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Chemical Entities of Biological Interest Ontology
Last uploaded:
January 1, 2025
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| Id | http://purl.obolibrary.org/obo/CHEBI_2430
http://purl.obolibrary.org/obo/CHEBI_2430
|
|---|---|
| Preferred Name | aconitine |
| 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.
|
| Synonyms |
16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate
Aconitine
20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
|
| Type | http://www.w3.org/2002/07/owl#Class |
All Properties
| 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. |
|---|---|
| label |
aconitine
|
| prefLabel |
aconitine
|
| database_cross_reference |
PMID:20937638
PMID:21277363
PMID:16315485
PMID:21782880
PMID:18329015
Reaxys:74608
PMID:19967988
PMID:16949890
PMID:14979521
PMID:20953393
PMID:20717872
PMID:21377951
KEGG:C06091
PMID:9459571
KNApSAcK:C00001611
PMID:21505405
PMID:12951473
PMID:16293382
PMID:20886302
PMID:17276394
PMID:21512442
PMID:18448863
PMID:17327465
CAS:302-27-2
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|
| notation |
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
|
| 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
|
| charge |
0
|
| has_obo_namespace |
chebi_ontology
|
| formula |
C34H47NO11
|
| subClassOf | |
| inchikey |
XFSBVAOIAHNAPC-XTHSEXKGSA-N
|
| mass |
645.73712
|
| monoisotopicmass |
645.31491
|
| has functional parent | |
| type | |
| 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
|
| has_exact_synonym |
Aconitine
20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
|
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