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CHEBI:169395 - 6-({4,5-dihydroxy-2-[hydroxy({2,3,4-trihydroxy-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169395
ChEBI Name6-({4,5-dihydroxy-2-[hydroxy({2,3,4-trihydroxy-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O20
Net Charge0
Average Mass642.516
Monoisotopic Mass642.16434
SMILESO=C(O)C1OC(OC2C(O)C(O)COC2C(O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C=C2O)C(O)C(O)C1O
InChIInChI=1S/C24H34O20/c25-2-6-10(30)12(32)15(35)21(42-6)24(40)7(28)1-4(26)8(20(24)37)11(31)17-18(9(29)5(27)3-41-17)43-23-16(36)13(33)14(34)19(44-23)22(38)39/h1,5-6,9-19,21,23,25-27,29-37,40H,2-3H2,(H,38,39)
InChIKeyCNLRHVXLBNRXDE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
6-({4,5-dihydroxy-2-[hydroxy({2,3,4-trihydroxy-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169395) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
6-[4,5-dihydroxy-2-[hydroxy-[2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid