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CHEBI:169289 - Madreselvin B

ChEBI IDCHEBI:169289
ChEBI NameMadreselvin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H36O20
Net Charge0
Average Mass788.664
Monoisotopic Mass788.17999
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCC1O[C@@H](OCC2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H36O20/c37-15-9-20(42)25-21(10-15)53-33(14-3-5-17(39)19(41)8-14)34(28(25)46)56-36-32(50)30(48)27(45)23(55-36)12-52-35-31(49)29(47)26(44)22(54-35)11-51-24(43)6-2-13-1-4-16(38)18(40)7-13/h1-10,22-23,26-27,29-32,35-42,44-45,47-50H,11-12H2/b6-2+/t22?,23?,26-,27-,29+,30+,31?,32?,35-,36+/m1/s1
InChIKeyGJXFXMKPVHRYNV-PCJTWMRYSA-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)
Madreselvin B (CHEBI:169289) is a flavonoids (CHEBI:72544)
Madreselvin B (CHEBI:169289) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,4S,6R)-6-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
LMPK12110574LIPID MAPS
24843609ChemSpider