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CHEBI:68212 - Gemmacolide J, (rel)-

ChEBI IDCHEBI:68212
ChEBI NameGemmacolide J, (rel)-
Stars
DefinitionA natural product found in Dichotella gemmacea.
Last Modified22 September 2014
DownloadsMolfile
FormulaC33H43ClO14
Net Charge0
Average Mass699.146
Monoisotopic Mass698.23413
SMILES[H][C@@]12[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@@]3([H])[C@@H](Cl)C(=C)/C=C/[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]21CO1
InChIInChI=1S/C33H43ClO14/c1-14(2)12-22(39)47-28-24(44-18(6)36)27(45-19(7)37)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(28)13-42-32/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10+/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1
InChIKeyMPNUHRKCEFBNMR-DKSOKNCPSA-N
Species of MetaboliteComponentSourceComments
Dichotella gemmacea (ncbitaxon:767270) - PubMed (21721519) Ethyl acetate soluble portion of combined extract of acetone and methanol of frozen specimen
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Gemmacolide J, (rel)- (CHEBI:68212) has role metabolite (CHEBI:25212)
Gemmacolide J, (rel)- (CHEBI:68212) is a fatty acid ester (CHEBI:35748)
Citations