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CHEBI:197223 - Quercetin 3-glucuronide-7-rutinoside

ChEBI IDCHEBI:197223
ChEBI NameQuercetin 3-glucuronide-7-rutinoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H38O22
Net Charge0
Average Mass786.645
Monoisotopic Mass786.18547
SMILESC[C@@H]1O[C@@H](OCC2O[C@@H](Oc3cc(O)c4c(=O)c(O[C@@H]5OC(C(=O)O)[C@@H](O)C(O)C5O)c(-c5ccc(O)c(O)c5)oc4c3)C(O)[C@@H](O)[C@@H]2O)C(O)C(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)32(53-15)51-10-5-13(36)16-14(6-10)52-27(9-2-3-11(34)12(35)4-9)28(19(16)39)54-33-26(46)22(42)23(43)29(55-33)30(47)48/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
InChIKeyKEMVXZFKRXUWEW-YXBFVRRBSA-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-glucuronide-7-rutinoside (CHEBI:197223) is a flavonoids (CHEBI:72544)
Quercetin 3-glucuronide-7-rutinoside (CHEBI:197223) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
24844930ChemSpider
LMPK12112210LIPID MAPS