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CHEBI:169889 - 3,4,5-trihydroxy-6-[4-(3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}propyl)phenoxy]oxane-2-carboxylic acid

ChEBI IDCHEBI:169889
ChEBI Name3,4,5-trihydroxy-6-[4-(3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}propyl)phenoxy]oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H42O22
Net Charge0
Average Mass790.677
Monoisotopic Mass790.21677
SMILESO=C(CCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1)C1=C(O)C(C(O)C2OCC(O)C(O)C2O)=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C1=O
InChIInChI=1S/C33H42O22/c34-7-13-17(38)20(41)24(45)30(54-13)33(51)28(47)14(18(39)15(29(33)48)19(40)26-22(43)16(37)12(36)8-52-26)11(35)6-3-9-1-4-10(5-2-9)53-32-25(46)21(42)23(44)27(55-32)31(49)50/h1-2,4-5,12-13,16-17,19-27,30,32,34,36-46,48,51H,3,6-8H2,(H,49,50)
InChIKeyKJCNWSQVGAQEBT-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)
3,4,5-trihydroxy-6-[4-(3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}propyl)phenoxy]oxane-2-carboxylic acid (CHEBI:169889) is a glycoside (CHEBI:24400)
IUPAC Name 
3,4,5-trihydroxy-6-[4-[3-oxo-3-[2,4,5-trihydroxy-3-[hydroxy-(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,3-dien-1-yl]propyl]phenoxy]oxane-2-carboxylic acid