CHEBI:72949 - chanoclavine-I(1+)

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ChEBI Name chanoclavine-I(1+)
ChEBI ID CHEBI:72949
Definition An organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
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Formula C16H21N2O
Net Charge +1
Average Mass 257.35070
Monoisotopic Mass 257.16484
InChI InChI=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
InChIKey SAHHMCVYMGARBT-HEESEWQSSA-O
SMILES C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23
ChEBI Ontology
Outgoing 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 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
Synonym Source
chanoclavine-I UniProt
Manual Xref Database
CPD-12356 MetaCyc
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Last Modified
25 April 2013