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

Go to external page http://purl.obolibrary.org/obo/CHEBI_136900

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

Term info

Label

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

Synonyms
  • 1-O-(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronate
database cross reference
Subsets

3_STAR

IUPAC NAME
1-O-(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronate [ IUPAC ]

charge

-1

formula

C30H47O11

has obo namespace

chebi_ontology

has related synonym

1-O-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-beta-D-glucopyranuronate, CA-24G(1-), choloyl-24-O-(beta-D-glucuronate)

id

CHEBI:136900

inchi

InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

inchikey

AIUGVBWFKAVAIZ-SXYQVCRBSA-M

mass

583.689

monoisotopicmass

583.31239

smiles

C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[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)O)[H])C