EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168616 - (+)-7-epi-Syringaresinol 4'-glucoside

ChEBI IDCHEBI:168616
ChEBI Name(+)-7-epi-Syringaresinol 4'-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O13
Net Charge0
Average Mass580.583
Monoisotopic Mass580.21559
SMILESCOc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O
InChIInChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3
InChIKeyWEKCEGQSIIQPAQ-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)
(+)-7-epi-Syringaresinol 4'-glucoside (CHEBI:168616) is a glycoside (CHEBI:24400)
(+)-7-epi-Syringaresinol 4'-glucoside (CHEBI:168616) is a lignan (CHEBI:25036)
IUPAC Name 
2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
HMDB0038261HMDB
3684769ChemSpider