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CHEBI:192022 - Perillanin

ChEBI IDCHEBI:192022
ChEBI NamePerillanin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H37O18
Net Charge+1
Average Mass757.674
Monoisotopic Mass757.19744
SMILESO=C(/C=C/c1ccc(O)cc1)OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25?,26?,28-,29-,30+,31?,32?,33?,35-,36-/m1/s1
InChIKeyYPXWWSJGANMFFQ-SUEAWXRRSA-O
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
Perillanin (CHEBI:192022) is a flavonoid (CHEBI:47916)
Perillanin (CHEBI:192022) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24842204ChemSpider
LMPK12010157LIPID MAPS