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CHEBI:137725 - chenodeoxycholic acid 3-O-(β-D-glucuronide)
| Formula | C30H48O10 |
| Net Charge | 0 |
| Average Mass | 568.704 |
| Monoisotopic Mass | 568.32475 |
| SMILES | [H][C@@]12C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)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/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 |
| InChIKey | GDNGOAUIUTXUES-BWGRGVIUSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | urine (BTO:0001419) | PubMed (23756370) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) has functional parent chenodeoxycholic acid (CHEBI:16755) |
| chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) has role human urinary metabolite (CHEBI:84087) |
| chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) is a dicarboxylic acid (CHEBI:35692) |
| chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) is a steroid glucosiduronic acid (CHEBI:26763) |
| chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) is a β-D-glucosiduronic acid (CHEBI:15341) |
| chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) is conjugate acid of chenodeoxycholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136894) |
| Incoming Relation(s) |
| chenodeoxycholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136894) is conjugate base of chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) |
| IUPAC Name |
|---|
| 3α-(β-D-glucopyranuronosyloxy)-7α-hydroxy-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| CDCA 3- | ChEBI |
| CDCA-3G | ChEBI |
| chenodeoxycholic acid 3-β-D-glucuronide | ChEBI |
| chenodeoxycholic acid 3-glucuronide | ChEBI |
| (3α,5β,7α)-3-(β-D-glucopyranuronosyloxy)-7-hydroxycholan-24-oic acid | IUPAC |
| Registry Numbers | Sources |
|---|---|
| Reaxys:6883644 | Reaxys |
| Citations |
|---|