cucurbitacin J 2-O-beta-D-glucopyranoside (CHEBI:68913)

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CHEBI:68913 - cucurbitacin J 2-O-β-D-glucopyranoside

ChEBI ID	CHEBI:68913
ChEBI Name	cucurbitacin J 2-O-β-D-glucopyranoside
Stars
ASCII Name	cucurbitacin J 2-O-beta-D-glucopyranoside
Definition	A triterpenoid saponin that is the β-D-glucopyranosyl derivative of cucurbitacin J. It has been isolated from Machilus yaoshansis.
Last Modified	7 February 2018
Downloads	Molfile

Formula	C36H54O13
Net Charge	0
Average Mass	694.815
Monoisotopic Mass	694.35644
SMILES	[H][C@@]12CC=C3C(C)(C)C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=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
InChI	InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1
InChIKey	XPEAYHKXEWXAKV-WOVCZDRSSA-N

Species of Metabolite	Component	Source	Comments
Machilus yaoshansis (ncbitaxon:251260)	root (BTO:0001188)	PubMed (22044245)	Ethanolic extract of air-dried and powdered roots

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.

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	cucurbitacin J 2-O-β-D-glucopyranoside (CHEBI:68913) has functional parent cucurbitacin J (CHEBI:3948)
	cucurbitacin J 2-O-β-D-glucopyranoside (CHEBI:68913) has role plant metabolite (CHEBI:76924)
	cucurbitacin J 2-O-β-D-glucopyranoside (CHEBI:68913) is a cucurbitacin (CHEBI:16219)
	cucurbitacin J 2-O-β-D-glucopyranoside (CHEBI:68913) is a monosaccharide derivative (CHEBI:63367)
	cucurbitacin J 2-O-β-D-glucopyranoside (CHEBI:68913) is a tertiary α-hydroxy ketone (CHEBI:139592)
	cucurbitacin J 2-O-β-D-glucopyranoside (CHEBI:68913) is a triterpenoid saponin (CHEBI:61778)
	cucurbitacin J 2-O-β-D-glucopyranoside (CHEBI:68913) is a β-D-glucoside (CHEBI:22798)

IUPAC Name
(4R,9β,16α,24R)-16,20,24,25-tetrahydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-2-yl β-D-glucopyranoside

Registry Numbers	Sources
Reaxys:9110253	Reaxys

Citations