Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Record Information
Version	2.0
Creation Date	2015-07-03 14:05:03 -0600
Update Date	2015-09-17 15:41:59 -0600
Secondary Accession Numbers	ECMDB23934
Identification
Name:	2-Iminopropanoate
Description	A monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xb56fd4ec> Close
Synonyms:	2-Iminiopropionate 2-Iminiopropionic acid 2-Iminopropanoate 2-Iminopropanoic acid
Chemical Formula:	C3H4NO2
Weight:	Average: 86.071 Monoisotopic: 86.024751953
InChI Key:	DUAWRLXHCUAWMK-UHFFFAOYSA-M
InChI:	InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1
CAS number:	Not Available
IUPAC Name:	2-iminiumylpropanoate
Traditional IUPAC Name:	2-iminiopropanoate
SMILES:	CC(=N)C([O-])=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ).
Kingdom	Organic compounds
Super Class	Organic nitrogen compounds
Class	Organonitrogen compounds
Sub Class	Imines
Direct Parent	Ketimines
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Ketimine Monocarboxylic acid or derivatives Carboxylic acid Carboxylic acid derivative Organic oxygen compound Organopnictogen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	monocarboxylic acid (CHEBI:76608 ) dehydroamino acid (CHEBI:76608 ) ketimine (CHEBI:76608 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 5.33 g/L ALOGPS logP -0.59 ALOGPS logP -0.43 ChemAxon logS -1.2 ALOGPS pKa (Strongest Acidic) 4.1 ChemAxon pKa (Strongest Basic) 3.32 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 65.72 Ų ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 42.1 m³·mol⁻¹ ChemAxon Polarizability 7.73 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:	L-Cystathionine + Water + 2-Aminoacrylic acid + 2-Iminopropanoate <> L-Homocysteine + Pyruvic acid + Ammonia L-Serine + 2-Aminoacrylic acid + 2-Iminopropanoate + Water <> Pyruvic acid + Ammonia D-Serine + 2-Aminoacrylic acid + 2-Iminopropanoate + Water <> Pyruvic acid + Ammonia L-Tryptophan + Water + 2-Aminoacrylic acid + 2-Iminopropanoate <> Indole + Pyruvic acid + Ammonia
SMPDB Pathways:	D-serine degradation PW002101 L-cysteine degradation PW002110 Nitrogen metabolism PW000755 Sulfur metabolism PW000922 Tryptophan metabolism PW000815 serine biosynthesis and metabolism PW000809 sulfur metabolism (butanesulfonate) PW000923 sulfur metabolism (ethanesulfonate) PW000925 sulfur metabolism (isethionate) PW000926 sulfur metabolism (methanesulfonate) PW000927 sulfur metabolism (propanesulfonate) PW000924 tryptophan metabolism II PW001916
KEGG Pathways:	Cysteine and methionine metabolism ec00270 Glycine, serine and threonine metabolism ec00260 Metabolic pathways eco01100 Nitrogen metabolism ec00910 Selenoamino acid metabolism ec00450 Sulfur metabolism ec00920 Tryptophan metabolism ec00380
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0006-9000000000-dcca4713d149f3eb5d91 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000i-9000000000-db36a57fd8d1e4a7bd20 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-000m-9000000000-83912bcc1ac3ce545ecc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-002f-9000000000-6a781f9d080214e1eddc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-9000000000-7de8b9aefb74a46984af View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-000i-9000000000-4ccc254ed6785857b9cc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-05g0-9000000000-b6776e3112dc65d020bb View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-9000000000-ff5d2e7cba5b0775bcb6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9000000000-ff7f2c935a022bb6caf6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-ff7f2c935a022bb6caf6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-9000000000-cb7bf9d7a9fec42be16c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-000i-9000000000-7eef888fc7c2bb1ed0cc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-99605f9ce422b46db0b8 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 44400 HMDB ID HMDB0245175 Pubchem Compound ID Not Available Kegg ID C20904 ChemSpider ID 13223106 Wikipedia ID Not Available BioCyc ID Not Available