1.1.159). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| ursocholic acid (CHEBI:81240) has role EC 1.1.1.159 (7α-hydroxysteroid dehydrogenase) inhibitor (CHEBI:138390) |
| ursocholic acid (CHEBI:81240) has role human urinary metabolite (CHEBI:84087) |
| ursocholic acid (CHEBI:81240) is a 12α-hydroxy steroid (CHEBI:36846) |
| ursocholic acid (CHEBI:81240) is a 3α-hydroxy steroid (CHEBI:36835) |
| ursocholic acid (CHEBI:81240) is a 7β-hydroxy steroid (CHEBI:35349) |
| ursocholic acid (CHEBI:81240) is a bile acid (CHEBI:3098) |
| ursocholic acid (CHEBI:81240) is a C24-steroid (CHEBI:131620) |
| ursocholic acid (CHEBI:81240) is a trihydroxy-5β-cholanic acid (CHEBI:27114) |
| ursocholic acid (CHEBI:81240) is conjugate acid of ursocholate (CHEBI:137880) |
| Incoming Relation(s) |
| tauroursocholic acid (CHEBI:145227) has functional parent ursocholic acid (CHEBI:81240) |
| ursocholate (CHEBI:137880) is conjugate base of ursocholic acid (CHEBI:81240) |
| IUPAC Name |
|---|
| 3α,7β,12α-trihydroxy-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| 3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid | KEGG COMPOUND |
| 7-Epicholic acid | KEGG COMPOUND |
| 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid | ChemIDplus |
| (3α,5β,7β,12α)-3,7,12-trihydroxycholan-24-oic acid | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| C17644 | KEGG COMPOUND |
| HMDB0000917 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:5303401 | Reaxys |
| CAS:2955-27-3 | KEGG COMPOUND |
| CAS:2955-27-3 | ChemIDplus |
| Citations |
|---|