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CHEBI:2430 - aconitine

ChEBI IDCHEBI:2430
ChEBI Nameaconitine
Stars
DefinitionA 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.
Last Modified3 August 2014
DownloadsMolfile
FormulaC34H47NO11
Net Charge0
Average Mass645.746
Monoisotopic Mass645.31491
SMILES[H][C@@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@@](OC(C)=O)([C@@]1([H])[C@H]3OC(=O)c1ccccc1)[C@]1([H])C3N(CC)C[C@]4(COC)[C@H](O)C[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC
InChIInChI=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
InChIKeyXFSBVAOIAHNAPC-XTHSEXKGSA-N
ChEBI Ontology
Outgoing Relation(s)
aconitine (CHEBI:2430) has functional parent aconitane (CHEBI:35911)
aconitine (CHEBI:2430) is a diterpenoid (CHEBI:23849)
Incoming Relation(s)
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  Source
AconitineKEGG COMPOUND
16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoateChemIDplus
Manual XrefsDatabases
C06091KEGG COMPOUND
C00001611KNApSAcK
Registry NumbersSources
Reaxys:74608Reaxys
CAS:302-27-2KEGG COMPOUND
CAS:302-27-2ChemIDplus
Citations