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CHEBI:88098 - 3β,12α-dihydroxy-5β-cholan-24-oic 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-OFYXWCICSA-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,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098) has role human metabolite (CHEBI:77746) |
| 3β,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098) is a 12α-hydroxy steroid (CHEBI:36846) |
| 3β,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098) is a 3β-hydroxy steroid (CHEBI:36836) |
| 3β,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098) is a bile acid (CHEBI:3098) |
| 3β,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098) is a dihydroxy-5β-cholanic acid (CHEBI:23775) |
| 3β,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098) is conjugate acid of 3β,12α-dihydroxy-5β-cholan-24-oate (CHEBI:87733) |
| Incoming Relation(s) |
| 3β,12α-dihydroxy-5β-cholan-24-oate (CHEBI:87733) is conjugate base of 3β,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098) |
| IUPAC Name |
|---|
| 3β,12α-dihydroxy-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| Isodeoxycholic acid | LIPID MAPS |
| 3-Epideoxycholic acid | HMDB |
| 3β-deoxycholic acid | HMDB |
| (3β,5β,12α)-3,12-dihydroxycholan-24-oic acid | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| LMST04010042 | LIPID MAPS |
| HMDB0000438 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3219883 | Reaxys |
| CAS:570-63-8 | ChemIDplus |
| Citations |
|---|