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CHEBI:186358 - Quercetin 3-(2''-galoylrutinoside)

ChEBI IDCHEBI:186358
ChEBI NameQuercetin 3-(2''-galoylrutinoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H34O20
Net Charge0
Average Mass762.626
Monoisotopic Mass762.16434
SMILESCC1O[C@@H](OCC2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C34H34O20/c1-10-22(41)26(45)28(47)33(50-10)49-9-20-24(43)27(46)31(53-32(48)12-5-17(39)23(42)18(40)6-12)34(52-20)54-30-25(44)21-16(38)7-13(35)8-19(21)51-29(30)11-2-3-14(36)15(37)4-11/h2-8,10,20,22,24,26-28,31,33-43,45-47H,9H2,1H3/t10?,20?,22-,24+,26?,27-,28-,31?,33+,34-/m0/s1
InChIKeyWNNLVRNEJVFNSP-PTBNLAQTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-(2''-galoylrutinoside) (CHEBI:186358) is a flavonoids (CHEBI:72544)
Quercetin 3-(2''-galoylrutinoside) (CHEBI:186358) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
LMPK12110569LIPID MAPS
24843604ChemSpider