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CHEBI:169825 - {11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid

ChEBI IDCHEBI:169825
ChEBI Name{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H10O10S
Net Charge0
Average Mass394.313
Monoisotopic Mass393.99947
SMILESO=C1CC(OS(=O)(=O)O)c2c1c(=O)oc1c3c(cc(O)c21)OC1OC=CC31
InChIInChI=1S/C16H10O10S/c17-6-3-8-10(5-1-2-23-16(5)24-8)14-11(6)13-9(26-27(20,21)22)4-7(18)12(13)15(19)25-14/h1-3,5,9,16-17H,4H2,(H,20,21,22)
InChIKeySXMWJHAPCPBNIP-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)
{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0?,?.0?,?.0??,??]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid (CHEBI:169825) is a furanocoumarin (CHEBI:24128)
IUPAC Name 
(11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl) hydrogen sulate
Manual XrefsDatabases
HMDB0126147HMDB