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CHEBI:132637 - foresaconitine
| Formula | C35H49NO9 |
| Net Charge | 0 |
| Average Mass | 627.775 |
| Monoisotopic Mass | 627.34073 |
| SMILES | [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(=O)c1ccc(OC)cc1)[C@](OC(C)=O)(C[C@@H]2OC)[C@]1([H])C2N(CC)C[C@]4(COC)CC[C@H](OC)[C@@]23[C@]4([H])[C@H]1OC |
| InChI | InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1 |
| InChIKey | LYUPEIXJYAJCHL-RMQZIYKOSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aconitum longtounens (ncbitaxon:50873) | - | PubMed (CBA:279655) | |
| Homo sapiens (ncbitaxon:9606) | urine (BTO:0001419) | PubMed (17555909) | |
| Aconitum bulleyanum (ncbitaxon:226111) | - | PubMed (11599346) | |
| Aconitum carmichaelii (ncbitaxon:85363) | tuber (BTO:0001400) | PubMed (12913245) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. 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. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. 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) |
| foresaconitine (CHEBI:132637) has parent hydride aconitane (CHEBI:35911) |
| foresaconitine (CHEBI:132637) has role human urinary metabolite (CHEBI:84087) |
| foresaconitine (CHEBI:132637) has role plant metabolite (CHEBI:76924) |
| foresaconitine (CHEBI:132637) has role xenobiotic (CHEBI:35703) |
| foresaconitine (CHEBI:132637) is a acetate ester (CHEBI:47622) |
| foresaconitine (CHEBI:132637) is a aromatic ether (CHEBI:35618) |
| foresaconitine (CHEBI:132637) is a benzoate ester (CHEBI:36054) |
| foresaconitine (CHEBI:132637) is a bridged compound (CHEBI:35990) |
| foresaconitine (CHEBI:132637) is a diterpene alkaloid (CHEBI:23847) |
| foresaconitine (CHEBI:132637) is a organic heteropolycyclic compound (CHEBI:38166) |
| foresaconitine (CHEBI:132637) is a polyether (CHEBI:46774) |
| foresaconitine (CHEBI:132637) is a tertiary amino compound (CHEBI:50996) |
| IUPAC Name |
|---|
| 8-(acetyloxy)-20-ethyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl 4-methoxybenzoate |
| Synonyms | Source |
|---|---|
| Vilmorrianine C | KNApSAcK |
| (1α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| C00028276 | KNApSAcK |
| Registry Numbers | Sources |
|---|---|
| Reaxys:5689955 | Reaxys |
| Reaxys:7962141 | Reaxys |
| CAS:73870-35-6 | KNApSAcK |
| Citations |
|---|