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CHEBI:132639 - aconine
| Formula | C25H41NO9 |
| Net Charge | 0 |
| Average Mass | 499.601 |
| Monoisotopic Mass | 499.27813 |
| SMILES | [H][C@@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@@](O)([C@@]1([H])[C@H]3O)[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/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1 |
| InChIKey | SQMGCPHFHQGPIF-JIOYIOPFSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aconitum brachypodum (ncbitaxon:226103) | - | PubMed (24791539) | |
| Aconitum carmichaelii (ncbitaxon:85363) | root (BTO:0001188) | PubMed (27761113) | |
| Aconitum pendulum (ncbitaxon:50878) | - | PubMed (26896350) | |
| Homo sapiens (ncbitaxon:9606) | |||
| blood serum (BTO:0000133) | PubMed (22342149) | ||
| urine (BTO:0001419) | PubMed (22342149) |
| 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. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. 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. NF-kappaB inhibitor An inhibitor of NF-κB (nuclear factor κ-light-chain-enhancer of activated B cells), a protein complex involved in the transcription of DNA. 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) |
| aconine (CHEBI:132639) has parent hydride aconitane (CHEBI:35911) |
| aconine (CHEBI:132639) has role human urinary metabolite (CHEBI:84087) |
| aconine (CHEBI:132639) has role NF-κB inhibitor (CHEBI:73240) |
| aconine (CHEBI:132639) has role plant metabolite (CHEBI:76924) |
| aconine (CHEBI:132639) has role xenobiotic (CHEBI:35703) |
| aconine (CHEBI:132639) is a bridged compound (CHEBI:35990) |
| aconine (CHEBI:132639) is a diterpene alkaloid (CHEBI:23847) |
| aconine (CHEBI:132639) is a organic heteropolycyclic compound (CHEBI:38166) |
| aconine (CHEBI:132639) is a pentol (CHEBI:37205) |
| aconine (CHEBI:132639) is a polyether (CHEBI:46774) |
| aconine (CHEBI:132639) is a secondary alcohol (CHEBI:35681) |
| aconine (CHEBI:132639) is a tertiary alcohol (CHEBI:26878) |
| aconine (CHEBI:132639) is a tertiary amino compound (CHEBI:50996) |
| IUPAC Name |
|---|
| 20-ethyl-1α,6,16β-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15α-pentol |
| Synonyms | Source |
|---|---|
| (1α,3α,6α,14α,15α,16β)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol | IUPAC |
| Jesaconine | KEGG COMPOUND |
| Citations |
|---|