Leonoside B (CHEBI:169177)

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CHEBI:169177 - Leonoside B

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ChEBI ID	CHEBI:169177
ChEBI Name	Leonoside B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C36H48O19
Net Charge	0
Average Mass	784.761
Monoisotopic Mass	784.27898
SMILES	COc1ccc(CCOC2OC(CO)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)cc1O
WURCS	WURCS=2.0/3,3,2/[axxxxh-1x_1-5_1OCC(CCCCCC$5/8)OC(/7)O_4OCC=^EC(CCCCCC$6/9)O(/8)OC/3=O][axxxxm-1x_1-5][axxxh-1x_1-5]/1-2-3/a3-b1_b2-c1
InChI	InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+
InChIKey	ZIPURHYPGUGDEP-RMKNXTFCSA-N

Species of Metabolite	Component	Source	Comments
Malus domestica (ncbitaxon:3750)	exocarp (BTO:0000733)	MetaboLights (MTBLS2384)	Strain: Malus x domestica Borkh. cv. Ruixue

ChEBI Ontology

Outgoing Relation(s)
	Leonoside B (CHEBI:169177) is a oligosaccharide (CHEBI:50699)

IUPAC Name
[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Manual Xrefs	Databases
4947970	ChemSpider

Registry Numbers	Sources
CAS:135010-56-9	ChemIDplus