P. aeruginosa Metabolome Database: 2-iminoacetate (PAMDB003545)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB003545

Identification

Name:

2-iminoacetate

Description:

The 1,2-didehydro derivative of glycine

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

2-Iminoacetic acid
Iminoacetate
Iminoacetic acid
Iminoglycine

Chemical Formula:

C₂H₃NO₂

Average Molecular Weight:

73.0507

Monoisotopic Molecular Weight:

73.016378345

InChI Key:

TVMUHOAONWHJBV-UHFFFAOYSA-N

InChI:

InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)

CAS number:

Not Available

IUPAC Name:

2-iminoacetic acid

Traditional IUPAC Name:

iminoacetic acid

SMILES:

OC(=O)C=N

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as aldimines. These are organic compounds containing the aldimine functional group.

Kingdom

Organic compounds

Super Class

Organonitrogen compounds

Class

Imines

Sub Class

Aldimines

Direct Parent

Aldimines

Alternative Parents

Substituents

Aldimine
Primary aldimine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dehydroamino acid (CHEBI:53647 )

Physical Properties

State:

Not Available

Charge:

-1

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	6.46 mg/mL	ALOGPS
logP	-1	ALOGPS
logP	-0.77	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.97 m³·mol^-1	ChemAxon
Polarizability	5.88 Å³	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:

1-Deoxy-D-xylulose 5-phosphate + 2-iminoacetate + thiocarboxy-adenylate-[sulfur-carrier protein ThiS] > 2-((2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene)ethyl phosphate + [sulfur-carrier protein ThiS] +2 Water
L-Tyrosine + S-Adenosylmethionine + NADPH <> 2-iminoacetate + p-Cresol + 5'-Deoxyadenosine + L-Methionine + NADP + Hydrogen ion
1-Deoxy-D-xylulose 5-phosphate + 2-iminoacetate <> 2-[(2R,5Z)-2-Carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate +2 Water
L-Tyrosine + NADPH + S-adenosyl-L-methionine + L-Tyrosine + NADPH > Hydrogen ion + NADP + L-Methionine + 5'-Deoxyadenosine + p-Cresol + 2-iminoacetate

Pathways:

Metabolic pathways pae01100
Thiamine metabolism pae00730

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-17a306b678cbbc127588	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9000000000-ba8236945629be335deb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-7705d619ffb42cf994f8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-daf7fce7782fdd907ac5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-40812d524e443382f243	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fk9-9000000000-907a33f236714fb0e74e	View in MoNA

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	53647
HMDB ID	Not Available
Pubchem Compound ID	3080609
Kegg ID	C15809
ChemSpider ID	13375419
Wikipedia ID	Not Available
BioCyc ID	Not Available

2-iminoacetate (PAMDB003545)

Structure for 2-iminoacetate (PAMDB003545)