EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:8601 - Pseudoaconitine

ChEBI IDCHEBI:8601
ChEBI NamePseudoaconitine
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC36H51NO12
Net Charge0
Average Mass689.799
Monoisotopic Mass689.34113
SMILES[H][C@]12C[C@]3(O)[C@@H](OC)C[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)c(OC)c1
InChIInChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1
InChIKeyYVPYMQHYESYLIR-CERQHTHQSA-N
ChEBI Ontology
Outgoing Relation(s)
Pseudoaconitine (CHEBI:8601) is a diterpenoid (CHEBI:23849)
Synonym  Source
PseudoaconitineKEGG COMPOUND
Manual XrefsDatabases
C08704KEGG COMPOUND
C00001660KNApSAcK
Registry NumbersSources
CAS:127-29-7KEGG COMPOUND