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CHEBI:5239 - Gabunine

ChEBI IDCHEBI:5239
ChEBI NameGabunine
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC42H50N4O5
Net Charge0
Average Mass690.885
Monoisotopic Mass690.37812
SMILES[H][C@]1(c2cc3nc4c(c3cc2OC)CC[N@@]2C[C@H]3C[C@H](CC)[C@@]2([H])[C@@]4(C(=O)OC)C3)C[C@H]2/C(=C\C)CN[C@H](Cc3c1nc1ccccc31)C2C(=O)OC
InChIInChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-18-35(49-3)29(16-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27?,30+,34+,36?,39-,42+/m0/s1
InChIKeyXVSWNFDALFLWFM-QMSPWGGVSA-N
ChEBI Ontology
Outgoing Relation(s)
Gabunine (CHEBI:5239) is a citraconoyl group (CHEBI:23315)
Synonym  Source
GabunineKEGG COMPOUND
Manual XrefsDatabases
C09195KEGG COMPOUND
C00001730KNApSAcK
Registry NumbersSources
CAS:1357-30-8KEGG COMPOUND