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

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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
ChEBI ID CHEBI:169454
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H30O9S
Net Charge 0
Average Mass 506.570
Monoisotopic Mass 506.16105
InChI InChI=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+
InChIKey PMLMKZXSOYYYRL-FZSIALSZSA-N
SMILES S(OC\C(=C\CC=1C=C(CC(O)C(=O)C=2C=C(CC=C(C)C)C(O)=CC2O)C=CC1O)\C)(O)(=O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing {[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