EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:68954 - klymollin D

ChEBI IDCHEBI:68954
ChEBI Nameklymollin D
Stars
DefinitionAn eunicellin diterpenoid isolated from the soft coral Klyxum molle.
Last Modified22 May 2014
DownloadsMolfile
FormulaC24H36O7
Net Charge0
Average Mass436.545
Monoisotopic Mass436.24610
SMILES[H][C@]12O[C@]([H])(CC(=C)[C@@H](O)CC[C@@]1(C)OC(C)=O)[C@]1([H])[C@@]2([H])[C@@H](C(C)C)C[C@H](OC(C)=O)[C@@]12CO2
InChIInChI=1S/C24H36O7/c1-12(2)16-10-19(29-14(4)25)24(11-28-24)21-18-9-13(3)17(27)7-8-23(6,31-15(5)26)22(30-18)20(16)21/h12,16-22,27H,3,7-11H2,1-2,4-6H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+/m1/s1
InChIKeyMRLKNBMAHKIZKS-PWLVGILOSA-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 D (CHEBI:68954) has role anti-inflammatory agent (CHEBI:67079)
klymollin D (CHEBI:68954) has role coral metabolite (CHEBI:76498)
klymollin D (CHEBI:68954) is a acetate ester (CHEBI:47622)
klymollin D (CHEBI:68954) is a epoxide (CHEBI:32955)
klymollin D (CHEBI:68954) is a eunicellin diterpenoid (CHEBI:76257)
klymollin D (CHEBI:68954) is a macrocycle (CHEBI:51026)
klymollin D (CHEBI:68954) is a oxacycle (CHEBI:38104)
IUPAC Name 
rel-(1S,2S,4R,4aR,5R,6R,9S,12R,12aS)-9-hydroxy-6-methyl-10-methylidene-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,6-diyl diacetate
Registry NumbersSources
Reaxys:22123639Reaxys
Citations