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CHEBI:88105 - 3β,7α,12α-trihydroxy-5β-cholan-24-oic 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-UXWVVXDJSA-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) |
| 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) has role human metabolite (CHEBI:77746) |
| 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) is a 12α-hydroxy steroid (CHEBI:36846) |
| 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) is a 3β-hydroxy steroid (CHEBI:36836) |
| 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) is a 7α-hydroxy steroid (CHEBI:36843) |
| 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) is a bile acid (CHEBI:3098) |
| 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) is a trihydroxy-5β-cholanic acid (CHEBI:27114) |
| 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) is conjugate acid of 3β,7α,12α-trihydroxy-5β-cholan-24-oate (CHEBI:87735) |
| Incoming Relation(s) |
| 3β,7α,12α-trihydroxy-5β-cholan-24-oate (CHEBI:87735) is conjugate base of 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) |
| IUPAC Name |
|---|
| 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| 3-epicholic acid | ChEBI |
| isocholic acid | ChEBI |
| 3β-cholic acid | ChEBI |
| 3-epi-cholic acid | ChEBI |
| (3β,5β,7α,12α)-3,7,12-trihydroxycholan-24-oic acid | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| LMST04010086 | LIPID MAPS |
| HMDB0000419 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3222497 | Reaxys |
| CAS:3338-16-7 | HMDB |
| Citations |
|---|