EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:182378 - Methyl (9R,18R,21S)-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

ChEBI IDCHEBI:182378
ChEBI NameMethyl (9R,18R,21S)-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28N2O2
Net Charge0
Average Mass352.478
Monoisotopic Mass352.21508
SMILES[H][C@]12N3CCCC14CCC1([C@H](C(=O)OC)C4)N(C)c4ccccc4[C@@]12CC3
InChIInChI=1S/C22H28N2O2/c1-23-17-7-4-3-6-15(17)21-11-13-24-12-5-8-20(19(21)24)9-10-22(21,23)16(14-20)18(25)26-2/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,20?,21+,22?/m0/s1
InChIKeyRRVQWUQWPISZCH-JEYPKMLYSA-N
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)
Methyl (9R,18R,21S)-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (CHEBI:182378) is a indole alkaloid (CHEBI:38958)
IUPAC Name 
methyl (9R,18R,21S)-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate