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CHEBI:191988 - Foeniculoside III

ChEBI IDCHEBI:191988
ChEBI NameFoeniculoside III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H52O19
Net Charge0
Average Mass1004.991
Monoisotopic Mass1004.31028
SMILES[H][C@]1(c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2[C@@H](c2cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)[C@H](c2ccc(O)cc2)O3)c2c(/C=C/c3ccc(O)cc3)cc(O)cc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(16-32(60)18-34)42-43-36(20-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(43)71-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)15-33(61)19-37(41)70-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1+/t39-,40-,42-,44+,45-,46-,47+,48+,49-,50-,51+,52-,53-,54-/m1/s1
InChIKeyVAKPECSFQPSYGO-DMVHCIHPSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
Foeniculoside III (CHEBI:191988) is a benzofurans (CHEBI:35259)
IUPAC Name 
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2R,3R)-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzouran-3-yl]-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzouran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol