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CHEBI:137921 - lithocholic acid 3-O-(β-D-glucuronide)
| Formula | C30H48O9 |
| Net Charge | 0 |
| Average Mass | 552.705 |
| Monoisotopic Mass | 552.32983 |
| SMILES | [H][C@]12CC[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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2 |
| InChI | InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 |
| InChIKey | GIQXKAXWRLHLDD-VYACWCJYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (23756265) | |
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (12191677) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) has functional parent lithocholic acid (CHEBI:16325) |
| lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) has role human urinary metabolite (CHEBI:84087) |
| lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) has role rat metabolite (CHEBI:86264) |
| lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) is a dicarboxylic acid (CHEBI:35692) |
| lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) is a steroid glucosiduronic acid (CHEBI:26763) |
| lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) is a β-D-glucosiduronic acid (CHEBI:15341) |
| lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) is conjugate acid of lithocholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136965) |
| Incoming Relation(s) |
| lithocholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136965) is conjugate base of lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) |
| IUPAC Name |
|---|
| 24-hydroxy-24-oxo-5β-cholan-3α-yl β-D-glucopyranosiduronic acid |
| Synonyms | Source |
|---|---|
| lithocholic acid 3-β-glucuronide | ChEBI |
| lithocholic acid 3-glucuronide | ChEBI |
| lithocholic acid 3-β-D-glucuronide | ChEBI |
| LCA-3G | ChEBI |
| Lithocholate 3-O-glucuronide | ChemIDplus |
| Lithocholic acid glucuronide | ChemIDplus |
| Registry Numbers | Sources |
|---|---|
| Reaxys:26575526 | Reaxys |
| CAS:75239-91-7 | ChemIDplus |
| Citations |
|---|