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CHEBI:168821 - {[5-(4-methoxyphenyl)-2-methyl-3-oxopent-4-en-1-yl]oxy}sulfonic acid

ChEBI IDCHEBI:168821
ChEBI Name{[5-(4-methoxyphenyl)-2-methyl-3-oxopent-4-en-1-yl]oxy}sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H16O6S
Net Charge0
Average Mass300.332
Monoisotopic Mass300.06676
SMILESCOc1ccc(/C=C/C(=O)C(C)COS(=O)(=O)O)cc1
InChIInChI=1S/C13H16O6S/c1-10(9-19-20(15,16)17)13(14)8-5-11-3-6-12(18-2)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16,17)/b8-5+
InChIKeyNKFVIZXJXWXONC-VMPITWQZSA-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)
{[5-(4-methoxyphenyl)-2-methyl-3-oxopent-4-en-1-yl]oxy}sulfonic acid (CHEBI:168821) is a methoxybenzenes (CHEBI:51683)
IUPAC Name 
[(E)-5-(4-methoxyphenyl)-2-methyl-3-oxopent-4-enyl] hydrogen sulate
Manual XrefsDatabases
74853063ChemSpider