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CHEBI:132640 - yunaconitine
| Formula | C35H49NO11 |
| Net Charge | 0 |
| Average Mass | 659.773 |
| Monoisotopic Mass | 659.33056 |
| 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 |
| InChI | InChI=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 |
| InChIKey | LLEMSCWAKNQHHA-SQJQOUDQSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| 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) | |
| Aconitum nagarum (ncbitaxon:50874) | root (BTO:0001188) | PubMed (CBA:335013) | |
| Aconitum piepunense (ncbitaxon:226113) | root (BTO:0001188) | PubMed (16755043) | |
| Aconitum vilmorinianum (ncbitaxon:226101) | - | PubMed (23784883) | |
| Homo sapiens (ncbitaxon:9606) | urine (BTO:0001419) | PubMed (16959134) |
| 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. 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. phytotoxin Any toxin produced by a plant. 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 |
|---|---|
| (1α,3α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate | IUPAC |
| 3-alpha,13-Dihydroxyforesaconitine | ChemIDplus |
| Guayewuanine B | ChemIDplus |
| Isoaconitine | ChemIDplus |
| Vilmorrianine B | ChemIDplus |
| Manual Xrefs | Databases |
|---|---|
| C00029255 | KNApSAcK |
| Registry Numbers | Sources |
|---|---|
| Reaxys:5208037 | Reaxys |
| Reaxys:5719764 | Reaxys |
| Reaxys:9376610 | Reaxys |
| CAS:70578-24-4 | KNApSAcK |
| CAS:70578-24-4 | ChemIDplus |
| Citations |
|---|