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CHEBI:132640 - yunaconitine

ChEBI IDCHEBI:132640
ChEBI Nameyunaconitine
Stars
DefinitionA diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species.
Last Modified13 December 2016
Submitterliuqingping
DownloadsMolfile
FormulaC35H49NO11
Net Charge0
Average Mass659.773
Monoisotopic Mass659.33056
SMILES[H][C@@]12C[C@]3(O)[C@@H](OC)C[C@@](OC(C)=O)([C@@]1([H])[C@H]3OC(=O)c1ccc(OC)cc1)[C@]1([H])C3N(CC)C[C@]4(COC)[C@H](O)C[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC
InChIInChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1
InChIKeyLLEMSCWAKNQHHA-SQJQOUDQSA-N
Species of MetaboliteComponentSourceComments
Aconitum piepunense (ncbitaxon:226113) root (BTO:0001188) PubMed (16755043)
Aconitum nagarum (ncbitaxon:50874) root (BTO:0001188) PubMed (CBA:335013)
Aconitum bulleyanum (ncbitaxon:226111) - PubMed (24380280)
Aconitum episcopale (ncbitaxon:226106) root (BTO:0001188) PubMed (21417277)
Aconitum hemsleyanum var. circinatum (ncbitaxon:632157) root (BTO:0001188) PubMed (17432903)
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (16959134)
Aconitum vilmorinianum (ncbitaxon:226101) - PubMed (23784883)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
phytotoxin  Any toxin produced by a plant.
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antifeedant  A substance that prevents pests from feeding.
ChEBI Ontology
Outgoing Relation(s)
yunaconitine (CHEBI:132640) has parent hydride aconitane (CHEBI:35911)
yunaconitine (CHEBI:132640) has role antifeedant (CHEBI:22583)
yunaconitine (CHEBI:132640) has role human urinary metabolite (CHEBI:84087)
yunaconitine (CHEBI:132640) has role phytotoxin (CHEBI:38231)
yunaconitine (CHEBI:132640) has role plant metabolite (CHEBI:76924)
yunaconitine (CHEBI:132640) has role xenobiotic (CHEBI:35703)
yunaconitine (CHEBI:132640) is a acetate ester (CHEBI:47622)
yunaconitine (CHEBI:132640) is a aromatic ether (CHEBI:35618)
yunaconitine (CHEBI:132640) is a benzoate ester (CHEBI:36054)
yunaconitine (CHEBI:132640) is a bridged compound (CHEBI:35990)
yunaconitine (CHEBI:132640) is a diterpene alkaloid (CHEBI:23847)
yunaconitine (CHEBI:132640) is a organic heteropolycyclic compound (CHEBI:38166)
yunaconitine (CHEBI:132640) is a polyether (CHEBI:46774)
yunaconitine (CHEBI:132640) is a secondary alcohol (CHEBI:35681)
yunaconitine (CHEBI:132640) is a tertiary alcohol (CHEBI:26878)
yunaconitine (CHEBI:132640) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
8-(acetyloxy)-20-ethyl-3α,13-dihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl 4-methoxybenzoate
Synonyms  Source
3-alpha,13-DihydroxyforesaconitineChemIDplus
IsoaconitineChemIDplus
Vilmorrianine BChemIDplus
Guayewuanine BChemIDplus
(1α,3α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoateIUPAC
Manual XrefsDatabases
C00029255KNApSAcK
Registry NumbersSources
Reaxys:5719764Reaxys
Reaxys:5208037Reaxys
Reaxys:9376610Reaxys
CAS:70578-24-4KNApSAcK
CAS:70578-24-4ChemIDplus
Citations