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lithocholic acid 24-O-(beta-D-glucuronide)(1-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_136902

A steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.

Term info

Label

lithocholic acid 24-O-(beta-D-glucuronide)(1-)

Synonyms
  • 1-O-(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronate
database cross reference
Subsets

3_STAR

IUPAC NAME
1-O-(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronate [ IUPAC ]

charge

-1

formula

C30H47O9

has obo namespace

chebi_ontology

has related synonym

1-O-[(3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl]-beta-D-glucopyranuronate, lithocholoyl-24-O-(beta-D-glucuronate), LCA-24G(1-)

id

CHEBI:136902

inchi

InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1

inchikey

YRGNGOBHHWKRFH-VYACWCJYSA-M

mass

551.690

monoisotopicmass

551.32256

smiles

C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C