5-(3-methoxyphenyl)-4-(sulfooxy)pentanoic acid (CHEBI:169460)

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

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-(3-methoxyphenyl)-4-(sulfooxy)pentanoic acid

ChEBI ID	CHEBI:169460

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C12H16O7S

Net Charge

Average Mass

304.310

Monoisotopic Mass

304.06167

InChI

InChI=1S/C12H16O7S/c1-18-10-4-2-3-9(7-10)8-11(5-6-12(13)14)19-20(15,16)17/h2-4,7,11H,5-6,8H2,1H3,(H,13,14)(H,15,16,17)

InChIKey

TWGKGBBWKKAXMM-UHFFFAOYSA-N

SMILES

S(OC(CC1=CC(OC)=CC=C1)CCC(O)=O)(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-(3-methoxyphenyl)-4-(sulfooxy)pentanoic acid (CHEBI:169460) is a alkyl sulfate (CHEBI:29281) 5-(3-methoxyphenyl)-4-(sulfooxy)pentanoic acid (CHEBI:169460) is a fatty acid derivative (CHEBI:61697)

IUPAC Name

5-(3-methoxyphenyl)-4-sulooxypentanoic acid