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CHEBI:186201 - N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-methoxy-3-(sulfooxy)phenyl]propanimidic acid

ChEBI IDCHEBI:186201
ChEBI NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-methoxy-3-(sulfooxy)phenyl]propanimidic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H25NO8S
Net Charge0
Average Mass439.486
Monoisotopic Mass439.13009
SMILESCOc1ccc(CCNC(=O)CCc2ccc(OC)c(OS(=O)(=O)O)c2)cc1OC
InChIInChI=1S/C20H25NO8S/c1-26-16-7-5-15(12-18(16)28-3)10-11-21-20(22)9-6-14-4-8-17(27-2)19(13-14)29-30(23,24)25/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyUAONWMUTJOMGEY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-methoxy-3-(sulfooxy)phenyl]propanimidic acid (CHEBI:186201) is a aryl sulfate (CHEBI:37919)
IUPAC Name 
[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-2-methoxyphenyl] hydrogen sulate
Manual XrefsDatabases
74853871ChemSpider
HMDB0135510HMDB