secoaggregatalactone A (CHEBI:66458)

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ChEBI Name	secoaggregatalactone A

ChEBI ID	CHEBI:66458

Definition	An 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C17H30O4

Net Charge

Average Mass

298.41770

Monoisotopic Mass

298.21441

InChI

InChI=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

InChIKey

BEYWPGROMZUINL-QJPKHSJYSA-N

SMILES

CCCCCCCCCC\C=C(/[C@H](O)C(C)=O)C(=O)OC

Metabolite of Species	Details
Lindera aggregata (NCBI:txid545644)	Found in leaf (BTO:0000713). 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.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology
Outgoing	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 α-hydroxy ketone (CHEBI:2468) secoaggregatalactone A (CHEBI:66458) is a secondary alcohol (CHEBI:35681)

IUPAC Name

methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoate

Registry Number	Type	Source
15798901	Reaxys Registry Number	Reaxys

Citation	Type	Source
17999353	PubMed citation	Europe PMC

Last Modified

06 February 2018