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CHEBI:68956 - klymollin F

ChEBI IDCHEBI:68956
ChEBI Nameklymollin F
Stars
DefinitionAn eunicellin diterpenoid isolated from the soft coral Klyxum molle.
Last Modified3 September 2015
DownloadsMolfile
FormulaC40H66O11
Net Charge0
Average Mass722.957
Monoisotopic Mass722.46051
SMILES[H][C@]12O[C@]([H])(C[C@](C)(O)[C@@H](OC(=O)CCCCCCCCCCCCC)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/C40H66O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-31(44)50-30-21-22-39(8,51-28(6)43)36-33-32(25(2)3)35(47-26(4)41)37(48-27(5)42)40(24-46-40)34(33)29(49-36)23-38(30,7)45/h25,29-30,32-37,45H,9-24H2,1-8H3/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1
InChIKeyQFRHIDBSBWFQMK-LGGODAECSA-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 F (CHEBI:68956) has functional parent tetradecanoic acid (CHEBI:28875)
klymollin F (CHEBI:68956) has role anti-inflammatory agent (CHEBI:67079)
klymollin F (CHEBI:68956) has role coral metabolite (CHEBI:76498)
klymollin F (CHEBI:68956) is a acetate ester (CHEBI:47622)
klymollin F (CHEBI:68956) is a epoxide (CHEBI:32955)
klymollin F (CHEBI:68956) is a eunicellin diterpenoid (CHEBI:76257)
klymollin F (CHEBI:68956) is a macrocycle (CHEBI:51026)
klymollin F (CHEBI:68956) is a oxacycle (CHEBI:38104)
klymollin F (CHEBI:68956) is a tetradecanoate ester (CHEBI:87691)
IUPAC Name 
rel-(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-2,3,6-tris(acetyloxy)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxiran]-9-yl tetradecanoate
Registry NumbersSources
Reaxys:22123647Reaxys
Citations