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CHEBI:182972 - NCGC00385187-01

ChEBI IDCHEBI:182972
ChEBI NameNCGC00385187-01
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H56O11
Net Charge0
Average Mass664.833
Monoisotopic Mass664.38226
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[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C36H56O11/c1-17(2)9-12-24(40)36(8,45)29-21(39)14-33(5)23-11-10-18-19(35(23,7)25(41)15-34(29,33)6)13-20(38)30(32(18,3)4)47-31-28(44)27(43)26(42)22(16-37)46-31/h10,19-23,26-31,37-39,42-45H,1,9,11-16H2,2-8H3/t19?,20-,21+,22+,23?,26+,27-,28+,29?,30+,31-,33-,34+,35-,36?/m0/s1
InChIKeyKISJFUMXCJBLJV-NNNWQWOPSA-N
Species of MetaboliteComponentSourceComments
Cucumis melo (ncbitaxon:3656) seed (BTO:0001226) MetaboLights (MTBLS2993)
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)
NCGC00385187-01 (CHEBI:182972) is a cucurbitacin (CHEBI:16219)
IUPAC Name 
(2S,3S,9R,13R,14S,16R)-2,16-dihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Manual XrefsDatabases
29814301ChemSpider