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CHEBI:68951 - klymollin A

ChEBI IDCHEBI:68951
ChEBI Nameklymollin A
Stars
DefinitionAn eunicellin diterpenoid isolated from the soft coral Klyxum molle.
Last Modified27 November 2013
DownloadsMolfile
FormulaC26H39ClO9
Net Charge0
Average Mass531.042
Monoisotopic Mass530.22826
SMILES[H][C@]12O[C@]([H])(C[C@@H](C)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@@]1(O)CCl
InChIInChI=1S/C26H39ClO9/c1-12(2)19-20-21(26(32,11-27)24(34-15(5)29)22(19)33-14(4)28)18-10-13(3)17(31)8-9-25(7,23(20)35-18)36-16(6)30/h12-13,18-24,32H,8-11H2,1-7H3/t13-,18-,19-,20-,21-,22+,23-,24+,25-,26-/m1/s1
InChIKeyOMJLKRAICPGFIA-YTOFRUTFSA-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).
ChEBI Ontology
Outgoing Relation(s)
klymollin A (CHEBI:68951) has role coral metabolite (CHEBI:76498)
klymollin A (CHEBI:68951) is a acetate ester (CHEBI:47622)
klymollin A (CHEBI:68951) is a cyclic ketone (CHEBI:3992)
klymollin A (CHEBI:68951) is a eunicellin diterpenoid (CHEBI:76257)
klymollin A (CHEBI:68951) is a macrocycle (CHEBI:51026)
klymollin A (CHEBI:68951) is a organochlorine compound (CHEBI:36683)
klymollin A (CHEBI:68951) is a oxacycle (CHEBI:38104)
IUPAC Name 
(1R,2S,3S,4R,4aR,5R,6R,10R,12R,12aS)-1-(chloromethyl)-1-hydroxy-6,10-dimethyl-9-oxo-4-(propan-2-yl)tetradecahydro-5,12-epoxybenzo[10]annulene-2,3,6-triyl triacetate
Registry NumbersSources
Reaxys:22123642Reaxys
Citations