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CHEBI:70438 - 2''O-acetylplatycodin D

ChEBI IDCHEBI:70438
ChEBI Name2''O-acetylplatycodin D
Stars
DefinitionA natural product found in Platycodon grandiflorum.
Last Modified22 September 2014
DownloadsMolfile
FormulaC59H94O29
Net Charge0
Average Mass1267.372
Monoisotopic Mass1266.58808
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@H]6O[C@]6([H])O[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](O)[C@H]6OC(C)=O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@@]3([H])C2(CO)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/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+,58+,59+/m0/s1
InChIKeyCNHZRRBWLMSLDX-WNHLAMKZSA-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-acetylplatycodin D (CHEBI:70438) has role metabolite (CHEBI:25212)
2''O-acetylplatycodin D (CHEBI:70438) is a triterpenoid saponin (CHEBI:61778)
Manual XrefsDatabases
26377615ChemSpider
C17443KEGG COMPOUND
Citations