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lithocholic acid 3-O-(beta-D-glucuronide)

Go to external page http://purl.obolibrary.org/obo/CHEBI_137921

A steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3.

Term info

Label

lithocholic acid 3-O-(beta-D-glucuronide)

Synonyms
  • 24-hydroxy-24-oxo-5beta-cholan-3alpha-yl beta-D-glucopyranosiduronic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
24-hydroxy-24-oxo-5beta-cholan-3alpha-yl beta-D-glucopyranosiduronic acid [ IUPAC ]

charge

0

formula

C30H48O9

has obo namespace

chebi_ontology

has related synonym

Lithocholate 3-O-beta-D-glucuronide, lithocholic acid 3-beta-glucuronide, Lithocholic acid glucuronide, (3alpha,5beta)-24-hydroxy-24-oxocholan-3-yl beta-D-glucopyranosiduronic acid, Lithocholate 3-O-glucuronide, lithocholic acid 3-glucuronide, LCA-3G, lithocholic acid 3-beta-D-glucuronide

id

CHEBI:137921

inchi

InChI=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)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1

inchikey

GIQXKAXWRLHLDD-VYACWCJYSA-N

mass

552.698

monoisotopicmass

552.32983

smiles

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