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CHEBI:169454 - {[4-(5-{3-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-oxopropyl}-2-hydroxyphenyl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid

ChEBI IDCHEBI:169454
ChEBI Name{[4-(5-{3-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-oxopropyl}-2-hydroxyphenyl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H30O9S
Net Charge0
Average Mass506.573
Monoisotopic Mass506.16105
SMILESCC(C)=CCc1cc(C(=O)C(O)Cc2ccc(O)c(C/C=C(\C)COS(=O)(=O)O)c2)c(O)cc1O
InChIInChI=1S/C25H30O9S/c1-15(2)4-7-19-12-20(23(28)13-22(19)27)25(30)24(29)11-17-6-9-21(26)18(10-17)8-5-16(3)14-34-35(31,32)33/h4-6,9-10,12-13,24,26-29H,7-8,11,14H2,1-3H3,(H,31,32,33)/b16-5+
InChIKeyPMLMKZXSOYYYRL-FZSIALSZSA-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)
{[4-(5-{3-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-oxopropyl}-2-hydroxyphenyl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid (CHEBI:169454) is a chalcones (CHEBI:23086)
IUPAC Name 
[(E)-4-[5-[3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-oxopropyl]-2-hydroxyphenyl]-2-methylbut-2-enyl] hydrogen sulate