EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:184839 - Kaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside)

ChEBI IDCHEBI:184839
ChEBI NameKaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H42O20
Net Charge0
Average Mass770.690
Monoisotopic Mass770.22694
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)[C@@H](O)[C@H](O)C2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1
InChIInChI=1S/C34H42O20/c1-11-20(38)24(42)27(45)32(49-11)48-10-18-22(40)26(44)31(54-33-28(46)25(43)21(39)17(9-35)51-33)34(52-18)53-30-23(41)19-15(37)7-13(36)8-16(19)50-29(30)12-3-5-14(47-2)6-4-12/h3-8,11,17-18,20-22,24-28,31-40,42-46H,9-10H2,1-2H3/t11?,17?,18?,20-,21+,22+,24?,25-,26-,27-,28?,31?,32+,33-,34-/m0/s1
InChIKeyDYZZIAIGKSRPMS-DWILFNJGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Kaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside) (CHEBI:184839) is a flavonoids (CHEBI:72544)
Kaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside) (CHEBI:184839) is a glycoside (CHEBI:24400)
IUPAC Name 
3-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Manual XrefsDatabases
24843597ChemSpider
LMPK12110559LIPID MAPS