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CHEBI:11901 - 3α,7α-dihydroxy-12-oxo-5β-cholanate

Default Structure
ChEBI IDCHEBI:11901
ChEBI Name3α,7α-dihydroxy-12-oxo-5β-cholanate
Stars
ASCII Name3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate
DefinitionConjugate base of 3α,7α-dihydroxy-12-oxo-5β-cholanic acid; major species at pH 7.3.
Secondary ChEBI IDCHEBI:57725
Last Modified9 December 2010
DownloadsMolfile
FormulaC24H37O5
Net Charge-1
Average Mass405.555
Monoisotopic Mass405.26465
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
InChIKeyMIHNUBCEFJLAGN-DMMBONCOSA-M
ChEBI Ontology
Outgoing Relation(s)
3α,7α-dihydroxy-12-oxo-5β-cholanate (CHEBI:11901) is a bile acid anion (CHEBI:36235)
3α,7α-dihydroxy-12-oxo-5β-cholanate (CHEBI:11901) is conjugate base of 3α,7α-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:16312)
Incoming Relation(s)
3α,7α-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:16312) is conjugate acid of 3α,7α-dihydroxy-12-oxo-5β-cholanate (CHEBI:11901)
IUPAC Name 
3α,7α-dihydroxy-12-oxo-5β-cholan-24-oate
UniProt Name  Source
3α,7α-dihydroxy-12-oxo-5β-cholanateUniProt