CHEBI:2934 - avadharidine

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ChEBI Name avadharidine ChEBI ID CHEBI:2934 Definition A diterpenoid having an aconitane skeleton bearing multiple substituents. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C36H51N3O10 Net Charge 0 Average Mass 685.80436 Monoisotopic Mass 685.35744 InChI InChI=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 InChIKey ZBALYAJAWGGUCX-OVHFASGNSA-N SMILES [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O ChEBI Ontology Outgoing 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 Sources 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 Avadharidine KEGG COMPOUND Manual Xrefs Databases C00001617 KNApSAcK C08661 KEGG COMPOUND View more database links Registry Numbers Types Sources 509-16-0 CAS Registry Number KEGG COMPOUND 509-16-0 CAS Registry Number ChemIDplus Citation Type Source 541686 PubMed citation Europe PMC Last Modified 04 August 2014