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CHEBI:174391 - Simulansine

ChEBI IDCHEBI:174391
ChEBI NameSimulansine
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FormulaC20H25NO3
Net Charge0
Average Mass327.424
Monoisotopic Mass327.18344
SMILESCC(C)C(O)CCC1(C)C=Cc2c(c3ccccc3n(C)c2=O)O1
InChIInChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3
InChIKeyHWFNEQJAINFFPD-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Simulansine (CHEBI:174391) is a organic heterotricyclic compound (CHEBI:26979)
Simulansine (CHEBI:174391) is a organonitrogen heterocyclic compound (CHEBI:38101)
Simulansine (CHEBI:174391) is a oxacycle (CHEBI:38104)
IUPAC Name 
2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Manual XrefsDatabases
4479101ChemSpider
HMDB0041539HMDB