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CHEBI:190759 - {1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propoxy}sulfonic acid

ChEBI IDCHEBI:190759
ChEBI Name{1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propoxy}sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H20O9S
Net Charge0
Average Mass400.405
Monoisotopic Mass400.08280
SMILESCCC(OS(=O)(=O)O)c1cc(=O)oc2c3c(cc(O)c12)OC(C(C)(C)O)C3
InChIInChI=1S/C17H20O9S/c1-4-11(26-27(21,22)23)8-6-14(19)25-16-9-5-13(17(2,3)20)24-12(9)7-10(18)15(8)16/h6-7,11,13,18,20H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyMABCBWFVVOJMNL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
ChEBI Ontology
Outgoing Relation(s)
{1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propoxy}sulfonic acid (CHEBI:190759) is a furanocoumarin (CHEBI:24128)
IUPAC Name 
1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-4-yl]propyl hydrogen sulate
Manual XrefsDatabases
HMDB0130139HMDB
74852766ChemSpider