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

ChEBI IDCHEBI:169460
ChEBI Name5-(3-methoxyphenyl)-4-(sulfooxy)pentanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H16O7S
Net Charge0
Average Mass304.320
Monoisotopic Mass304.06167
SMILESCOc1cccc(CC(CCC(=O)O)OS(=O)(=O)O)c1
InChIInChI=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)
InChIKeyTWGKGBBWKKAXMM-UHFFFAOYSA-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-(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
Manual XrefsDatabases
HMDB0127785HMDB
74852014ChemSpider