CHEBI:169201 - {2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid

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ChEBI Name {2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid
ChEBI ID CHEBI:169201
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H20O13S
Net Charge 0
Average Mass 524.450
Monoisotopic Mass 524.06246
InChI InChI=1S/C22H20O13S/c1-8-18(26)20(28)22(35-36(29,30)31)21(33-8)17-12(25)7-15-16(19(17)27)11(24)6-13(34-15)9-3-4-10(23)14(5-9)32-2/h3-8,20-23,25,27-28H,1-2H3,(H,29,30,31)
InChIKey PTYYTRCNRAWUSQ-UHFFFAOYSA-N
SMILES S(OC1C(OC(C(=O)C1O)C)C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C2O)(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 {2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid (CHEBI:169201) is a C-glycosyl compound (CHEBI:20857)
{2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid (CHEBI:169201) is a flavonoids (CHEBI:72544)
IUPAC Name
[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl] hydrogen sulate
Manual Xref Database
HMDB0127334 HMDB
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