CHEBI:68951 - klymollin A

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ChEBI Name klymollin A
ChEBI ID CHEBI:68951
Definition An eunicellin diterpenoid isolated from the soft coral Klyxum molle.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C26H39ClO9
Net Charge 0
Average Mass 531.03500
Monoisotopic Mass 530.22826
InChI InChI=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
InChIKey OMJLKRAICPGFIA-YTOFRUTFSA-N
SMILES CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Metabolite of Species Details
Klyxum molle (WORMS:290254) Ethyl acetate extract of minced frozen bodies See: PubMed
Roles Classification
Biological Role(s): coral metabolite
Any animal metabolite produced during a metabolic reaction in corals (marine invertebrates).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Number Type Source
22123642 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
22004052 PubMed citation Europe PMC
Last Modified
27 November 2013