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CHEBI:169022 - 3-(3-Methylbutyl)tricetin 5-neohesperidoside

Default Structure
ChEBI IDCHEBI:169022
ChEBI Name3-(3-Methylbutyl)tricetin 5-neohesperidoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H40O16
Net Charge0
Average Mass680.656
Monoisotopic Mass680.23164
SMILESCC(C)CCc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)c2c1=O
InChIInChI=1S/C32H40O16/c1-11(2)4-5-15-23(38)21-18(45-29(15)13-6-16(35)24(39)17(36)7-13)8-14(34)9-19(21)46-32-30(27(42)25(40)20(10-33)47-32)48-31-28(43)26(41)22(37)12(3)44-31/h6-9,11-12,20,22,25-28,30-37,39-43H,4-5,10H2,1-3H3/t12?,20?,22-,25+,26-,27-,28?,30?,31-,32+/m0/s1
InChIKeyZNGICWZSXCCSHV-AZWAJALJSA-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)
3-(3-Methylbutyl)tricetin 5-neohesperidoside (CHEBI:169022) is a flavonoids (CHEBI:72544)
3-(3-Methylbutyl)tricetin 5-neohesperidoside (CHEBI:169022) is a glycoside (CHEBI:24400)
IUPAC Name 
5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3-(3-methylbutyl)-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Manual XrefsDatabases
24843854ChemSpider
LMPK12110838LIPID MAPS