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CHEBI:168786 - 3,4,5-trihydroxy-6-{2-hydroxy-4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

ChEBI IDCHEBI:168786
ChEBI Name3,4,5-trihydroxy-6-{2-hydroxy-4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H26O15
Net Charge0
Average Mass518.424
Monoisotopic Mass518.12717
SMILESO=C(/C=C/c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(O)c1)OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C21H26O15/c22-8-5-7(2-4-11(23)33-6-10-12(24)13(25)16(28)20(32)34-10)1-3-9(8)35-21-17(29)14(26)15(27)18(36-21)19(30)31/h1-5,10,12-18,20-22,24-29,32H,6H2,(H,30,31)/b4-2+
InChIKeyKUNCSRGATPJNKF-DUXPYHPUSA-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)
3,4,5-trihydroxy-6-{2-hydroxy-4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid (CHEBI:168786) is a glycoside (CHEBI:24400)
IUPAC Name 
3,4,5-trihydroxy-6-[2-hydroxy-4-[(E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-enyl]phenoxy]oxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0125184HMDB