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CHEBI:2429 - aconifine

ChEBI IDCHEBI:2429
ChEBI Nameaconifine
Stars
DefinitionA diterpenoid that is aconitine bearing a 10-hydroxy substituent.
Last Modified3 August 2014
DownloadsMolfile
FormulaC34H47NO12
Net Charge0
Average Mass661.745
Monoisotopic Mass661.30983
SMILES[H][C@]12[C@@H](OC(=O)c3ccccc3)[C@]3(O)C[C@@]1(O)[C@]14C5N(CC)C[C@](COC)([C@H](O)C[C@@H]1OC)[C@@]4([H])[C@@H](OC)[C@]5([H])[C@@]2(OC(C)=O)[C@@H](O)[C@@H]3OC
InChIInChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1
InChIKeyGMSKTJVHWUUOMY-UHBPHNCFSA-N
ChEBI Ontology
Outgoing Relation(s)
aconifine (CHEBI:2429) has functional parent aconitine (CHEBI:2430)
aconifine (CHEBI:2429) has parent hydride aconitane (CHEBI:35911)
aconifine (CHEBI:2429) is a diterpenoid (CHEBI:23849)
IUPAC Name 
20-ethyl-3,10,13,15α-tetrahydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,14α-diyl 8-acetate 14-benzoate
Synonyms  Source
AconifineKEGG COMPOUND
Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-KEGG COMPOUND
10-HydroxyaconitineChemIDplus
NagarineChemIDplus
Manual XrefsDatabases
C08655KEGG COMPOUND
C00001610KNApSAcK
Registry NumbersSources
Reaxys:6677609Reaxys
Reaxys:9538328Reaxys
CAS:41849-35-8KEGG COMPOUND
CAS:41849-35-8ChemIDplus
Citations