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CHEBI:138389 - 7,12-dioxolithocholic acid
| Formula | C24H36O5 |
| Net Charge | 0 |
| Average Mass | 404.547 |
| Monoisotopic Mass | 404.25627 |
| SMILES | [H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)C(=O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 |
| InChI | InChI=1S/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 |
| InChIKey | MAFJMPFLJJCSTB-FQBQTYDJSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Bacillus sp. (ncbitaxon:1409) | - | PubMed (10585964) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 7,12-dioxolithocholic acid (CHEBI:138389) has functional parent lithocholic acid (CHEBI:16325) |
| 7,12-dioxolithocholic acid (CHEBI:138389) has role bacterial metabolite (CHEBI:76969) |
| 7,12-dioxolithocholic acid (CHEBI:138389) is a 12-oxo steroid (CHEBI:48070) |
| 7,12-dioxolithocholic acid (CHEBI:138389) is a 3α-hydroxy steroid (CHEBI:36835) |
| 7,12-dioxolithocholic acid (CHEBI:138389) is a 7-oxo steroid (CHEBI:47789) |
| 7,12-dioxolithocholic acid (CHEBI:138389) is a bile acid (CHEBI:3098) |
| 7,12-dioxolithocholic acid (CHEBI:138389) is a monohydroxy-5β-cholanic acid (CHEBI:36260) |
| 7,12-dioxolithocholic acid (CHEBI:138389) is a oxo-5β-cholanic acid (CHEBI:25753) |
| 7,12-dioxolithocholic acid (CHEBI:138389) is conjugate acid of 7,12-dioxolithocholate (CHEBI:137789) |
| Incoming Relation(s) |
| 7,12-dioxolithocholate (CHEBI:137789) is conjugate base of 7,12-dioxolithocholic acid (CHEBI:138389) |
| IUPAC Name |
|---|
| 3 |
| Synonyms | Source |
|---|---|
| 7,12-diketolithocholic acid | ChEBI |
| 3-Hydroxy-7,12-diketocholanoic acid | ChemIDplus |
| 3alpha-Hydroxy-7,12-diketo-5beta-cholanoic acid | ChemIDplus |
| (3 | IUPAC |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3226353 | Reaxys |
| CAS:517-33-9 | ChemIDplus |
| Citations |
|---|