CHEBI:169783 - 6-({5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

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ChEBI Name 6-({5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:169783
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H18O16S
Net Charge 0
Average Mass 558.420
Monoisotopic Mass 558.03156
InChI InChI=1S/C21H18O16S/c22-7-4-9(24)12-11(5-7)34-17(6-1-2-8(23)10(3-6)37-38(31,32)33)18(13(12)25)35-21-16(28)14(26)15(27)19(36-21)20(29)30/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)
InChIKey BHFKPZSIVFOJEX-UHFFFAOYSA-N
SMILES S(OC=1C=C(C=2OC=3C(C(=O)C2OC4OC(C(O)C(O)C4O)C(O)=O)=C(O)C=C(O)C3)C=CC1O)(O)(=O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 6-({5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169783) is a flavonoids (CHEBI:72544)
6-({5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169783) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
6-[5,7-dihydroxy-2-(4-hydroxy-3-sulooxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0128154 HMDB
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