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CHEBI:190914 - Spinacetin 3-(2''-feruloylgentiobioside)

Default Structure
ChEBI IDCHEBI:190914
ChEBI NameSpinacetin 3-(2''-feruloylgentiobioside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H42O21
Net Charge0
Average Mass846.744
Monoisotopic Mass846.22186
SMILESCOc1cc(/C=C/C(=O)OC2C(OCC3OC(Oc4c(-c5ccc(O)c(OC)c5)oc5cc(O)c(OC)c(O)c5c4=O)C(O)C(O)C3O)OC(CO)C(O)C2O)ccc1O
InChIInChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+
InChIKeyJPWBILVSQWPLAW-WEVVVXLNSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) root (BTO:0001188) MetaboLights (MTBLS4362)
ChEBI Ontology
Outgoing Relation(s)
Spinacetin 3-(2''-feruloylgentiobioside) (CHEBI:190914) is a flavonoids (CHEBI:72544)
Spinacetin 3-(2''-feruloylgentiobioside) (CHEBI:190914) is a glycoside (CHEBI:24400)
IUPAC Name 
[2-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0031424HMDB