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CHEBI:72949 - chanoclavine-I(1+)

ChEBI IDCHEBI:72949
ChEBI Namechanoclavine-I(1+)
Stars
DefinitionAn organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group.
Last Modified25 April 2013
SubmitterKAX
DownloadsMolfile
FormulaC16H21N2O
Net Charge+1
Average Mass257.357
Monoisotopic Mass257.16484
SMILESC[NH2+][C@@H]1Cc2cnc3cccc(c23)[C@H]1/C=C(\C)CO
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/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1
InChIKeySAHHMCVYMGARBT-HEESEWQSSA-O
ChEBI Ontology
Outgoing Relation(s)
chanoclavine-I(1+) (CHEBI:72949) is a ammonium ion derivative (CHEBI:35274)
chanoclavine-I(1+) (CHEBI:72949) is a organic cation (CHEBI:25697)
chanoclavine-I(1+) (CHEBI:72949) is conjugate acid of chanoclavine-I (CHEBI:3576)
Incoming Relation(s)
chanoclavine-I (CHEBI:3576) is conjugate base of chanoclavine-I(1+) (CHEBI:72949)
IUPAC Name 
(4R,5R)-5-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium
UniProt Name  Source
chanoclavine-IUniProt
Manual XrefsDatabases
CPD-12356MetaCyc