loading...| Preferred Name |
aconitine |
|
| Synonyms |
20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate Aconitine 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate |
|
| Definitions |
A diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_2430 |
|
| charge |
0 |
|
| database_cross_reference |
KEGG:C06091 PMID:16949890 PMID:20953393 Reaxys:74608 PMID:21505405 PMID:17327465 PMID:14979521 PMID:16293382 PMID:20717872 PMID:21512442 PMID:21277363 PMID:18448863 PMID:12951473 PMID:9459571 CAS:302-27-2 PMID:21782880 PMID:19967988 PMID:18329015 PMID:16315485 KNApSAcK:C00001611 PMID:20886302 PMID:21377951 PMID:20937638 PMID:17276394 |
|
| definition |
A diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. |
|
| formula |
C34H47NO11 |
|
| has_exact_synonym |
20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate Aconitine |
|
| has_functional_parent | ||
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate |
|
| id |
CHEBI:2430 |
|
| in_subset | ||
| inchi |
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 |
|
| inchikey |
XFSBVAOIAHNAPC-XTHSEXKGSA-N |
|
| label |
aconitine |
|
| mass |
645.73712 |
|
| monoisotopicmass |
645.31491 |
|
| notation |
CHEBI:2430 |
|
| prefLabel |
aconitine |
|
| smiles |
[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1 |
|
| subClassOf |