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CHEBI:68211 - Gemmacolide I, (rel)-

ChEBI IDCHEBI:68211
ChEBI NameGemmacolide I, (rel)-
Stars
DefinitionA natural product found in Dichotella gemmacea.
Last Modified22 September 2014
DownloadsMolfile
FormulaC31H41ClO12
Net Charge0
Average Mass641.110
Monoisotopic Mass640.22865
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[C@@H](OC(=O)CC(C)C)[C@]21CO1
InChIInChI=1S/C31H41ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h9-10,14,16,20-22,24-27,38H,3,11-13H2,1-2,4-8H3/b10-9+/t16-,20-,21-,22+,24-,25+,26-,27-,29-,30+,31-/m0/s1
InChIKeyWFEBCPFMBDVKOY-FJMVWVHASA-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 I, (rel)- (CHEBI:68211) has role metabolite (CHEBI:25212)
Gemmacolide I, (rel)- (CHEBI:68211) is a fatty acid ester (CHEBI:35748)
Citations