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CHEBI:168571 - {2-hydroxy-2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propoxy}sulfonic acid

Default Structure
ChEBI IDCHEBI:168571
ChEBI Name{2-hydroxy-2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propoxy}sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H22O8S
Net Charge0
Average Mass410.444
Monoisotopic Mass410.10354
SMILESC=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(O)COS(=O)(=O)O)C3
InChIInChI=1S/C19H22O8S/c1-5-18(2,3)13-7-11-6-12-8-16(19(4,21)10-25-28(22,23)24)26-14(12)9-15(11)27-17(13)20/h5-7,9,16,21H,1,8,10H2,2-4H3,(H,22,23,24)
InChIKeyPOWYPGLBZFHHFE-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)
{2-hydroxy-2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propoxy}sulfonic acid (CHEBI:168571) is a psoralens (CHEBI:26369)
IUPAC Name 
[2-hydroxy-2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrouro[3,2-g]chromen-2-yl]propyl] hydrogen sulate
Manual XrefsDatabases
74852822ChemSpider
HMDB0130312HMDB