EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:132635 - neojiangyouaconitine
| Formula | C33H47NO9 |
| Net Charge | 0 |
| Average Mass | 601.737 |
| Monoisotopic Mass | 601.32508 |
| SMILES | [H][C@@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@@](OC)([C@@]1([H])[C@H]3OC(=O)c1ccccc1)[C@]1([H])C3N(CC)C[C@]4(COC)CC[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC |
| InChI | InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 |
| InChIKey | WXQMJWAPTHUPHW-VHQVDBNASA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aconitum heterophyllum (ncbitaxon:279769) | root (BTO:0001188) | PubMed (24156713) | |
| Aconitum carmichaelii (ncbitaxon:85363) | - | PubMed (1293938) |
| 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. 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) |
| neojiangyouaconitine (CHEBI:132635) has parent hydride aconitane (CHEBI:35911) |
| neojiangyouaconitine (CHEBI:132635) has role plant metabolite (CHEBI:76924) |
| neojiangyouaconitine (CHEBI:132635) is a benzoate ester (CHEBI:36054) |
| neojiangyouaconitine (CHEBI:132635) is a bridged compound (CHEBI:35990) |
| neojiangyouaconitine (CHEBI:132635) is a diol (CHEBI:23824) |
| neojiangyouaconitine (CHEBI:132635) is a diterpene alkaloid (CHEBI:23847) |
| neojiangyouaconitine (CHEBI:132635) is a organic heteropolycyclic compound (CHEBI:38166) |
| neojiangyouaconitine (CHEBI:132635) is a polyether (CHEBI:46774) |
| neojiangyouaconitine (CHEBI:132635) is a secondary alcohol (CHEBI:35681) |
| neojiangyouaconitine (CHEBI:132635) is a tertiary alcohol (CHEBI:26878) |
| neojiangyouaconitine (CHEBI:132635) is a tertiary amino compound (CHEBI:50996) |
| IUPAC Name |
|---|
| 20-ethyl-13,15α-dihydroxy-1α,6α,8,16β-tetramethoxy-4-(methoxymethyl)aconitan-14α-yl benzoate |
| Synonyms | Source |
|---|---|
| NJYA | ChemIDplus |
| 8-methoxy-14-benzoyldeoxyaconine | ChEBI |
| (1α,6α,14α,15α,16β)-20-ethyl-13,15-dihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | IUPAC |
| Registry Numbers | Sources |
|---|---|
| Reaxys:23021845 | Reaxys |
| Reaxys:23777168 | Reaxys |
| CAS:126266-35-1 | ChemIDplus |
| Citations |
|---|