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CHEBI:168947 - Nigellicine

ChEBI IDCHEBI:168947
ChEBI NameNigellicine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H14N2O3
Net Charge0
Average Mass246.266
Monoisotopic Mass246.10044
SMILESCc1cc2n3n(c(C(=O)O)c-2c(=O)c1)CCCC3
InChIInChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyFEJTUHSIRAJLOJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Nigellicine (CHEBI:168947) is a organic heterotricyclic compound (CHEBI:26979)
Nigellicine (CHEBI:168947) is a organonitrogen heterocyclic compound (CHEBI:38101)
IUPAC Name 
3-methyl-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a]indazole-11-carboxylic acid
Manual XrefsDatabases
HMDB0030269HMDB
9577233ChemSpider