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CHEBI:194331 - 5β-bufol

ChEBI IDCHEBI:194331
ChEBI Name5β-bufol
Stars
ASCII Name5beta-bufol
DefinitionThe 5β-stereoisomer of bufol.
Last Modified31 January 2023
SubmitterAdnan
DownloadsMolfile
FormulaC27H48O5
Net Charge0
Average Mass452.676
Monoisotopic Mass452.35017
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)CCCC(C)(O)CO)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
InChIKeyXZDHXPDYLPEFQI-FIMPYCPFSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) Urine (NCIT:C13283) PubMed (11718684)
Rhinella marina (ncbitaxon:8386) bile (BTO:0000121) PubMed (7806978) Species also known as Bufo marinus..
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
farnesoid X receptor agonist  An agonist that binds to and activates farnesoid X receptors
ChEBI Ontology
Outgoing Relation(s)
5β-bufol (CHEBI:194331) has role animal metabolite (CHEBI:75767)
5β-bufol (CHEBI:194331) has role human urinary metabolite (CHEBI:84087)
5β-bufol (CHEBI:194331) is a bufol (CHEBI:194332)
IUPAC Name 
5β-cholestane-3α,7α,12α,25,26-pentol
Synonym  Source
(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triolChEBI
Manual XrefsDatabases
LMST04030016LIPID MAPS
4447282ChemSpider
Citations