EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:132633 - benzoylaconine
| Formula | C32H45NO10 |
| Net Charge | 0 |
| Average Mass | 603.709 |
| Monoisotopic Mass | 603.30435 |
| 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(CC)C[C@]4(COC)[C@H](O)C[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC |
| InChI | InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1 |
| InChIKey | DHJXZSFKLJCHLH-KYSNEVMMSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aconitum anthora (ncbitaxon:112588) | whole plant (BTO:0001461) | PubMed (20862641) | |
| Aconitum carmichaelii (ncbitaxon:85363) | - | PubMed (24793215) | |
| Aconitum pendulum (ncbitaxon:50878) | - | PubMed (26896350) | |
| Aconitum kusnezoffii (ncbitaxon:239685) | - | PubMed (24170571) | |
| Aconitum soongaricum (ncbitaxon:568276) | whole plant (BTO:0001461) | PubMed (27328130) |
| 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. 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. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| benzoylaconine (CHEBI:132633) has parent hydride aconitane (CHEBI:35911) |
| benzoylaconine (CHEBI:132633) has role phytotoxin (CHEBI:38231) |
| benzoylaconine (CHEBI:132633) has role plant metabolite (CHEBI:76924) |
| benzoylaconine (CHEBI:132633) is a benzoate ester (CHEBI:36054) |
| benzoylaconine (CHEBI:132633) is a bridged compound (CHEBI:35990) |
| benzoylaconine (CHEBI:132633) is a diterpene alkaloid (CHEBI:23847) |
| benzoylaconine (CHEBI:132633) is a organic heteropolycyclic compound (CHEBI:38166) |
| benzoylaconine (CHEBI:132633) is a polyether (CHEBI:46774) |
| benzoylaconine (CHEBI:132633) is a secondary alcohol (CHEBI:35681) |
| benzoylaconine (CHEBI:132633) is a tertiary alcohol (CHEBI:26878) |
| benzoylaconine (CHEBI:132633) is a tertiary amino compound (CHEBI:50996) |
| benzoylaconine (CHEBI:132633) is a tetrol (CHEBI:33573) |
| IUPAC Name |
|---|
| 20-ethyl-3α,8,13,15α-tetrahydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl benzoate |
| Synonyms | Source |
|---|---|
| 14-Benzoylaconine | KNApSAcK |
| Benzaconine | ChemIDplus |
| Picraconitine | ChemIDplus |
| aconine benzoate | ChEBI |
| 14-O-benzoylaconine | ChEBI |
| aconine 14-benzoate | ChEBI |
| Citations |
|---|