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CHEBI:67979 - Chikusetsusaponin-IVa butyl ester

ChEBI IDCHEBI:67979
ChEBI NameChikusetsusaponin-IVa butyl ester
Stars
DefinitionA natural product found in Panax japonicus var. major.
Last Modified22 September 2014
DownloadsMolfile
FormulaC46H74O14
Net Charge0
Average Mass851.084
Monoisotopic Mass850.50786
SMILES[H][C@@]1(O[C@H]2CC[C@]3(C)[C@@]4([H])CC=C5[C@]6([H])CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@@]3([H])C2(C)C)O[C@H](C(=O)OCCCC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=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
InChIKeyUMELIPOCPCVHGJ-GUQBEPFPSA-N
Species of MetaboliteComponentSourceComments
Panax japonicus var. major (ncbitaxon:45211) root (BTO:0001188) PubMed (21417387) Ethanolic extract of dried and pulverized roots
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)
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-glucopyranoseChEBI
Citations