CHEBI:3948 - cucurbitacin J

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ChEBI Name cucurbitacin J
ChEBI ID CHEBI:3948
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H44O8
Net Charge 0
Average Mass 532.66560
Monoisotopic Mass 532.30362
InChI InChI=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
InChIKey FBGLZDYMEULGSX-CQPOVTOMSA-N
SMILES CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Roles Classification
Biological Role(s): 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.
(via cucurbitacin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Xrefs Databases
C00003690 KNApSAcK
C08801 KEGG COMPOUND
LMST01010111 LIPID MAPS
View more database links
Registry Numbers Types Sources
5979-41-9 CAS Registry Number KEGG COMPOUND
9104858 Reaxys Registry Number Reaxys
Last Modified
07 February 2018