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CHEBI:184512 - [1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropoxy]sulfonic acid

ChEBI IDCHEBI:184512
ChEBI Name[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropoxy]sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H14O9S
Net Charge0
Average Mass334.302
Monoisotopic Mass334.03585
SMILESCOc1c(C(CC=O)OS(=O)(=O)O)cc2c(c1OC)OCO2
InChIInChI=1S/C12H14O9S/c1-17-10-7(8(3-4-13)21-22(14,15)16)5-9-11(12(10)18-2)20-6-19-9/h4-5,8H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyYABJOGBGPONFRJ-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)
[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-3-oxopropoxy]sulfonic acid (CHEBI:184512) is a benzodioxoles (CHEBI:38298)
IUPAC Name 
[1-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
74852320ChemSpider
HMDB0128699HMDB