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CHEBI:3322 - Callichiline

ChEBI IDCHEBI:3322
ChEBI NameCallichiline
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC42H48N4O5
Net Charge0
Average Mass688.869
Monoisotopic Mass688.36247
SMILES[H][C@@]12OCC[C@@]13CC(C(=O)OC)=C1Nc4ccccc4[C@@]14CCN(C[C@]21C[C@@H]2C[C@]56CCO[C@@]5([H])CCN5CC[C@]17c1cccc(OC)c1N[C@]27[C@@]56[H])[C@@]34[H]
InChIInChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1
InChIKeyAXSFWIGDSYMZQJ-JSVKVMEJSA-N
ChEBI Ontology
Outgoing Relation(s)
Callichiline (CHEBI:3322) is a β-carbolines (CHEBI:60834)
Synonym  Source
CallichilineKEGG COMPOUND
Manual XrefsDatabases
C09088KEGG COMPOUND
C00001698KNApSAcK
Registry NumbersSources
CAS:31230-09-8KEGG COMPOUND