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CHEBI:88102 - 3β,7α-dihydroxy-5β-cholan-24-oic acid
| Formula | C24H40O4 |
| Net Charge | 0 |
| Average Mass | 392.580 |
| Monoisotopic Mass | 392.29266 |
| SMILES | [H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 |
| InChIKey | RUDATBOHQWOJDD-JGFDLHJZSA-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-dihydroxy-5β-cholan-24-oic acid (CHEBI:88102) has role human metabolite (CHEBI:77746) |
| 3β,7α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88102) is a 3β-hydroxy steroid (CHEBI:36836) |
| 3β,7α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88102) is a 7α-hydroxy steroid (CHEBI:36843) |
| 3β,7α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88102) is a bile acid (CHEBI:3098) |
| 3β,7α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88102) is a dihydroxy-5β-cholanic acid (CHEBI:23775) |
| 3β,7α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88102) is conjugate acid of 3β,7α-dihydroxy-5β-cholan-24-oate (CHEBI:87730) |
| Incoming Relation(s) |
| 3β,7α-dihydroxy-5β-cholan-24-oate (CHEBI:87730) is conjugate base of 3β,7α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88102) |
| IUPAC Name |
|---|
| 3β,7α-dihydroxy-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| 3beta,7alpha-Dihydroxy-5beta-cholanic acid | KEGG COMPOUND |
| Isochenodeoxycholic acid | KEGG COMPOUND |
| (3beta,5beta,7alpha)-3,7-Dihydroxycholan-24-oic acid | ChemIDplus |
| (3β,5β,7α)-3,7-dihydroxycholan-24-oic acid | IUPAC |
| 3-epichenodeoxycholic acid | ChEBI |
| 3-epi-chenodeoxycholic acid | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C17660 | KEGG COMPOUND |
| LMST04010034 | LIPID MAPS |
| HMDB0000361 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:4710929 | Reaxys |
| CAS:566-24-5 | KEGG COMPOUND |
| CAS:566-24-5 | ChemIDplus |
| Citations |
|---|