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CHEBI:68957 - klymollin G

ChEBI IDCHEBI:68957
ChEBI Nameklymollin G
Stars
DefinitionAn eunicellin diterpenoid isolated from the soft coral Klyxum molle.
Last Modified27 November 2013
DownloadsMolfile
FormulaC42H70O11
Net Charge0
Average Mass751.011
Monoisotopic Mass750.49181
SMILES[H][C@]12O[C@]([H])(C[C@](C)(O)[C@@H](OC(=O)CCCCCCCCCCCCCCC)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/C42H70O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(46)52-32-23-24-41(8,53-30(6)45)38-35-34(27(2)3)37(49-28(4)43)39(50-29(5)44)42(26-48-42)36(35)31(51-38)25-40(32,7)47/h27,31-32,34-39,47H,9-26H2,1-8H3/t31-,32+,34-,35-,36-,37+,38-,39+,40+,41-,42-/m1/s1
InChIKeyCRUQATXTOIHPSF-FCGGQWSASA-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 G (CHEBI:68957) has functional parent hexadecanoic acid (CHEBI:15756)
klymollin G (CHEBI:68957) has role anti-inflammatory agent (CHEBI:67079)
klymollin G (CHEBI:68957) has role coral metabolite (CHEBI:76498)
klymollin G (CHEBI:68957) is a acetate ester (CHEBI:47622)
klymollin G (CHEBI:68957) is a epoxide (CHEBI:32955)
klymollin G (CHEBI:68957) is a eunicellin diterpenoid (CHEBI:76257)
klymollin G (CHEBI:68957) is a macrocycle (CHEBI:51026)
klymollin G (CHEBI:68957) is a oxacycle (CHEBI:38104)
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 hexadecanoate
Registry NumbersSources
Reaxys:22123648Reaxys
Citations