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3beta,7alpha-dihydroxy-5beta-cholan-24-oate

Go to external page http://purl.obolibrary.org/obo/CHEBI_87730

A bile acid anion that is the conjugate base of 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of chenodeoxycholate. It is the major microspecies at pH 7.3.

Term info

Label

3beta,7alpha-dihydroxy-5beta-cholan-24-oate

Synonyms
  • 3beta,7alpha-dihydroxy-5beta-cholan-24-oate
database cross reference
Subsets

3_STAR

IUPAC NAME
3beta,7alpha-dihydroxy-5beta-cholan-24-oate [ IUPAC ]

charge

-1

formula

C24H39O4

has obo namespace

chebi_ontology

has related synonym

(3beta,5beta,7alpha)-3,7-dihydroxycholan-24-oate, isochenodeoxycholate

id

CHEBI:87730

inchi

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

inchikey

RUDATBOHQWOJDD-JGFDLHJZSA-M

mass

391.565

monoisotopicmass

391.28538

smiles

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