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CHEBI:6089 - Jesaconitine

ChEBI IDCHEBI:6089
ChEBI NameJesaconitine
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC35H49NO12
Net Charge0
Average Mass675.772
Monoisotopic Mass675.32548
SMILES[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@H]4C5N(CC)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)c1ccc(OC)cc1
InChIInChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1
InChIKeyMGTJNQWIXFSPLC-HQARQGIISA-N
ChEBI Ontology
Outgoing Relation(s)
Jesaconitine (CHEBI:6089) is a diterpenoid (CHEBI:23849)
Synonym  Source
JesaconitineKEGG COMPOUND
Manual XrefsDatabases
C08692KEGG COMPOUND
C00001648KNApSAcK
Registry NumbersSources
CAS:16298-90-1KEGG COMPOUND