chanoclavine-I aldehyde (CHEBI:64429)

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ChEBI Name	chanoclavine-I aldehyde

ChEBI ID	CHEBI:64429

Definition	An enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formula

C16H18N2O

Net Charge

Average Mass

254.32690

Monoisotopic Mass

254.14191

InChI

InChI=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

InChIKey

XFKPUSAZRRAPSC-HEESEWQSSA-N

SMILES

CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via alkaloid )

ChEBI Ontology
Outgoing	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	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 Number	Type	Source
20087508	Reaxys Registry Number	Reaxys

Last Modified

12 October 2022