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CHEBI:136965 - lithocholate 3-O-(β-D-glucuronide)(2−)

Default Structure
ChEBI IDCHEBI:136965
ChEBI Namelithocholate 3-O-(β-D-glucuronide)(2−)
Stars
ASCII Namelithocholate 3-O-(beta-D-glucuronide)(2-)
DefinitionA steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.
Last Modified17 July 2017
Submitternhn
DownloadsMolfile
FormulaC30H46O9
Net Charge-2
Average Mass550.689
Monoisotopic Mass550.31528
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
InChIInChI=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)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
InChIKeyGIQXKAXWRLHLDD-VYACWCJYSA-L
ChEBI Ontology
Outgoing Relation(s)
lithocholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136965) is a dicarboxylic acid dianion (CHEBI:28965)
lithocholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136965) is a steroid glucosiduronic acid anion (CHEBI:136637)
lithocholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136965) is a β-D-glucosiduronate (CHEBI:83411)
lithocholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136965) is conjugate base of lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921)
Incoming Relation(s)
lithocholic acid 3-O-(β-D-glucuronide) (CHEBI:137921) is conjugate acid of lithocholate 3-O-(β-D-glucuronide)(2−) (CHEBI:136965)
IUPAC Name 
3α-(β-D-glucopyranuronosyloxy)-5β-cholan-24-oate
Synonyms  Source
(3α,5β)-3-(β-D-glucopyranuronosyloxy)cholan-24-oateIUPAC
LCA-3G(2−)SUBMITTER
lithocholate 3-glucuronide(2−)ChEBI
lithocholate 3-β-glucuronide(2−)ChEBI
lithocholate 3-β-D-glucuronide(2−)ChEBI
UniProt Name  Source
lithocholoyl-3-O-(β-D-glucuronate)UniProt
Citations