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CHEBI:65032 - dihydrochanoclavine-I aldehyde(1+)

ChEBI IDCHEBI:65032
ChEBI Namedihydrochanoclavine-I aldehyde(1+)
Stars
DefinitionA cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3.
Last Modified3 August 2012
SubmitterKAX
DownloadsMolfile
FormulaC16H21N2O
Net Charge+1
Average Mass257.357
Monoisotopic Mass257.16484
SMILESC[NH2+][C@@H]1Cc2cnc3cccc(c23)[C@H]1CC(C)C=O
InChIInChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1
InChIKeyFZMIVISXXWRICN-SKNXHYNKSA-O
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)
dihydrochanoclavine-I aldehyde(1+) (CHEBI:65032) is a ammonium ion derivative (CHEBI:35274)
dihydrochanoclavine-I aldehyde(1+) (CHEBI:65032) is a ergot alkaloid (CHEBI:23943)
dihydrochanoclavine-I aldehyde(1+) (CHEBI:65032) is a organic cation (CHEBI:25697)
dihydrochanoclavine-I aldehyde(1+) (CHEBI:65032) is conjugate acid of dihydrochanoclavine-I aldehyde (CHEBI:65041)
Incoming Relation(s)
dihydrochanoclavine-I aldehyde (CHEBI:65041) is conjugate base of dihydrochanoclavine-I aldehyde(1+) (CHEBI:65032)
IUPAC Name 
(4R,5R)-N-methyl-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium
Synonyms  Source
dihydrochanoclavine-I aldehyde cationChEBI
(6R,7R)-N-methyl-7-(2-methyl-3-oxopropyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminiumChEBI
UniProt Name  Source
dihydrochanoclavine-I aldehydeUniProt
Citations