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CHEBI:168752 - 4,5-dihydroxy-6-(hydroxymethyl)-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

ChEBI IDCHEBI:168752
ChEBI Name4,5-dihydroxy-6-(hydroxymethyl)-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O14
Net Charge0
Average Mass518.468
Monoisotopic Mass518.16356
SMILESCOc1cc(/C=C/C(=O)OC2C(OCC3OC(O)C(O)C(O)C3O)OC(CO)C(O)C2O)ccc1O
InChIInChI=1S/C22H30O14/c1-32-11-6-9(2-4-10(11)24)3-5-14(25)36-20-18(29)15(26)12(7-23)35-22(20)33-8-13-16(27)17(28)19(30)21(31)34-13/h2-6,12-13,15-24,26-31H,7-8H2,1H3/b5-3+
InChIKeyUJMDJSLNJNWYGD-HWKANZROSA-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)
4,5-dihydroxy-6-(hydroxymethyl)-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CHEBI:168752) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
[4,5-dihydroxy-6-(hydroxymethyl)-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate