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CHEBI:194332 - bufol

ChEBI IDCHEBI:194332
ChEBI Namebufol
Stars
Last Modified31 January 2023
SubmitterAdnan
DownloadsMolfile
FormulaC27H48O5
Net Charge0
Average Mass452.676
Monoisotopic Mass452.35017
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(O)CO)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@@]21C
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-ISAQQHIZSA-N
Roles Classification
Biological Role:
farnesoid X receptor agonist  An agonist that binds to and activates farnesoid X receptors
ChEBI Ontology
Outgoing Relation(s)
bufol (CHEBI:194332) has role farnesoid X receptor agonist (CHEBI:132972)
bufol (CHEBI:194332) is a 12α-hydroxy steroid (CHEBI:36846)
bufol (CHEBI:194332) is a 25-hydroxy steroid (CHEBI:36864)
bufol (CHEBI:194332) is a 26-hydroxy steroid (CHEBI:36852)
bufol (CHEBI:194332) is a 3α-hydroxy steroid (CHEBI:36835)
bufol (CHEBI:194332) is a 7α-hydroxy steroid (CHEBI:36843)
bufol (CHEBI:194332) is a bile alcohol (CHEBI:50420)
Incoming Relation(s)
5α-bufol (CHEBI:182127) is a bufol (CHEBI:194332)
5β-bufol (CHEBI:194331) is a bufol (CHEBI:194332)
IUPAC Name 
cholestane-3α,7α,12α,25,26-pentol
Synonym  Source
(1R,3aS,3bR,4R,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
Citations