CHEBI:168369 - 6-{4-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 6-{4-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:168369
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H28O16
Net Charge 0
Average Mass 620.516
Monoisotopic Mass 620.13773
InChI InChI=1S/C28H28O16/c1-8-18(31)20(33)22(35)25(41-8)17-11(30)7-15-16(19(17)32)10(29)6-13(42-15)9-3-4-12(14(5-9)40-2)43-28-24(37)21(34)23(36)26(44-28)27(38)39/h3-8,20-26,28,30,32-37H,1-2H3,(H,38,39)
InChIKey LLOKLVWFMIXVFX-UHFFFAOYSA-N
SMILES O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=3OC4=C(C(O)=C(C5OC(C(=O)C(O)C5O)C)C(O)=C4)C(=O)C3)C=C2)C(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-{4-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168369) is a β-D-glucosiduronic acid (CHEBI:15341)
6-{4-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168369) is a flavonoids (CHEBI:72544)
IUPAC Name
6-[4-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0127333 HMDB
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