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3beta,12alpha-dihydroxy-5beta-cholan-24-oate

Go to external page http://purl.obolibrary.org/obo/CHEBI_87733

A bile acid anion that is the conjugate base of 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3.

Term info

Label

3beta,12alpha-dihydroxy-5beta-cholan-24-oate

Synonyms
  • 3beta,12alpha-dihydroxy-5beta-cholan-24-oate
database cross reference
Subsets

3_STAR

IUPAC NAME
3beta,12alpha-dihydroxy-5beta-cholan-24-oate [ IUPAC ]

charge

-1

formula

C24H39O4

has obo namespace

chebi_ontology

has related synonym

isodeoxycholate

id

CHEBI:87733

inchi

InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1

inchikey

KXGVEGMKQFWNSR-OFYXWCICSA-M

mass

391.565

monoisotopicmass

391.28538

smiles

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