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CHEBI:168637 - 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside

ChEBI IDCHEBI:168637
ChEBI Name3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O11
Net Charge0
Average Mass548.585
Monoisotopic Mass548.22576
SMILESCOc1cc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c(CC=C(C)C)c2c1[C@H](OC)[C@H](O)[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C28H36O11/c1-13(2)5-10-16-17(37-28-23(33)22(32)21(31)19(12-29)38-28)11-18(35-3)20-26(16)39-25(24(34)27(20)36-4)14-6-8-15(30)9-7-14/h5-9,11,19,21-25,27-34H,10,12H2,1-4H3/t19?,21-,22+,23?,24-,25-,27+,28-/m1/s1
InChIKeyXNNDZBMILDKUOB-XYZYWUDSSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside (CHEBI:168637) is a flavonoids (CHEBI:72544)
3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside (CHEBI:168637) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,4S,5S)-2-[[(2R,3S,4S)-3-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
LMPK12020215LIPID MAPS
24842628ChemSpider