CHEBI:70451 - polygalacin D3

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name polygalacin D3
ChEBI ID CHEBI:70451
Definition A natural product found in Platycodon grandiflorum.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C63H102O32
Net Charge 0
Average Mass 1371.46480
Monoisotopic Mass 1370.63542
InChI InChI=1S/C63H102O32/c1-24-45(91-51-44(80)46(29(69)19-84-51)92-55-48(81)62(83,22-66)23-87-55)40(76)43(79)52(88-24)93-47-35(71)28(68)18-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(67)49(59(5,21-65)32(58)10-11-60(33,6)61(25,7)16-34(63)70)94-53-42(78)39(75)37(73)31(90-53)20-86-50-41(77)38(74)36(72)30(17-64)89-50/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,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-,52-,53-,54-,55-,58-,59-,60+,61+,62+,63+/m0/s1
InChIKey XSAOFMYGGAPKOT-MATWVVGWSA-N
SMILES [H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O
Metabolite of Species Details
Platycodon grandiflorum (NCBI:txid94286) Found in root (BTO:0001188). Dried roots were extracted with MeOH by percolation See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing polygalacin D3 (CHEBI:70451) has role metabolite (CHEBI:25212)
polygalacin D3 (CHEBI:70451) is a triterpenoid saponin (CHEBI:61778)
Synonym Source
platycoside G3 ChEBI
Manual Xref Database
9380707 ChemSpider
View more database links
Citation Waiting for Citations Type Source
20939516 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:triterpenoid(CHEBI:36615); ISA:oligosaccharide(CHEBI:50699); ISA:12alpha-hydroxy steroid(CHEBI:36846); ISA:O-acyl carbohydrate(CHEBI:52782); ISA:fatty acid derivative(CHEBI:61697); ISA:glycoside(CHEBI:24400); ISA:3-hydroxy carboxylic acid(CHEBI:61355); ISA:oxanes(CHEBI:46942); ISA:tertiary alcohol(CHEBI:26878); ISA:oxolanes(CHEBI:26912); ISA:secondary alcohol(CHEBI:35681); ISA:organic hydroxy compound(CHEBI:33822); ISA:carboxylic ester(CHEBI:33308); ISA:polyol(CHEBI:26191); ISA:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352); ISA:acetal(CHEBI:59769); ISA:primary alcohol(CHEBI:15734); ISA:carbonyl compound(CHEBI:36586);