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CHEBI:169494 - [4-({[2,3-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid

ChEBI IDCHEBI:169494
ChEBI Name[4-({[2,3-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H20O17S
Net Charge0
Average Mass564.430
Monoisotopic Mass564.04212
SMILESO=C(OC1C(CO)OC(O)C(O)C1OC(=O)c1cc(O)c(OS(=O)(=O)O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H20O17S/c21-5-12-16(35-18(28)6-1-8(22)13(26)9(23)2-6)17(14(27)20(30)34-12)36-19(29)7-3-10(24)15(11(25)4-7)37-38(31,32)33/h1-4,12,14,16-17,20-27,30H,5H2,(H,31,32,33)
InChIKeyLAWGOEOXWMUJAY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Application:
astringent  A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
ChEBI Ontology
Outgoing Relation(s)
[4-({[2,3-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid (CHEBI:169494) is a tannin (CHEBI:26848)
IUPAC Name 
[4-(3,5-dihydroxy-4-sulooxybenzoyl)oxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
HMDB0133144HMDB