CHEBI:2430 - aconitine

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ChEBI Name aconitine ChEBI ID CHEBI:2430 Definition A diterpenoid that is 20-ethyl-3α,13,15α-trihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,14α-diol having acetate and benzoate groups at the 8- and 14-positions respectively. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C34H47NO11 Net Charge 0 Average Mass 645.73712 Monoisotopic Mass 645.31491 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 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 ChEBI Ontology Outgoing aconitine (CHEBI:2430) has functional parent aconitane (CHEBI:35911) aconitine (CHEBI:2430) is a diterpenoid (CHEBI:23849) Incoming aconifine (CHEBI:2429) has functional parent aconitine (CHEBI:2430) IUPAC Name 20-ethyl-3α,13,15α-trihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,14α-diyl 8-acetate 14-benzoate Synonyms Sources 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate ChemIDplus Aconitine KEGG COMPOUND Manual Xrefs Databases C00001611 KNApSAcK C06091 KEGG COMPOUND View more database links Registry Numbers Types Sources 302-27-2 CAS Registry Number KEGG COMPOUND 302-27-2 CAS Registry Number ChemIDplus 74608 Reaxys Registry Number Reaxys Citations Types Sources 12951473 PubMed citation Europe PMC 14979521 PubMed citation Europe PMC 16293382 PubMed citation Europe PMC 16315485 PubMed citation Europe PMC 16949890 PubMed citation Europe PMC 17276394 PubMed citation Europe PMC 17327465 PubMed citation Europe PMC 18329015 PubMed citation Europe PMC 18448863 PubMed citation Europe PMC 19967988 PubMed citation Europe PMC 20717872 PubMed citation Europe PMC 20886302 PubMed citation Europe PMC 20937638 PubMed citation Europe PMC 20953393 PubMed citation Europe PMC 21277363 PubMed citation Europe PMC 21377951 PubMed citation Europe PMC 21505405 PubMed citation Europe PMC 21512442 PubMed citation Europe PMC 21782880 PubMed citation Europe PMC 9459571 PubMed citation Europe PMC Last Modified 04 August 2014