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CHEBI:136894 - chenodeoxycholate 3-O-(β-D-glucuronide)(2−)
| Formula | C30H46O10 |
| Net Charge | -2 |
| Average Mass | 566.688 |
| Monoisotopic Mass | 566.31019 |
| 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)/p-2/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 |
| InChIKey | GDNGOAUIUTXUES-BWGRGVIUSA-L |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| chenodeoxycholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136894) is a dicarboxylic acid dianion (CHEBI:28965) |
| chenodeoxycholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136894) is a steroid glucosiduronic acid anion (CHEBI:136637) |
| chenodeoxycholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136894) is a β-D-glucosiduronate (CHEBI:83411) |
| chenodeoxycholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136894) is conjugate base of chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) |
| Incoming Relation(s) |
| chenodeoxycholic acid 3-O-(β-D-glucuronide) (CHEBI:137725) is conjugate acid of chenodeoxycholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136894) |
| IUPAC Name |
|---|
| 3α-(β-D-glucopyranuronosyloxy)-7α-hydroxy-5β-cholan-24-oate |
| Synonyms | Source |
|---|---|
| CDCA 3-glucuronide(2−) | SUBMITTER |
| 3α,7α-dihydroxy-5β-cholan-24-oate 3-O-(β-D-glucuronide)(2−) | SUBMITTER |
| CDCA-3G (2−) | SUBMITTER |
| (3α,5β,7α)-3-(β-D-glucopyranuronosyloxy)-7-hydroxycholan-24-oate | IUPAC |
| UniProt Name | Source |
|---|---|
| chenodeoxycholate 3-O-(β-D-glucuronate) | UniProt |
| Citations |
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