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CHEBI:168127 - {5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}oxidanesulfonic acid

Default Structure
ChEBI IDCHEBI:168127
ChEBI Name{5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H14O11S
Net Charge0
Average Mass426.355
Monoisotopic Mass426.02568
SMILESCOc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C(O2)OC(O)C1OS(=O)(=O)O
InChIInChI=1S/C17H14O11S/c1-24-7-4-8-11(12-14(28-29(21,22)23)16(20)27-17(12)25-8)13-10(7)5-2-3-6(18)9(5)15(19)26-13/h4,12,14,16-17,20H,2-3H2,1H3,(H,21,22,23)
InChIKeyFRGHFPWJNXDYEI-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)
{5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}oxidanesulfonic acid (CHEBI:168127) is a coumarins (CHEBI:23403)
IUPAC Name 
(5-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-4-yl) hydrogen sulate
Manual XrefsDatabases
HMDB0126048HMDB