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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 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 ID CHEBI:184998
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H16O17S
Net Charge 0
Average Mass 548.380
Monoisotopic Mass 548.01082
InChI InChI=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)
InChIKey QKERDQCRFXIPME-UHFFFAOYSA-N
SMILES S(OC1=C2C=3C(CC(=O)C3OC(=O)C2=CC(O)=C1OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=O)(O)(=O)=O
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
HMDB0133723 HMDB
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