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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name chenodeoxycholate-3-O-β-D-glucoside(1−)
ChEBI ID CHEBI:142610
ChEBI ASCII Name chenodeoxycholate-3-O-beta-D-glucoside(1-)
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Lucila Aimo
Supplier Information
Download Molfile XML SDF
Formula C30H49O9
Net Charge -1
Average Mass 553.706
Monoisotopic Mass 553.33821
InChI InChI=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
InChIKey QRLIJDGVRXVHQD-UVMPBBQUSA-M
SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C
ChEBI Ontology
Outgoing 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 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 Sources
3α,7α-dihydroxy-5β-cholan-24-oate 3-O-(β-D-glucoside)(1−) SUBMITTER
3β-D-glucosido-chenodeoxycholate(1−) SUBMITTER
β-D-glucosyl-(1→3)-O-chenodeoxycholate UniProt
CDCA 3-glucoside(1−) SUBMITTER
Citations Waiting for Citations Types Sources
1459250 PubMed citation SUBMITTER
9111029 PubMed citation SUBMITTER
Last Modified
27 February 2024