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CHEBI:68395 - 24-methylenecholesta-1,4-dien-3-one

ChEBI IDCHEBI:68395
ChEBI Name24-methylenecholesta-1,4-dien-3-one
Stars
DefinitionAn ergostanoid that is ergosta-1,4,24(28)-triene substituted by an oxo group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri.
Last Modified30 January 2014
DownloadsMolfile
FormulaC28H42O
Net Charge0
Average Mass394.643
Monoisotopic Mass394.32357
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)CCC(=C)C(C)C
InChIInChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,15,17-18,20,23-26H,3,7-12,14,16H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyUVAVWWCPGAHKIW-QVMRCSLBSA-N
Species of MetaboliteComponentSourceComments
Dendronephthya studeri (WORMS:289144) - PubMed (21192715) Diethylether soluble extract of frozen soft coral
Roles Classification
Biological Role:
coral metabolite  Any animal metabolite produced during a metabolic reaction in corals (marine invertebrates).
ChEBI Ontology
Outgoing Relation(s)
24-methylenecholesta-1,4-dien-3-one (CHEBI:68395) has role coral metabolite (CHEBI:76498)
24-methylenecholesta-1,4-dien-3-one (CHEBI:68395) is a 3-oxo-Δ1,Δ4-steroid (CHEBI:77166)
24-methylenecholesta-1,4-dien-3-one (CHEBI:68395) is a ergostanoid (CHEBI:50403)
IUPAC Name 
ergosta-1,4,24(28)-trien-3-one
Registry NumbersSources
Reaxys:21306709Reaxys
Citations