EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:15755 - 3α,7α,12β-trihydroxy-5β-cholanate

ChEBI IDCHEBI:15755
ChEBI Name3α,7α,12β-trihydroxy-5β-cholanate
Stars
ASCII Name3alpha,7alpha,12beta-trihydroxy-5beta-cholanate
DefinitionA bile acid anion that is the conjugate base of 3α,7α,12β-trihydroxy-5β-cholanic acid, obtained by deprotonation of the carboxy group.
Secondary ChEBI IDsCHEBI:11900, CHEBI:20211, CHEBI:58663, CHEBI:59453
Last Modified18 October 2017
Submitterrafalcan
DownloadsMolfile
FormulaC24H39O5
Net Charge-1
Average Mass407.571
Monoisotopic Mass407.28030
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](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/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1
InChIKeyBHQCQFFYRZLCQQ-KRHHAYMPSA-M
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755) has role human metabolite (CHEBI:77746)
3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755) is a bile acid anion (CHEBI:36235)
3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755) is conjugate base of 3α,7α,12β-trihydroxy-5β-cholanic acid (CHEBI:36240)
Incoming Relation(s)
3α,7α,12β-trihydroxy-5β-cholanic acid (CHEBI:36240) is conjugate acid of 3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755)
IUPAC Name 
3α,7α,12β-trihydroxy-5β-cholan-24-oate
UniProt Name  Source
3α,7α,12β-trihydroxy-5β-cholanateUniProt