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Record Information
Version	2.0
Creation Date	2015-07-13 12:31:44 -0600
Update Date	2015-07-23 12:07:41 -0600
Secondary Accession Numbers	ECMDB23991
Identification
Name:	4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x616376ec> Close
Synonyms:	(2E,4Z)-4-(L-Alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoate (2E,4Z)-4-(L-Alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoic acid 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconic acid 6-semialdehyde
Chemical Formula:	C9H11NO6
Weight:	Average: 229.188 Monoisotopic: 229.058637078
InChI Key:	FNEGJFDTWWXQES-QTWONPPNSA-N
InChI:	InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1
CAS number:	Not Available
IUPAC Name:	(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid
Traditional IUPAC Name:	(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid
SMILES:	N[C@@H](C\C(=C\C=O)\C=C(\O)C(O)=O)C(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	L-alpha-amino acids
Alternative Parents	Medium-chain fatty acids Hydroxy fatty acids Branched fatty acids Amino fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Enals Amino acids Enols Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Aldehydes
Substituents	L-alpha-amino acid Medium-chain fatty acid Amino fatty acid Branched fatty acid Hydroxy fatty acid Dicarboxylic acid or derivatives Fatty acyl Fatty acid Unsaturated fatty acid Alpha,beta-unsaturated aldehyde Enal Amino acid Carboxylic acid Enol Aldehyde Primary aliphatic amine Organonitrogen compound Organooxygen compound Primary amine Hydrocarbon derivative Organic oxide Carbonyl group Organopnictogen compound Organic oxygen compound Amine Organic nitrogen compound Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde (CHEBI:16098 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.79 g/L ALOGPS logP -2.7 ALOGPS logP -3.7 ChemAxon logS -2.5 ALOGPS pKa (Strongest Acidic) 1.75 ChemAxon pKa (Strongest Basic) 9.26 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 137.92 Ų ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 54.27 m³·mol⁻¹ ChemAxon Polarizability 20.26 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	3,4-Dihydroxy-L-phenylalanine + Oxygen <> 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
SMPDB Pathways:	Not Available
KEGG Pathways:	Tyrosine metabolism ec00350
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-01q9-0930000000-e5afb06e5b0555a26ae2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-02u9-0900000000-367a5c264ecd5fc59864 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-03xr-4900000000-8b32d391e976d614e11b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-2490000000-6c6aa61a6bfbe5c3a393 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0wn9-1920000000-e001ca6baa9d1d5e3c90 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-00du-6900000000-e2f8335f83ca0e4ab044 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16098 HMDB ID Not Available Pubchem Compound ID Not Available Kegg ID C04796 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available