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CHEBI:81276 - allodeoxycholic acid
| Formula | C24H40O4 |
| Net Charge | 0 |
| Average Mass | 392.580 |
| Monoisotopic Mass | 392.29266 |
| SMILES | [H][C@@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@@H](O)C2 |
| InChI | InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 |
| InChIKey | KXGVEGMKQFWNSR-WFTUMUMQSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (6031333) | |
| Arius platystomus (ncbitaxon:1455662) | - | PubMed (26142515) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | marine metabolite Any metabolite produced during a metabolic reaction in marine macro- and microorganisms. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| allodeoxycholic acid (CHEBI:81276) has role marine metabolite (CHEBI:76507) |
| allodeoxycholic acid (CHEBI:81276) has role rat metabolite (CHEBI:86264) |
| allodeoxycholic acid (CHEBI:81276) has role xenobiotic metabolite (CHEBI:76206) |
| allodeoxycholic acid (CHEBI:81276) is a allo-bile acid (CHEBI:138365) |
| allodeoxycholic acid (CHEBI:81276) is a 12α-hydroxy steroid (CHEBI:36846) |
| allodeoxycholic acid (CHEBI:81276) is a 3α-hydroxy steroid (CHEBI:36835) |
| allodeoxycholic acid (CHEBI:81276) is a C24-steroid (CHEBI:131620) |
| allodeoxycholic acid (CHEBI:81276) is conjugate acid of allodeoxycholate (CHEBI:137662) |
| Incoming Relation(s) |
| allodeoxycholoyl-CoA (CHEBI:138377) has functional parent allodeoxycholic acid (CHEBI:81276) |
| allodeoxycholate (CHEBI:137662) is conjugate base of allodeoxycholic acid (CHEBI:81276) |
| IUPAC Name |
|---|
| 3α,12α-dihydroxy-5α-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| 5alpha-Deoxycholic acid | KEGG COMPOUND |
| 3alpha,12alpha-Dihydroxy-5alpha-cholanoic acid | KEGG COMPOUND |
| 5α-deoxycholic acid | ChEBI |
| (3α,5α,12α)-3,12-dihydroxycholan-24-oic acid | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| C17687 | KEGG COMPOUND |
| LMST04010044 | LIPID MAPS |
| HMDB0000478 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3219880 | Reaxys |
| Citations |
|---|