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CHEBI:64429 - chanoclavine-I aldehyde

ChEBI IDCHEBI:64429
ChEBI Namechanoclavine-I aldehyde
Stars
DefinitionAn enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde.
Last Modified12 October 2022
SubmitterGareth Owen
DownloadsMolfile
FormulaC16H18N2O
Net Charge0
Average Mass254.333
Monoisotopic Mass254.14191
SMILESCN[C@@H]1Cc2cnc3cccc(c23)[C@H]1/C=C(\C)C=O
InChIInChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/b10-6+/t13-,15-/m1/s1
InChIKeyXFKPUSAZRRAPSC-HEESEWQSSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
chanoclavine-I aldehyde (CHEBI:64429) has functional parent chanoclavine-I (CHEBI:3576)
chanoclavine-I aldehyde (CHEBI:64429) is a enal (CHEBI:51688)
chanoclavine-I aldehyde (CHEBI:64429) is a ergot alkaloid (CHEBI:23943)
chanoclavine-I aldehyde (CHEBI:64429) is a organic heterotricyclic compound (CHEBI:26979)
chanoclavine-I aldehyde (CHEBI:64429) is a secondary amino compound (CHEBI:50995)
chanoclavine-I aldehyde (CHEBI:64429) is conjugate base of chanoclavine-I aldehyde(1+) (CHEBI:71487)
Incoming Relation(s)
chanoclavine-I aldehyde(1+) (CHEBI:71487) is conjugate acid of chanoclavine-I aldehyde (CHEBI:64429)
IUPAC Name 
(2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enal
Registry NumbersSources
Reaxys:20087508Reaxys
Citations