CHEBI:194331 - 5β-bufol

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ChEBI Name 5β-bufol
ChEBI ID CHEBI:194331
ChEBI ASCII Name 5beta-bufol
Definition The 5β-stereoisomer of bufol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H48O5
Net Charge 0
Average Mass 452.676
Monoisotopic Mass 452.35017
InChI InChI=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
InChIKey XZDHXPDYLPEFQI-FIMPYCPFSA-N
SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO
Metabolite of Species Details
Rhinella marina (NCBI:txid8386) Found in bile (BTO:0000121). Species also known as Bufo marinus.. See: PubMed
Homo sapiens (NCBI:txid9606) Found in Urine (NCIT:C13283). See: PubMed
Roles Classification
Biological Role(s): 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
(via bufol )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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-triol ChEBI
Manual Xrefs Databases
4447282 ChemSpider
LMST04030016 LIPID MAPS
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Citations Waiting for Citations Types Sources
11718684 PubMed citation Europe PMC
181403 PubMed citation Europe PMC
1934504 PubMed citation Europe PMC
3559396 PubMed citation Europe PMC
7806978 PubMed citation Europe PMC
Last Modified
31 January 2023