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CHEBI:169548 - 3-(3,4-dimethoxyphenyl)-N-{2-[3-methoxy-4-(sulfooxy)phenyl]ethyl}propanimidic acid

ChEBI IDCHEBI:169548
ChEBI Name3-(3,4-dimethoxyphenyl)-N-{2-[3-methoxy-4-(sulfooxy)phenyl]ethyl}propanimidic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H25NO8S
Net Charge0
Average Mass439.486
Monoisotopic Mass439.13009
SMILESCOc1ccc(CCC(=O)NCCc2ccc(OS(=O)(=O)O)c(OC)c2)cc1OC
InChIInChI=1S/C20H25NO8S/c1-26-16-7-4-14(12-18(16)27-2)6-9-20(22)21-11-10-15-5-8-17(19(13-15)28-3)29-30(23,24)25/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyAPTHYSRHTYKTBZ-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)
3-(3,4-dimethoxyphenyl)-N-{2-[3-methoxy-4-(sulfooxy)phenyl]ethyl}propanimidic acid (CHEBI:169548) is a aryl sulfate (CHEBI:37919)
IUPAC Name 
[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-2-methoxyphenyl] hydrogen sulate
Manual XrefsDatabases
74853872ChemSpider
HMDB0135512HMDB