CHEBI:191988 - Foeniculoside III

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Foeniculoside III
ChEBI ID CHEBI:191988
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H52O19
Net Charge 0
Average Mass 1004.991
Monoisotopic Mass 1004.31028
InChI InChI=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
InChIKey VAKPECSFQPSYGO-DMVHCIHPSA-N
SMILES O1[C@H]([C@@H](C2=C([C@@]3([C@H](OC=4C3=C(C=C(O)C4)/C=C/C5=CC=C(O)C=C5)C6=CC=C(O)C=C6)[H])C=C(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C=C12)C=8C=C(O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)C=C(O)C8)C%10=CC=C(O)C=C%10
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing 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