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CHEBI:86509 - barogenin

Default Structure
ChEBI IDCHEBI:86509
ChEBI Namebarogenin
Stars
DefinitionA cholestanoid that is cholest-5-ene substituted by hydroxy groups at positions 3 and 26 and oxo groups at positions 16 and 22 respectively.
Last Modified16 July 2015
Submitternamrata
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILES[H][C@@]12CCC3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC(=O)[C@]1([H])[C@H](C)C(=O)CC[C@H](C)CO
InChIInChI=1S/C27H44O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,25,28-29H,5-15H2,1-4H3/t16-,17+,18?,19-,20+,21-,22-,25-,26-,27-/m0/s1
InChIKeyWUCJZZPXANOCFR-MRODEFQISA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) - DOI (10.1016/S0031-9422(00)89267-5)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
food component  A physiological role played by any substance that is distributed in foodstuffs. It includes materials derived from plants or animals, such as vitamins or minerals, as well as environmental contaminants.
ChEBI Ontology
Outgoing Relation(s)
barogenin (CHEBI:86509) has role food component (CHEBI:78295)
barogenin (CHEBI:86509) has role plant metabolite (CHEBI:76924)
barogenin (CHEBI:86509) is a 16-oxo steroid (CHEBI:47786)
barogenin (CHEBI:86509) is a 26-hydroxy steroid (CHEBI:36852)
barogenin (CHEBI:86509) is a 3β-hydroxy steroid (CHEBI:36836)
barogenin (CHEBI:86509) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(25S)-3β,26-dihydroxycholest-5-ene-16,22-dione
Manual XrefsDatabases
HMDB0034403HMDB
Registry NumbersSources
Reaxys:2187990Reaxys