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
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Formula C34H47NO11
Net Charge 0
Average Mass 645.73712
Monoisotopic Mass 645.315
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
Database Links Databases
C00001611 KNApSAcK
C06091 KEGG COMPOUND
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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 Waiting for Citations Types Sources
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Last Modified
04 August 2014