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CHEBI:168091 - 6-({2-[4-ethyl-3-(sulfooxy)phenyl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168091
ChEBI Name6-({2-[4-ethyl-3-(sulfooxy)phenyl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26O14S
Net Charge0
Average Mass558.514
Monoisotopic Mass558.10433
SMILESCCc1ccc(C2Oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3CC2O)cc1OS(=O)(=O)O
InChIInChI=1S/C23H26O14S/c1-2-9-3-4-10(5-15(9)37-38(31,32)33)20-14(25)8-12-13(24)6-11(7-16(12)35-20)34-23-19(28)17(26)18(27)21(36-23)22(29)30/h3-7,14,17-21,23-28H,2,8H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyMXORWHXRIHQVJY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
6-({2-[4-ethyl-3-(sulfooxy)phenyl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168091) is a flavonoids (CHEBI:72544)
6-({2-[4-ethyl-3-(sulfooxy)phenyl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168091) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[[2-(4-ethyl-3-sulooxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0127889HMDB