CHEBI:68952 - klymollin B

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ChEBI Name klymollin B
ChEBI ID CHEBI:68952
Definition An eunicellin diterpenoid isolated from the soft coral Klyxum molle. It is the C-7 epimer of Klymollin A.
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 530.228
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+/m0/s1
InChIKey OMJLKRAICPGFIA-CTRDELQLSA-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 B (CHEBI:68952) has role coral metabolite (CHEBI:76498)
klymollin B (CHEBI:68952) is a acetate ester (CHEBI:47622)
klymollin B (CHEBI:68952) is a cyclic ketone (CHEBI:3992)
klymollin B (CHEBI:68952) is a eunicellin diterpenoid (CHEBI:76257)
klymollin B (CHEBI:68952) is a macrocycle (CHEBI:51026)
klymollin B (CHEBI:68952) is a organochlorine compound (CHEBI:36683)
klymollin B (CHEBI:68952) is a oxacycle (CHEBI:38104)
IUPAC Name
(1R,2S,3S,4R,4aR,5R,6R,10S,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
22123641 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
22004052 PubMed citation Europe PMC
Last Modified
27 November 2013