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CHEBI:70435 - Platyconic acid A

ChEBI IDCHEBI:70435
ChEBI NamePlatyconic acid A
Stars
DefinitionA natural product found in Platycodon grandiflorum.
Last Modified22 September 2014
DownloadsMolfile
FormulaC57H90O29
Net Charge0
Average Mass1239.318
Monoisotopic Mass1238.55678
SMILES[H][C@@]1(O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)[C@]6([H])CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)O[C@@H](C)[C@H](O[C@]2([H])OC[C@@H](O)[C@H](O[C@]3([H])OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C57H90O29/c1-22-39(82-44-38(71)40(27(63)18-77-44)83-48-42(72)55(76,19-59)21-79-48)35(68)37(70)45(80-22)84-41-32(65)26(62)17-78-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(61)43(85-46-36(69)34(67)33(66)28(16-58)81-46)57(20-60,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,52+,53+,54+,55+,56+,57+/m0/s1
InChIKeyMMBAMPXMNQQFQO-JQIGHYGPSA-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)
Platyconic acid A (CHEBI:70435) has role metabolite (CHEBI:25212)
Platyconic acid A (CHEBI:70435) is a triterpenoid saponin (CHEBI:61778)
Citations