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CHEBI:168615 - {11-methoxy-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:168615
ChEBI Name{11-methoxy-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
FormulaC17H12O10S
Net Charge0
Average Mass408.340
Monoisotopic Mass408.01512
SMILESCOc1cc2c(c3oc(=O)c4c(c13)C(OS(=O)(=O)O)CC4=O)C1C=COC1O2
InChIInChI=1S/C17H12O10S/c1-23-8-5-9-11(6-2-3-24-17(6)25-9)15-14(8)13-10(27-28(20,21)22)4-7(18)12(13)16(19)26-15/h2-3,5-6,10,17H,4H2,1H3,(H,20,21,22)
InChIKeyUSJASOCUMIKWCR-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-methoxy-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:168615) is a coumarins (CHEBI:23403)
IUPAC Name 
(11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaen-14-yl) hydrogen sulate
Manual XrefsDatabases
HMDB0131198HMDB