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CHEBI:192959 - Quercetin 3-gentiobioside-7-glucuronide

ChEBI IDCHEBI:192959
ChEBI NameQuercetin 3-gentiobioside-7-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H38O23
Net Charge0
Average Mass802.644
Monoisotopic Mass802.18039
SMILESO=C(O)C1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@@H](O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H38O23/c34-6-14-17(38)20(41)24(45)31(53-14)50-7-15-18(39)21(42)25(46)33(54-15)55-28-19(40)16-12(37)4-9(51-32-26(47)22(43)23(44)29(56-32)30(48)49)5-13(16)52-27(28)8-1-2-10(35)11(36)3-8/h1-5,14-15,17-18,20-26,29,31-39,41-47H,6-7H2,(H,48,49)/t14?,15?,17-,18-,20+,21?,22+,23+,24?,25?,26?,29?,31-,32-,33+/m1/s1
InChIKeyLCFUXBSUDLBRRL-NXLJQCNDSA-N
Species of MetaboliteComponentSourceComments
Cryptomeria (ncbitaxon:3368) needle (BTO:0000917) MetaboLights (MTBLS3183) Strain: Cryptomeria fortunei Hooibrenk
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-gentiobioside-7-glucuronide (CHEBI:192959) is a flavonoids (CHEBI:72544)
Quercetin 3-gentiobioside-7-glucuronide (CHEBI:192959) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
LMPK12112122LIPID MAPS
24844848ChemSpider