CHEBI:68212 - Gemmacolide J, (rel)-

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ChEBI Name Gemmacolide J, (rel)-
ChEBI ID CHEBI:68212
Definition A natural product found in Dichotella gemmacea.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C33H43ClO14
Net Charge 0
Average Mass 699.13900
Monoisotopic Mass 698.23413
InChI InChI=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
InChIKey MPNUHRKCEFBNMR-DKSOKNCPSA-N
SMILES [H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@@H](OC(C)=O)\C=C\C(=C)[C@@H]2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]11CO1
Metabolite of Species Details
Dichotella gemmacea (NCBI:txid767270) Ethyl acetate soluble portion of combined extract of acetone and methanol of frozen specimen See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Gemmacolide J, (rel)- (CHEBI:68212) has role metabolite (CHEBI:25212)
Gemmacolide J, (rel)- (CHEBI:68212) is a fatty acid ester (CHEBI:35748)
Citation Waiting for Citations Type Source
21721519 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:dicarboxylic acid(CHEBI:35692); ISA:gamma-lactone(CHEBI:37581); ISA:tertiary alcohol(CHEBI:26878); ISA:oxolanes(CHEBI:26912); ISA:carboxylic ester(CHEBI:33308); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352); ISA:epoxide(CHEBI:32955); ISA:organochlorine compound(CHEBI:36683); ISA:carbonyl compound(CHEBI:36586);