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CHEBI:68955 - klymollin E

ChEBI IDCHEBI:68955
ChEBI Nameklymollin E
Stars
DefinitionAn eunicellin diterpenoid isolated from the soft coral Klyxum molle.
Last Modified27 November 2013
DownloadsMolfile
FormulaC28H42O11
Net Charge0
Average Mass554.633
Monoisotopic Mass554.27271
SMILES[H][C@]12O[C@]([H])(C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@]1(C)OC(C)=O)[C@]1([H])[C@@]2([H])[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12CO2
InChIInChI=1S/C28H42O11/c1-13(2)20-21-22(28(12-34-28)25(37-16(5)31)23(20)36-15(4)30)18-11-26(7,33)19(35-14(3)29)9-10-27(8,24(21)38-18)39-17(6)32/h13,18-25,33H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1
InChIKeyTUKIGDZBWGNFBT-SEQDWNMISA-N
Species of MetaboliteComponentSourceComments
Klyxum molle (WORMS:290254) - PubMed (22004052) Ethyl acetate extract of minced frozen bodies
Roles Classification
Biological Role:
coral metabolite  Any animal metabolite produced during a metabolic reaction in corals (marine invertebrates).
Application:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
klymollin E (CHEBI:68955) has role anti-inflammatory agent (CHEBI:67079)
klymollin E (CHEBI:68955) has role coral metabolite (CHEBI:76498)
klymollin E (CHEBI:68955) is a acetate ester (CHEBI:47622)
klymollin E (CHEBI:68955) is a epoxide (CHEBI:32955)
klymollin E (CHEBI:68955) is a eunicellin diterpenoid (CHEBI:76257)
klymollin E (CHEBI:68955) is a macrocycle (CHEBI:51026)
klymollin E (CHEBI:68955) is a oxacycle (CHEBI:38104)
IUPAC Name 
rel-(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,3,6,9-tetrayl tetraacetate
Registry NumbersSources
Reaxys:22123644Reaxys
Citations