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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

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

ChEBI ID	CHEBI:168821

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C13H16O6S

Net Charge

Average Mass

300.330

Monoisotopic Mass

300.06676

InChI

InChI=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+

InChIKey

NKFVIZXJXWXONC-VMPITWQZSA-N

SMILES

S(OCC(C)C(=O)/C=C/C1=CC=C(OC)C=C1)(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	{[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