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CHEBI:68398 - cholesta-1,4,22-trien-3-one

ChEBI IDCHEBI:68398
ChEBI Namecholesta-1,4,22-trien-3-one
Stars
DefinitionA 3-oxo steroid that is cholestan-3-one having double bonds at positions 1, 4 and 22. It is isolated from the Hainan soft coral Dendronephthya studeri.
Last Modified4 May 2017
DownloadsMolfile
FormulaC27H40O
Net Charge0
Average Mass380.616
Monoisotopic Mass380.30792
SMILES[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)/C=C/CC(C)C
InChIInChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,13,15,17-19,22-25H,7,9-12,14,16H2,1-5H3/b8-6+/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyAJWONNNXQUONDT-UAJHHUEASA-N
Species of MetaboliteComponentSourceComments
Dendronephthya studeri (WORMS:289144) - PubMed (21192715) Diethylether soluble extract of frozen soft coral
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
cholesta-1,4,22-trien-3-one (CHEBI:68398) has role metabolite (CHEBI:25212)
cholesta-1,4,22-trien-3-one (CHEBI:68398) is a 3-oxo-Δ1 steroid (CHEBI:20156)
cholesta-1,4,22-trien-3-one (CHEBI:68398) is a 3-oxo-Δ4 steroid (CHEBI:47909)
cholesta-1,4,22-trien-3-one (CHEBI:68398) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(22E)-cholesta-1,4,22-trien-3-one
Registry NumbersSources
Reaxys:21306701Reaxys
Citations