EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:39640 - 3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine

Default Structure
ChEBI IDCHEBI:39640
ChEBI Name3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine
Stars
ASCII Name3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine
DefinitionA non-proteinogenic L-α-amino acid obtained by formal condensation of the 3-oxo group of L-topaquinone with the amino group of 2-phenylethylamine.
Last Modified26 March 2015
DownloadsMolfile
FormulaC17H18N2O4
Net Charge0
Average Mass314.341
Monoisotopic Mass314.12666
SMILESN[C@@H](CC1=C/C(=N\CCc2ccccc2)C(O)=CC1=O)C(=O)O
InChIInChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/b19-14+/t13-/m0/s1
InChIKeyJCOGSGITPATJKQ-AZDDOORDSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine (CHEBI:39640) has functional parent L-topaquinone (CHEBI:36076)
3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine (CHEBI:39640) has functional parent 2-phenylethylamine (CHEBI:18397)
3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine (CHEBI:39640) has role metabolite (CHEBI:25212)
3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine (CHEBI:39640) is a non-proteinogenic L-α-amino acid (CHEBI:83822)
IUPAC Name 
3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine
Manual XrefsDatabases
1TYPDBeChem
Citations