EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:182058 - [(E,2R)-2-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-3-oxohept-4-en-2-yl] acetate

ChEBI IDCHEBI:182058
ChEBI Name[(E,2R)-2-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-3-oxohept-4-en-2-yl] acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H44O8
Net Charge0
Average Mass556.696
Monoisotopic Mass556.30362
SMILES[H][C@@]12CC=C3C(C)(C)C(=O)C(O)=C[C@@]3([H])[C@]1(C)C(=O)C[C@@]1(C)[C@@]2(C)C[C@@H](O)[C@]1([H])[C@@](C)(OC(C)=O)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C32H44O8/c1-17(33)40-32(9,23(36)12-13-27(2,3)39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChIKeySSUMVVHRTRQNRG-MUYMLXPFSA-N
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)
[(E,2R)-2-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-3-oxohept-4-en-2-yl] acetate (CHEBI:182058) is a cucurbitacin (CHEBI:16219)
IUPAC Name 
[(E,2R)-2-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-3-oxohept-4-en-2-yl] acetate
Manual XrefsDatabases
22943329ChemSpider