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CHEBI:82679 - 7-oxolithocholic acid
| Formula | C24H38O4 |
| Net Charge | 0 |
| Average Mass | 390.564 |
| Monoisotopic Mass | 390.27701 |
| SMILES | [H][C@]12CC(=O)[C@]3([H])[C@]([H])(CC[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/C24H38O4/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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 |
| InChIKey | DXOCDBGWDZAYRQ-AURDAFMXSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (21453287) |
| 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) |
| 7-oxolithocholic acid (CHEBI:82679) has functional parent lithocholic acid (CHEBI:16325) |
| 7-oxolithocholic acid (CHEBI:82679) has role human metabolite (CHEBI:77746) |
| 7-oxolithocholic acid (CHEBI:82679) is a 3α-hydroxy steroid (CHEBI:36835) |
| 7-oxolithocholic acid (CHEBI:82679) is a bile acid (CHEBI:3098) |
| 7-oxolithocholic acid (CHEBI:82679) is a monohydroxy-5β-cholanic acid (CHEBI:36260) |
| 7-oxolithocholic acid (CHEBI:82679) is a oxo-5β-cholanic acid (CHEBI:25753) |
| 7-oxolithocholic acid (CHEBI:82679) is conjugate acid of 7-oxolithocholate (CHEBI:78605) |
| Incoming Relation(s) |
| 7-oxotaurolithocholic acid (CHEBI:138384) has functional parent 7-oxolithocholic acid (CHEBI:82679) |
| 7-oxolithocholate (CHEBI:78605) is conjugate base of 7-oxolithocholic acid (CHEBI:82679) |
| IUPAC Name |
|---|
| (3α,5β)-3-hydroxy-7-oxocholan-24-oic acid |
| Synonyms | Source |
|---|---|
| 3alpha-Hydroxy-7-oxo-5beta-cholanic acid | ChemIDplus |
| 7-oxolithocholic acid | ChEBI |
| 3-alpha-Hydroxy-7-oxo-5-beta-cholan-24-oic acid | ChemIDplus |
| 7-Ketolithocholic acid | ChemIDplus |
| 7-oxo-3α-hydroxycholan-24-oic acid | HMDB |
| Nutriacholic acid | HMDB |
| Manual Xrefs | Databases |
|---|---|
| LMST04010150 | LIPID MAPS |
| HMDB0000467 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3222783 | Reaxys |
| CAS:4651-67-6 | ChemIDplus |
| Citations |
|---|