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CHEBI:2934 - avadharidine

ChEBI IDCHEBI:2934
ChEBI Nameavadharidine
Stars
DefinitionA diterpenoid having an aconitane skeleton bearing multiple substituents.
Last Modified3 August 2014
DownloadsMolfile
FormulaC36H51N3O10
Net Charge0
Average Mass685.815
Monoisotopic Mass685.35744
SMILES[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@]1(O)C2N(CC)C[C@]4(COC(=O)c5ccccc5NC(=O)CCC(N)=O)CC[C@H](OC)[C@@]23[C@]4([H])[C@H]1OC
InChIInChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1
InChIKeyZBALYAJAWGGUCX-OVHFASGNSA-N
ChEBI Ontology
Outgoing Relation(s)
avadharidine (CHEBI:2934) has parent hydride aconitane (CHEBI:35911)
avadharidine (CHEBI:2934) is a carboxylic ester (CHEBI:33308)
avadharidine (CHEBI:2934) is a dicarboxylic acid diamide (CHEBI:35779)
avadharidine (CHEBI:2934) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(20-ethyl-7,8-dihydroxy-1α,6β,14α,16β-tetramethoxyaconitan-4-yl)methyl 2-(4-amino-4-oxobutanamido)benzoate
Synonyms  Source
AvadharidineKEGG COMPOUND
Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-KEGG COMPOUND
Manual XrefsDatabases
C08661KEGG COMPOUND
C00001617KNApSAcK
Registry NumbersSources
CAS:509-16-0KEGG COMPOUND
CAS:509-16-0ChemIDplus
Citations