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CHEBI:132630 - benzoylmesaconine
| Formula | C31H43NO10 |
| Net Charge | 0 |
| Average Mass | 589.682 |
| Monoisotopic Mass | 589.28870 |
| SMILES | [H][C@@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@@](O)([C@@]1([H])[C@H]3OC(=O)c1ccccc1)[C@]1([H])C3N(C)C[C@]4(COC)[C@H](O)C[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC |
| InChI | InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1 |
| InChIKey | PULWZCUZNRVAHT-IJNXHYLPSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aconitum japonicum (ncbitaxon:1478108) | |||
| leaf (BTO:0000713) | PubMed (24190290) | ||
| root (BTO:0001188) | PubMed (24190290) | ||
| Aconitum okuyamae (ncbitaxon:50876) | |||
| root (BTO:0001188) | PubMed (24190290) | ||
| leaf (BTO:0000713) | PubMed (24190290) | ||
| Aconitum kusnezoffii (ncbitaxon:239685) | root (BTO:0001188) | PubMed (24170571) | |
| Aconitum carmichaelii (ncbitaxon:85363) | root (BTO:0001188) | PubMed (23707213) |
| 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. analgesic An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Applications: | antiinfective agent A substance used in the prophylaxis or therapy of infectious diseases. analgesic An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| benzoylmesaconine (CHEBI:132630) has parent hydride aconitane (CHEBI:35911) |
| benzoylmesaconine (CHEBI:132630) has role analgesic (CHEBI:35480) |
| benzoylmesaconine (CHEBI:132630) has role antiinfective agent (CHEBI:35441) |
| benzoylmesaconine (CHEBI:132630) has role plant metabolite (CHEBI:76924) |
| benzoylmesaconine (CHEBI:132630) is a benzoate ester (CHEBI:36054) |
| benzoylmesaconine (CHEBI:132630) is a bridged compound (CHEBI:35990) |
| benzoylmesaconine (CHEBI:132630) is a diterpene alkaloid (CHEBI:23847) |
| benzoylmesaconine (CHEBI:132630) is a organic heteropolycyclic compound (CHEBI:38166) |
| benzoylmesaconine (CHEBI:132630) is a polyether (CHEBI:46774) |
| benzoylmesaconine (CHEBI:132630) is a secondary alcohol (CHEBI:35681) |
| benzoylmesaconine (CHEBI:132630) is a tertiary alcohol (CHEBI:26878) |
| benzoylmesaconine (CHEBI:132630) is a tertiary amino compound (CHEBI:50996) |
| benzoylmesaconine (CHEBI:132630) is a tetrol (CHEBI:33573) |
| IUPAC Name |
|---|
| 3α,8,13,15α-tetrahydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14α-yl benzoate |
| Synonyms | Source |
|---|---|
| 14-benzoylmesaconine | ChEBI |
| Mesaconine 14-benzoate | ChemIDplus |
| (1α,3α,6α,14α,15α,16β)-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | IUPAC |
| Registry Numbers | Sources |
|---|---|
| Reaxys:72534 | Reaxys |
| Reaxys:23777137 | Reaxys |
| Reaxys:26721269 | Reaxys |
| CAS:63238-67-5 | ChemIDplus |
| Citations |
|---|