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CHEBI:6773 - Mesaconitine

ChEBI IDCHEBI:6773
ChEBI NameMesaconitine
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC33H45NO11
Net Charge0
Average Mass631.719
Monoisotopic Mass631.29926
SMILES[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@H]4C5N(C)C[C@]6(COC)[C@H](O)C[C@H](OC)[C@@]51[C@]6([H])[C@H]4OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKeyXUHJBXVYNBQQBD-TUWOXVOMSA-N
ChEBI Ontology
Outgoing Relation(s)
Mesaconitine (CHEBI:6773) is a diterpenoid (CHEBI:23849)
Synonym  Source
MesaconitineKEGG COMPOUND
Manual XrefsDatabases
C08698KEGG COMPOUND
C00001654KNApSAcK
C00028576KNApSAcK
Registry NumbersSources
CAS:2752-64-9KEGG COMPOUND