loading...| Preferred Name |
aconine |
|
| Synonyms |
20-ethyl-1alpha,6,16beta-trimethoxy-4-(methoxymethyl)aconitane-3alpha,8,13,14alpha,15alpha-pentol (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol Jesaconine |
|
| Definitions |
A diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_132639 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:25115078 PMID:25898581 PMID:26592521 CAS:509-20-6 PMID:24791539 PMID:26896350 PMID:22188409 PMID:18306748 Reaxys:27168934 PMID:26360128 KEGG:C19990 Reaxys:60864 PMID:25744397 Beilstein:60864 PMID:23200901 PMID:27610167 PMID:27183898 PMID:22570930 PMID:22342149 Reaxys:15746808 PMID:27761113 PMID:27357588 |
|
| definition |
A diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. |
|
| formula |
C25H41NO9 |
|
| has parent hydride | ||
| has role |
http://purl.obolibrary.org/obo/CHEBI_76924 http://purl.obolibrary.org/obo/CHEBI_84087 |
|
| has_exact_synonym |
20-ethyl-1alpha,6,16beta-trimethoxy-4-(methoxymethyl)aconitane-3alpha,8,13,14alpha,15alpha-pentol |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol Jesaconine |
|
| id |
CHEBI:132639 |
|
| in_subset | ||
| 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 |
|
| label |
aconine |
|
| mass |
499.595 |
|
| monoisotopicmass |
499.27813 |
|
| notation |
CHEBI:132639 |
|
| prefLabel |
aconine |
|
| smiles |
[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])CC)(COC)[C@H](O)C[C@@H]3OC)[H] |
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_37205 http://purl.obolibrary.org/obo/CHEBI_38166 http://purl.obolibrary.org/obo/CHEBI_23847 http://purl.obolibrary.org/obo/CHEBI_35681 http://purl.obolibrary.org/obo/CHEBI_46774 http://purl.obolibrary.org/obo/CHEBI_26878 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_37205 http://purl.obolibrary.org/obo/CHEBI_38166 http://purl.obolibrary.org/obo/CHEBI_23847 http://purl.obolibrary.org/obo/CHEBI_35681 http://purl.obolibrary.org/obo/CHEBI_46774 http://purl.obolibrary.org/obo/CHEBI_26878 |
| Delete | Mapping To | Ontology | Source |
|---|---|---|---|
| http://purl.obolibrary.org/obo/CHEBI_132639 | OCMR | SAME_URI | |
| http://purl.obolibrary.org/obo/CHEBI_132639 | BERO | SAME_URI | |
| http://phenomebrowser.net/ontologies/mesh/mesh.owl#C047306 | RH-MESH | LOOM | |
| http://purl.bioontology.org/ontology/MESH/C047306 | MESH | LOOM | |
| http://purl.obolibrary.org/obo/CHEBI_132639 | OCMR | LOOM | |
| http://purl.obolibrary.org/obo/CHEBI_132639 | BERO | LOOM |