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CHEBI:136621 - Quercetin 3-O-glucosylrutinoside

ChEBI IDCHEBI:136621
ChEBI NameQuercetin 3-O-glucosylrutinoside
Stars
Last Modified22 March 2017
SubmitterKeeva
DownloadsMolfile
FormulaC33H40O21
Net Charge0
Average Mass772.662
Monoisotopic Mass772.20621
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H40O21/c1-9-28(53-32-25(45)22(42)19(39)16(7-34)51-32)24(44)27(47)31(49-9)48-8-17-20(40)23(43)26(46)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-29(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19+,20+,22-,23-,24-,25+,26+,27+,28-,31+,32-,33-/m0/s1
InChIKeyMQXXKEBHYDWCDM-UIGCYNSSSA-N
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-O-glucosylrutinoside (CHEBI:136621) is a flavonoids (CHEBI:72544)
Quercetin 3-O-glucosylrutinoside (CHEBI:136621) is a glycoside (CHEBI:24400)
IUPAC Name 
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Manual XrefsDatabases
HMDB0041771HMDB