CHEBI:70444 - 3''O-acetylpolygalacin D2

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ChEBI Name 3''O-acetylpolygalacin D2
ChEBI ID CHEBI:70444
Definition A natural product found in Platycodon grandiflorum.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C65H104O33
Net Charge 0
Average Mass 1413.50150
Monoisotopic Mass 1412.64599
InChI InChI=1S/C65H104O33/c1-25-45(93-52-42(80)46(31(73)21-86-52)94-57-50(83)64(85,23-69)24-88-57)48(90-26(2)70)44(82)54(89-25)96-49-37(75)30(72)20-87-56(49)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)97-55-43(81)47(39(77)33(19-67)92-55)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
InChIKey QIHODHJJXXXEHU-NJPKDRQOSA-N
SMILES [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](OC(C)=O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O
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 3''O-acetylpolygalacin D2 (CHEBI:70444) has role metabolite (CHEBI:25212)
3''O-acetylpolygalacin D2 (CHEBI:70444) is a triterpenoid saponin (CHEBI:61778)
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);