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CHEBI:169094 - Apigenin 7-(6''-malonylneohesperidoside)

ChEBI IDCHEBI:169094
ChEBI NameApigenin 7-(6''-malonylneohesperidoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H32O17
Net Charge0
Average Mass664.569
Monoisotopic Mass664.16395
SMILESCC1O[C@@H](OC2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H32O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-8,11,19,23-32,37-41H,9-10H2,1H3,(H,34,35)/t11?,19?,23-,24+,25-,26-,27?,28?,29-,30+/m0/s1
InChIKeyFZDRRQITRWLLCV-FDUHKKDTSA-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)
Apigenin 7-(6''-malonylneohesperidoside) (CHEBI:169094) is a flavonoids (CHEBI:72544)
Apigenin 7-(6''-malonylneohesperidoside) (CHEBI:169094) is a glycoside (CHEBI:24400)
IUPAC Name 
3-[[(3S,4S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
LMPK12110386LIPID MAPS
24843440ChemSpider