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CHEBI:2414 - 14-O-acetylbrowniine

ChEBI IDCHEBI:2414
ChEBI Name14-O-acetylbrowniine
Stars
ASCII Name14-O-acetylbrowniine
DefinitionAn acetate ester obtained by acetylation of the O-14 position of browniine.
Last Modified3 August 2014
DownloadsMolfile
FormulaC27H43NO8
Net Charge0
Average Mass509.640
Monoisotopic Mass509.29887
SMILES[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@]1(O)C2N(CC)C[C@]4(COC)CC[C@H](OC)[C@@]23[C@]4([H])[C@@H]1OC
InChIInChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1
InChIKeyBQMFTYVYHRJVMQ-VEUWJJFUSA-N
ChEBI Ontology
Outgoing Relation(s)
14-O-acetylbrowniine (CHEBI:2414) has functional parent browniine (CHEBI:3187)
14-O-acetylbrowniine (CHEBI:2414) is a acetate ester (CHEBI:47622)
IUPAC Name 
20-ethyl-7,8-dihydroxy-1α,6β,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl acetate
Synonyms  Source
14-AcetylbrowniineChemIDplus
AcetylbrowniineKEGG COMPOUND
Browniine 14-acetateChemIDplus
Browniine 14-O-acetateChemIDplus
Manual XrefsDatabases
C00001609KNApSAcK
C00027972KNApSAcK
C08654KEGG COMPOUND
Registry NumbersSources
Reaxys:6079038Reaxys
Reaxys:7839442Reaxys
CAS:65601-04-9KEGG COMPOUND
CAS:65601-04-9ChemIDplus
Citations