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CHEBI:70441 - 3''O-acetylpolygalacin D

ChEBI IDCHEBI:70441
ChEBI Name3''O-acetylpolygalacin D
Stars
DefinitionA natural product found in Platycodon grandiflorum.
Last Modified22 September 2014
DownloadsMolfile
FormulaC59H94O28
Net Charge0
Average Mass1251.373
Monoisotopic Mass1250.59316
SMILES[H][C@@]1(O[C@H]2[C@@H](O)C[C@]3(C)[C@@]4([H])CC=C5[C@]6([H])CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@@]6([H])O[C@@H]6O[C@@H](C)[C@]([H])(O[C@@H]7OC[C@@H](O)[C@]([H])(O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@@H](OC(C)=O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@@]3([H])[C@@]2(C)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C59H94O28/c1-24-41(83-47-39(72)42(30(66)20-77-47)84-51-45(74)58(76,22-62)23-79-51)43(81-25(2)63)40(73)49(80-24)85-44-35(68)29(65)19-78-50(44)87-52(75)59-14-13-53(3,4)15-27(59)26-9-10-33-54(5)16-28(64)46(86-48-38(71)37(70)36(69)31(18-60)82-48)55(6,21-61)32(54)11-12-56(33,7)57(26,8)17-34(59)67/h9,24,27-51,60-62,64-74,76H,10-23H2,1-8H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,54-,55+,56+,57+,58+,59+/m0/s1
InChIKeyPVYHFAATIMELDB-WGMQSPGRSA-N
Species of MetaboliteComponentSourceComments
Platycodon grandiflorum (ncbitaxon:94286) root (BTO:0001188) PubMed (20939516) Dried roots were extracted with MeOH by percolation
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
3''O-acetylpolygalacin D (CHEBI:70441) has role metabolite (CHEBI:25212)
3''O-acetylpolygalacin D (CHEBI:70441) is a triterpenoid saponin (CHEBI:61778)
Citations