EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:124954 - [(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone

ChEBI IDCHEBI:124954
ChEBI Name[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone
Stars
DownloadsMolfile
FormulaC27H30N2O4
Net Charge0
Average Mass446.547
Monoisotopic Mass446.22056
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H](CO)N3)cc1
InChIInChI=1S/C27H30N2O4/c1-32-21-7-4-18(5-8-21)2-3-19-6-9-24-23(16-19)26-22(25(17-30)28-24)10-13-29(26)27(31)20-11-14-33-15-12-20/h4-9,16,20,22,25-26,28,30H,10-15,17H2,1H3/t22-,25+,26-/m0/s1
InChIKeyWEWNASFFNNZWGL-DFCKQENNSA-N
ChEBI Ontology
Outgoing Relation(s)
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone (CHEBI:124954) is a pyrroloquinoline (CHEBI:50918)
Manual XrefsDatabases
LSM-36413LINCS