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CHEBI:68388 - methyl spongoate

ChEBI IDCHEBI:68388
ChEBI Namemethyl spongoate
Stars
DefinitionA steroid ester that is methyl (5α)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity.
Last Modified29 January 2014
DownloadsMolfile
FormulaC28H44O3
Net Charge0
Average Mass428.657
Monoisotopic Mass428.32905
SMILES[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@H](CCCC(C)C)C(=O)OC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2
InChIInChI=1S/C28H44O3/c1-18(2)7-6-8-22(26(30)31-5)24-12-11-23-21-10-9-19-17-20(29)13-15-27(19,3)25(21)14-16-28(23,24)4/h13,15,18-19,21-25H,6-12,14,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,27-,28-/m0/s1
InChIKeyLTTLIRHGLXHJJP-CNMDJWEVSA-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)
methyl spongoate (CHEBI:68388) has parent hydride 5α-cholestane (CHEBI:35515)
methyl spongoate (CHEBI:68388) has role coral metabolite (CHEBI:76498)
methyl spongoate (CHEBI:68388) is a 3-oxo-Δ1 steroid (CHEBI:20156)
methyl spongoate (CHEBI:68388) is a cholestanoid (CHEBI:50401)
methyl spongoate (CHEBI:68388) is a steroid ester (CHEBI:47880)
IUPAC Name 
methyl (5α)-3-oxocholest-1-en-21-oate
Synonym  Source
cholest-1-en-3-on-20(R)-oic acid methyl esterChEBI
Registry NumbersSources
Reaxys:11040719Reaxys
Citations