CHEBI:67979 - Chikusetsusaponin-IVa butyl ester

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ChEBI Name Chikusetsusaponin-IVa butyl ester
ChEBI ID CHEBI:67979
Definition A natural product found in Panax japonicus var. major.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C46H74O14
Net Charge 0
Average Mass 851.07140
Monoisotopic Mass 850.50786
InChI InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1
InChIKey UMELIPOCPCVHGJ-GUQBEPFPSA-N
SMILES [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCC
Metabolite of Species Details
Panax japonicus var. major (NCBI:txid45211) Found in root (BTO:0001188). Ethanolic extract of dried and pulverized roots 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 Chikusetsusaponin-IVa butyl ester (CHEBI:67979) has role metabolite (CHEBI:25212)
Chikusetsusaponin-IVa butyl ester (CHEBI:67979) is a triterpenoid saponin (CHEBI:61778)
Synonym Source
1-O-{(3beta)-3-[(6-Butyl-beta-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}-beta-D-glucopyranose ChEBI
Citation Waiting for Citations Type Source
21417387 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:triterpenoid(CHEBI:36615); ISA:glucosiduronic acid(CHEBI:24302); ISA:disaccharide(CHEBI:36233); ISA:glycoside(CHEBI:24400); ISA:3-hydroxy carboxylic acid(CHEBI:61355); ISA:oxanes(CHEBI:46942); ISA:pyrans(CHEBI:26407); ISA:dicarboxylic acid(CHEBI:35692); ISA:secondary alcohol(CHEBI:35681); ISA:carboxylic ester(CHEBI:33308); ISA:polyol(CHEBI:26191); ISA:organonitrogen compound(CHEBI:35352); ISA:acetal(CHEBI:59769); ISA:primary alcohol(CHEBI:15734); ISA:carbonyl compound(CHEBI:36586);