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CHEBI:88108 - 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid
| Formula | C24H38O5 |
| Net Charge | 0 |
| Average Mass | 406.563 |
| Monoisotopic Mass | 406.27192 |
| SMILES | [H][C@@]12CC(=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/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
| InChIKey | OEKUSRBIIZNLHZ-DJDNIQJZSA-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) |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) has role human metabolite (CHEBI:77746) |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a 12α-hydroxy steroid (CHEBI:36846) |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a 3-oxo-5β-steroid (CHEBI:1624) |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a 7α-hydroxy steroid (CHEBI:36843) |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a bile acid (CHEBI:3098) |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a dihydroxy-5β-cholanic acid (CHEBI:23775) |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is conjugate acid of 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87736) |
| Incoming Relation(s) |
| 3-oxocholoyl-CoA (CHEBI:137534) has functional parent 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87736) is conjugate base of 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) |
| IUPAC Name |
|---|
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| 3-dehydrocholic acid | ChEBI |
| 3-ketocholic acid | ChEBI |
| 3-oxocholic acid | ChEBI |
| (5β,7α,12α)-7,12-dihydroxy-3-oxocholan-24-oic acid | IUPAC |
| 7,12-Dihydroxy-3-oxocholanic acid | ChemIDplus |
| 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid | ChemIDplus |
| Manual Xrefs | Databases |
|---|---|
| HMDB0000502 | HMDB |
| LMST04010190 | LIPID MAPS |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3223129 | Reaxys |
| CAS:2304-89-4 | ChemIDplus |
| Citations |
|---|