Cucurbitacin B linoleyl ester (CHEBI:204815)

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CHEBI:204815 - Cucurbitacin B linoleyl ester

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ChEBI ID	CHEBI:204815
ChEBI Name	Cucurbitacin B linoleyl ester
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C50H76O9
Net Charge	0
Average Mass	821.149
Monoisotopic Mass	820.54893
SMILES	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)C1C(C)(O)C(=O)/C=C/C(C)(C)OC(C)=O
InChI	InChI=1S/C50H76O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h15-16,18-19,27,29-30,36-39,43,52,57H,11-14,17,20-26,28,31-33H2,1-10H3/b16-15-,19-18-,30-29+/t36-,37+,38-,39+,43?,47+,48-,49+,50?/m1/s1
InChIKey	OSJDDAGOQYPSIQ-MZNKEGJMSA-N

Species of Metabolite	Component	Source	Comments
Leucopaxillus gentianeus (ncbitaxon:181998)	-	PubMed (15568769)

Roles Classification

Biological Role:

allelochemical A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory.

ChEBI Ontology

Outgoing Relation(s)
	Cucurbitacin B linoleyl ester (CHEBI:204815) is a cucurbitacin (CHEBI:16219)

IUPAC Name
[(2S,8S,9R,10R,13R,14S,16R)-17-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] (9Z,12Z)-octadeca-9,12-dienoate

Manual Xrefs	Databases
78437197	ChemSpider