EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
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) | |
| Aconitum kusnezoffii (ncbitaxon:239685) | - | PubMed (24170571) | |
| Homo sapiens (ncbitaxon:9606) | urine (BTO:0001419) | PubMed (24216273) | |
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (24343604) |
| 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. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). phytotoxin Any toxin produced by a plant. 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. 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 |
| (1α,6α,14α,15α,16β)-8,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | IUPAC |
| 3-Deoxymesaconine 14-benzoate | ChemIDplus |
| Hypaconine 14-benzoate | ChemIDplus |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22517577 | Reaxys |
| Reaxys:27901892 | Reaxys |
| Reaxys:71823 | Reaxys |
| CAS:63238-66-4 | ChemIDplus |
| Citations |
|---|