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CHEBI:168469 - Simulansamide

ChEBI IDCHEBI:168469
ChEBI NameSimulansamide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H23NO6
Net Charge0
Average Mass397.427
Monoisotopic Mass397.15254
SMILESCOc1cc2ccc(-c3ccc(OC)c(OC)c3O)c(N(C)C=O)c2cc1OC
InChIInChI=1S/C22H23NO6/c1-23(12-24)20-14(15-8-9-17(26-2)22(29-5)21(15)25)7-6-13-10-18(27-3)19(28-4)11-16(13)20/h6-12,25H,1-5H3
InChIKeyQNIQCCMVUPVMMU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Simulansamide (CHEBI:168469) is a benzophenanthridine alkaloid (CHEBI:38517)
IUPAC Name 
N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylormamide
Manual XrefsDatabases
HMDB0030435HMDB
4479099ChemSpider