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CHEBI:181823 - (2S,3S,9R,13R,14S,16R)-2,3,16-Trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

ChEBI IDCHEBI:181823
ChEBI Name(2S,3S,9R,13R,14S,16R)-2,3,16-Trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O6
Net Charge0
Average Mass502.692
Monoisotopic Mass502.32944
SMILESC=C(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C30H46O6/c1-16(2)9-12-22(33)30(8,36)24-20(32)14-27(5)21-11-10-17-18(13-19(31)25(35)26(17,3)4)29(21,7)23(34)15-28(24,27)6/h10,18-21,24-25,31-32,35-36H,1,9,11-15H2,2-8H3/t18?,19-,20+,21?,24?,25+,27-,28+,29-,30?/m0/s1
InChIKeyJQKLZAQSMGFZSI-FYKPKQDSSA-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)
(2S,3S,9R,13R,14S,16R)-2,3,16-Trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (CHEBI:181823) is a cucurbitacin (CHEBI:16219)
IUPAC Name 
(2S,3S,9R,13R,14S,16R)-2,3,16-trihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
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