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CHEBI:3948 - cucurbitacin J

ChEBI IDCHEBI:3948
ChEBI Namecucurbitacin J
Stars
DefinitionA cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22.
Last Modified7 February 2018
DownloadsMolfile
FormulaC30H44O8
Net Charge0
Average Mass532.674
Monoisotopic Mass532.30362
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)(O)C(=O)C[C@@H](O)C(C)(C)O
InChIInChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20-,23+,27+,28-,29+,30+/m1/s1
InChIKeyFBGLZDYMEULGSX-CQPOVTOMSA-N
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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 J (CHEBI:3948) has role plant metabolite (CHEBI:76924)
cucurbitacin J (CHEBI:3948) is a cucurbitacin (CHEBI:16219)
cucurbitacin J (CHEBI:3948) is a tertiary α-hydroxy ketone (CHEBI:139592)
Incoming Relation(s)
cucurbitacin J 2-O-β-D-glucopyranoside (CHEBI:68913) has functional parent cucurbitacin J (CHEBI:3948)
IUPAC Name 
(4R,9β,16α,24R)-2,16,20,24,25-pentahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene-1,11,22-trione
Manual XrefsDatabases
C08801KEGG COMPOUND
LMST01010111LIPID MAPS
C00003690KNApSAcK
Registry NumbersSources
Reaxys:9104858Reaxys
CAS:5979-41-9KEGG COMPOUND