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CHEBI:68895 - 24-ethylcholesta-4,22-dien-3-one

ChEBI IDCHEBI:68895
ChEBI Name24-ethylcholesta-4,22-dien-3-one
Stars
DefinitionA 3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from Croton gratissimus.
Last Modified4 May 2017
DownloadsMolfile
FormulaC29H46O
Net Charge0
Average Mass410.686
Monoisotopic Mass410.35487
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)/C=C/C(CC)C(C)C
InChIInChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21?,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyMKGZDUKUQPPHFM-KBEOWXOMSA-N
Species of MetaboliteComponentSourceComments
Croton gratissimus (ncbitaxon:316784) leaf (BTO:0000713) PubMed (22032651) Combined hexane,methylene chloride,ethyl acetate and methanol extract of ground leaves
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)
24-ethylcholesta-4,22-dien-3-one (CHEBI:68895) has role metabolite (CHEBI:25212)
24-ethylcholesta-4,22-dien-3-one (CHEBI:68895) is a 3-oxo-Δ4 steroid (CHEBI:47909)
IUPAC Name 
(22E,24ξ)-stigmasta-4,22-dien-3-one
Registry NumbersSources
Reaxys:15766024Reaxys
Citations