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CHEBI:191737 - Pedaliin

ChEBI IDCHEBI:191737
ChEBI NamePedaliin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22O12
Net Charge0
Average Mass478.406
Monoisotopic Mass478.11113
SMILESCOc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1
InChIKeyWLDSVYQTJXGHOT-GSVZXUNASA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
bark (BTO:0001301) MetaboLights (MTBLS4572)
seed (BTO:0001226) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Pedaliin (CHEBI:191737) is a flavonoids (CHEBI:72544)
Pedaliin (CHEBI:191737) is a glycoside (CHEBI:24400)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Manual XrefsDatabases
10404835ChemSpider