EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:172774 - Simulanoquinoline

ChEBI IDCHEBI:172774
ChEBI NameSimulanoquinoline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H34N2O7
Net Charge0
Average Mass618.686
Monoisotopic Mass618.23660
SMILESCOc1ccc2c(c1OC)C(CC1(C)C=Cc3c(c4cccc(OC)c4n(C)c3=O)O1)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3
InChIKeyNUVWARFQHKLGOS-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
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)
Simulanoquinoline (CHEBI:172774) is a benzophenanthridine alkaloid (CHEBI:38517)
IUPAC Name 
2-[(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methyl]-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Manual XrefsDatabases
HMDB0040379HMDB
4479100ChemSpider