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CHEBI:184998 - 6-{[1-carboxy-7-hydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:184998
ChEBI Name6-{[1-carboxy-7-hydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H16O17S
Net Charge0
Average Mass548.387
Monoisotopic Mass548.01082
SMILESO=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c(OS(=O)(=O)O)c21
InChIInChI=1S/C19H16O17S/c20-5-1-3(16(25)26)7-8-4(18(29)33-12(5)7)2-6(21)13(14(8)36-37(30,31)32)34-19-11(24)9(22)10(23)15(35-19)17(27)28/h2-3,9-11,15,19,21-24H,1H2,(H,25,26)(H,27,28)(H,30,31,32)
InChIKeyQKERDQCRFXIPME-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
6-{[1-carboxy-7-hydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:184998) is a glycoside (CHEBI:24400)
IUPAC Name 
8-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-7-hydroxy-3,5-dioxo-9-sulooxy-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid
Manual XrefsDatabases
HMDB0133723HMDB