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CHEBI:88104 - 12α-hydroxy-3-oxo-5β-cholan-24-oic acid
| Formula | C24H38O4 |
| Net Charge | 0 |
| Average Mass | 390.564 |
| Monoisotopic Mass | 390.27701 |
| 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)CCC(=O)C2 |
| InChI | InChI=1S/C24H38O4/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/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1 |
| InChIKey | WMUMZOAFCDOTRW-OVEHVULHSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (26192599) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) has role human metabolite (CHEBI:77746) |
| 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is a 12α-hydroxy steroid (CHEBI:36846) |
| 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is a 3-oxo-5β-steroid (CHEBI:1624) |
| 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is a bile acid (CHEBI:3098) |
| 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is a monohydroxy-5β-cholanic acid (CHEBI:36260) |
| 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is conjugate acid of 12α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87734) |
| Incoming Relation(s) |
| 3-oxodeoxycholoyl-CoA (CHEBI:137537) has functional parent 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) |
| 12α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87734) is conjugate base of 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) |
| IUPAC Name |
|---|
| 12α-hydroxy-3-oxo-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| 12alpha-Hydroxy-3-oxo-5beta-cholanoic acid | ChemIDplus |
| 12α-hydroxy-3-keto-5β-cholan-24-oic acid | ChEBI |
| 3-oxodeoxycholic acid | ChEBI |
| 3-dehydrodeoxycholic acid | ChEBI |
| (5β,12α)-12-hydroxy-3-oxocholan-24-oic acid | IUPAC |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3165216 | Reaxys |
| CAS:4185-01-7 | ChemIDplus |
| Citations |
|---|