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CHEBI:168962 - 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium

ChEBI IDCHEBI:168962
ChEBI Name2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H19O12
Net Charge+1
Average Mass463.371
Monoisotopic Mass463.08710
SMILESO=C(O)C1OC(Oc2cc(-c3[o+]c4cc(O)cc(O)c4cc3O)ccc2O)C(O)C(O)C1O
InChIInChI=1S/C21H18O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21,26-28H,(H4-,22,23,24,25,29,30)/p+1
InChIKeyORAFILWCJWXTDM-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium (CHEBI:168962) is a flavonoids (CHEBI:72544)
2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1?-chromen-1-ylium (CHEBI:168962) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxychromenylium-2-yl)phenoxy]oxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0125142HMDB