EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:197069 - Quercetin 3-galactoside-7-neohesperidoside

ChEBI IDCHEBI:197069
ChEBI NameQuercetin 3-galactoside-7-neohesperidoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H40O21
Net Charge0
Average Mass772.662
Monoisotopic Mass772.20621
SMILESCC1O[C@@H](OC2[C@H](Oc3cc(O)c4c(=O)c(O[C@@H]5OC(CO)[C@H](O)C(O)C5O)c(-c5ccc(O)c(O)c5)oc4c3)OC(CO)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)54-30-25(45)21(41)17(8-35)52-33(30)49-11-5-14(38)18-15(6-11)50-28(10-2-3-12(36)13(37)4-10)29(22(18)42)53-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9?,16?,17?,19-,20-,21+,23-,24?,25-,26?,27?,30?,31-,32-,33+/m0/s1
InChIKeyRDLKKCHYZFDJST-IBRLIKOXSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-galactoside-7-neohesperidoside (CHEBI:197069) is a flavonoids (CHEBI:72544)
Quercetin 3-galactoside-7-neohesperidoside (CHEBI:197069) is a glycoside (CHEBI:24400)
IUPAC Name 
7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Manual XrefsDatabases
LMPK12112064LIPID MAPS
24844791ChemSpider