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CHEBI:142610 - chenodeoxycholate-3-O-β-D-glucoside(1−)

ChEBI IDCHEBI:142610
ChEBI Namechenodeoxycholate-3-O-β-D-glucoside(1−)
Stars
ASCII Namechenodeoxycholate-3-O-beta-D-glucoside(1-)
DefinitionA bile acid anion that results from the deprotonation of the carboxy group of chenodeoxycholic acid-3-O-β-D-glucoside; Major species at pH 7.3.
Last Modified27 February 2024
Submitterlaimo
DownloadsMolfile
FormulaC30H49O9
Net Charge-1
Average Mass553.713
Monoisotopic Mass553.33821
SMILES[H][C@@]12C[C@H](O[C@@H]3O[C@H](CO)[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
InChIInChI=1S/C30H50O9/c1-15(4-7-23(33)34)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(12-16(29)13-21(24)32)38-28-27(37)26(36)25(35)22(14-31)39-28/h15-22,24-28,31-32,35-37H,4-14H2,1-3H3,(H,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25-,26+,27-,28-,29+,30-/m1/s1
InChIKeyQRLIJDGVRXVHQD-UVMPBBQUSA-M
ChEBI Ontology
Outgoing Relation(s)
chenodeoxycholate-3-O-β-D-glucoside(1−) (CHEBI:142610) has functional parent chenodeoxycholate (CHEBI:36234)
chenodeoxycholate-3-O-β-D-glucoside(1−) (CHEBI:142610) is a bile acid anion (CHEBI:36235)
chenodeoxycholate-3-O-β-D-glucoside(1−) (CHEBI:142610) is conjugate base of chenodeoxycholic acid-3-O-β-D-glucoside (CHEBI:229688)
Incoming Relation(s)
chenodeoxycholic acid-3-O-β-D-glucoside (CHEBI:229688) is conjugate acid of chenodeoxycholate-3-O-β-D-glucoside(1−) (CHEBI:142610)
IUPAC Name 
(3α,5β,7α)-3-(β-D-glucopyranosyloxy)-7-hydroxycholan-24-oate
Synonyms  Source
3α,7α-dihydroxy-5β-cholan-24-oate 3-O-(β-D-glucoside)(1−)SUBMITTER
CDCA 3-glucoside(1−)SUBMITTER
3β-D-glucosido-chenodeoxycholate(1−)SUBMITTER
UniProt Name  Source
β-D-glucosyl-(1→3)-O-chenodeoxycholateUniProt
Citations