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CHEBI:168448 - Avenalumin III

ChEBI IDCHEBI:168448
ChEBI NameAvenalumin III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H13NO3
Net Charge0
Average Mass291.306
Monoisotopic Mass291.08954
SMILESO=c1oc(/C=C/C=C/c2ccc(O)cc2)nc2ccccc12
InChIInChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H/b5-1+,8-4+
InChIKeyASJBOIQMTVOWBG-LZSLGQGWSA-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)
Avenalumin III (CHEBI:168448) is a benzoxazine (CHEBI:46969)
IUPAC Name 
2-[(1E,3E)-4-(4-hydroxyphenyl)buta-1,3-dienyl]-3,1-benzoxazin-4-one
Manual XrefsDatabases
20129950ChemSpider
Registry NumbersSources
CAS:78214-15-0ChemIDplus