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CHEBI:169579 - Quercetin 3-(6''-malonylneohesperidoside)

ChEBI IDCHEBI:169579
ChEBI NameQuercetin 3-(6''-malonylneohesperidoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H32O19
Net Charge0
Average Mass696.567
Monoisotopic Mass696.15378
SMILESCC1O[C@@H](OC2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)OC(COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H32O19/c1-9-20(38)23(41)25(43)29(45-9)49-28-24(42)21(39)16(8-44-18(37)7-17(35)36)47-30(28)48-27-22(40)19-14(34)5-11(31)6-15(19)46-26(27)10-2-3-12(32)13(33)4-10/h2-6,9,16,20-21,23-25,28-34,38-39,41-43H,7-8H2,1H3,(H,35,36)/t9?,16?,20-,21+,23-,24-,25?,28?,29-,30-/m0/s1
InChIKeyNTHFGJOIFSTXSI-AUAANTDBSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-(6''-malonylneohesperidoside) (CHEBI:169579) is a flavonoids (CHEBI:72544)
Quercetin 3-(6''-malonylneohesperidoside) (CHEBI:169579) is a glycoside (CHEBI:24400)
IUPAC Name 
3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
24843605ChemSpider
LMPK12110570LIPID MAPS