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CHEBI:191906 - Quercetin 3-rutinoside-7-glucuronide

ChEBI IDCHEBI:191906
ChEBI NameQuercetin 3-rutinoside-7-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H38O22
Net Charge0
Average Mass786.645
Monoisotopic Mass786.18547
SMILESCC1O[C@@H](OCC2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O)C5O)cc(O)c4c3=O)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H38O22/c1-8-17(37)20(40)24(44)31(50-8)49-7-15-18(38)21(41)25(45)33(53-15)54-28-19(39)16-13(36)5-10(51-32-26(46)22(42)23(43)29(55-32)30(47)48)6-14(16)52-27(28)9-2-3-11(34)12(35)4-9/h2-6,8,15,17-18,20-26,29,31-38,40-46H,7H2,1H3,(H,47,48)/t8?,15?,17-,18+,20-,21?,22-,23-,24?,25?,26?,29?,31+,32+,33-/m0/s1
InChIKeyNYEMNXLOIMNTDU-JKWCKJILSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) blood serum (BTO:0000133) MetaboLights (MTBLS4638)
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-rutinoside-7-glucuronide (CHEBI:191906) is a flavonoids (CHEBI:72544)
Quercetin 3-rutinoside-7-glucuronide (CHEBI:191906) 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,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
24844854ChemSpider
LMPK12112128LIPID MAPS