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CHEBI:70445 - 2''O-acetylpolygalacin D2

ChEBI IDCHEBI:70445
ChEBI Name2''O-acetylpolygalacin D2
Stars
DefinitionA natural product found in Platycodon grandiflorum.
Last Modified22 September 2014
DownloadsMolfile
FormulaC65H104O33
Net Charge0
Average Mass1413.514
Monoisotopic Mass1412.64599
SMILES[H][C@@]1(O[C@H]2[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]3[C@@H](O)C[C@]4(C)[C@@]5([H])CC=C6[C@]7([H])CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC[C@H](O)[C@H](O)[C@@]7([H])O[C@@H]7O[C@@H](C)[C@]([H])(O[C@@H]8OC[C@@H](O)[C@]([H])(O[C@@H]9OC[C@](O)(CO)[C@H]9O)[C@H]8O)[C@@H](O)[C@H]7OC(C)=O)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@@]4([H])[C@@]3(C)CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C65H104O33/c1-25-45(93-52-43(81)46(31(73)21-86-52)94-57-50(83)64(85,23-69)24-88-57)42(80)49(90-26(2)70)56(89-25)96-48-37(75)30(72)20-87-55(48)98-58(84)65-14-13-59(3,4)15-28(65)27-9-10-35-60(5)16-29(71)51(61(6,22-68)34(60)11-12-62(35,7)63(27,8)17-36(65)74)97-54-44(82)47(39(77)33(19-67)92-54)95-53-41(79)40(78)38(76)32(18-66)91-53/h9,25,28-57,66-69,71-83,85H,10-24H2,1-8H3/t25-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,60-,61+,62+,63+,64+,65+/m0/s1
InChIKeyGASXVTWMSSHPAL-NOLBUNRUSA-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)
2''O-acetylpolygalacin D2 (CHEBI:70445) has role metabolite (CHEBI:25212)
2''O-acetylpolygalacin D2 (CHEBI:70445) is a triterpenoid saponin (CHEBI:61778)
Citations