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CHEBI:132634 - benzoylhypaconine
| Formula | C31H43NO9 |
| Net Charge | 0 |
| Average Mass | 573.683 |
| Monoisotopic Mass | 573.29378 |
| 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)CC[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC |
| InChI | InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1 |
| InChIKey | MDFCJNFOINXVSU-SQZQQIIISA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aconitum carmichaelii (ncbitaxon:85363) | - | PubMed (23707213) | |
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (24343604) | |
| Aconitum kusnezoffii (ncbitaxon:239685) | - | PubMed (24170571) | |
| Homo sapiens (ncbitaxon:9606) | urine (BTO:0001419) | PubMed (24216273) |
| 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. 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. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). 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) |
| benzoylhypaconine (CHEBI:132634) has parent hydride aconitane (CHEBI:35911) |
| benzoylhypaconine (CHEBI:132634) has role human urinary metabolite (CHEBI:84087) |
| benzoylhypaconine (CHEBI:132634) has role phytotoxin (CHEBI:38231) |
| benzoylhypaconine (CHEBI:132634) has role plant metabolite (CHEBI:76924) |
| benzoylhypaconine (CHEBI:132634) has role rat metabolite (CHEBI:86264) |
| benzoylhypaconine (CHEBI:132634) has role xenobiotic (CHEBI:35703) |
| benzoylhypaconine (CHEBI:132634) is a benzoate ester (CHEBI:36054) |
| benzoylhypaconine (CHEBI:132634) is a bridged compound (CHEBI:35990) |
| benzoylhypaconine (CHEBI:132634) is a diterpene alkaloid (CHEBI:23847) |
| benzoylhypaconine (CHEBI:132634) is a organic heteropolycyclic compound (CHEBI:38166) |
| benzoylhypaconine (CHEBI:132634) is a polyether (CHEBI:46774) |
| benzoylhypaconine (CHEBI:132634) is a secondary alcohol (CHEBI:35681) |
| benzoylhypaconine (CHEBI:132634) is a tertiary alcohol (CHEBI:26878) |
| benzoylhypaconine (CHEBI:132634) is a tertiary amino compound (CHEBI:50996) |
| benzoylhypaconine (CHEBI:132634) is a triol (CHEBI:27136) |
| IUPAC Name |
|---|
| 8,13,15α-trihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14α-yl benzoate |
| Synonyms | Source |
|---|---|
| 14-O-Benzoylhypaconine | ChemIDplus |
| 3-Deoxymesaconine 14-benzoate | ChemIDplus |
| Hypaconine 14-benzoate | ChemIDplus |
| (1α,6α,14α,15α,16β)-8,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | IUPAC |
| Registry Numbers | Sources |
|---|---|
| Reaxys:71823 | Reaxys |
| Reaxys:22517577 | Reaxys |
| Reaxys:27901892 | Reaxys |
| CAS:63238-66-4 | ChemIDplus |
| Citations |
|---|