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CHEBI:66458 - secoaggregatalactone A

ChEBI IDCHEBI:66458
ChEBI Namesecoaggregatalactone A
Stars
DefinitionAn enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells.
Last Modified6 February 2018
DownloadsMolfile
FormulaC17H30O4
Net Charge0
Average Mass298.423
Monoisotopic Mass298.21441
SMILESCCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-15(17(20)21-3)16(19)14(2)18/h13,16,19H,4-12H2,1-3H3/b15-13+/t16-/m1/s1
InChIKeyBEYWPGROMZUINL-QJPKHSJYSA-N
Species of MetaboliteComponentSourceComments
Lindera aggregata (ncbitaxon:545644) leaf (BTO:0000713) PubMed (17999353)
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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
secoaggregatalactone A (CHEBI:66458) has role antineoplastic agent (CHEBI:35610)
secoaggregatalactone A (CHEBI:66458) has role metabolite (CHEBI:25212)
secoaggregatalactone A (CHEBI:66458) is a enoate ester (CHEBI:51702)
secoaggregatalactone A (CHEBI:66458) is a ketone (CHEBI:17087)
secoaggregatalactone A (CHEBI:66458) is a secondary alcohol (CHEBI:35681)
secoaggregatalactone A (CHEBI:66458) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name 
methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoate
Registry NumbersSources
Reaxys:15798901Reaxys
Citations