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CHEBI:185595 - (6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

ChEBI IDCHEBI:185595
ChEBI Name(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-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)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2-6,13-14,16-21,23-25,27-31H,7-9H2,1H3/b5-3+
InChIKeyXMBZZLUIFFOAHR-HWKANZROSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CHEBI:185595) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0125608HMDB