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CHEBI:200026 - Cucurbitacin B oleyl ester

ChEBI IDCHEBI:200026
ChEBI NameCucurbitacin B oleyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H78O9
Net Charge0
Average Mass823.165
Monoisotopic Mass822.56458
SMILESCCCCCCCC/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
InChIInChI=1S/C50H78O9/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/h18-19,27,29-30,36-39,43,52,57H,11-17,20-26,28,31-33H2,1-10H3/b19-18-,30-29+/t36-,37+,38-,39+,43?,47+,48-,49+,50?/m1/s1
InChIKeyOBAIMZMTBKKNFQ-ZAGVHFGVSA-N
Species of MetaboliteComponentSourceComments
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 oleyl ester (CHEBI:200026) 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] (Z)-octadec-9-enoate
Manual XrefsDatabases
78436570ChemSpider