CHEBI:2430 - aconitine

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

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 eMolecules:26424222 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 Last Modified 04 August 2014