Aspartic acid

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Aspartic Acid

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Aspartic acid

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Aspartic acid

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Aspartic acid

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Aspartic acid

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SMILES:NC(CC(=O)O)C(=O)O

InChI:InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)

InChI key:CKLJMWTZIZZHCS-UHFFFAOYSA-N

Synonyms: L-Aspartinsaeure, D-Asp, L-Asparaginic acid, D-(-)-Aspartic acid, EINECS 217-234-6, MFCD00063081,L-aspartic acid, H-D-Asp-OH, L-Aminosuccinic acid, (2R)-2-aminobutanedioic acid, L-aspartate, CKLJMWTZIZZHCS-UWTATZPHSA-N, Aspartic acid, D-, (S)-Aminobutanedioic acid, L-(+)-Aspartic acid, (R)-2-aminobutanedioic acid, (S)-2-Aminosuccinic acid, aspartic acid, L-Asparagic acid, Aminosuccinic acid, (-)-Aspartic acid, NCGC00024498-02, D-aspartate, D-Aminosuccinic acid, 1783-96-6, CHEMBL29757, 4SR0Q8YD1X,L-Asp, L-aspartic acid, D-Asparaginsaeure, L-Asparaginsaeure, (R)-2-Aminobutanedioate, BRN 1723529, L-2-Aminobutanedioic acid, (R)-(-)-Aminosuccinic acid, Aspartate, L-, D(-)-Aspartic acid, 99+%,D-aspartic acid, Tocris-0213, Aspartic acid, L-, Asparaginsaeure [German], [3H]D-aspartic acid, L-Asp, H-Asp-OH, CHEBI:17364, NSC 97922, (S)-Aspartic acid, Aspartic acid D-form, Acidum asparticum, Asparaginic acid, aspartate, UNII-4SR0Q8YD1X, (R)-2-aminosuccinic acid, Asparagic acid, Aspatofort, (2S)-Aspartic acid, Butanedioic acid, amino-, (S), D-Aspartate,D-Aspartic acid, (R)-Aspartic acid,(2S)-2-aminobutanedioic acid, L-Asparaginsyra,{{Unbulleted list | Aminosuccinic acid | Asparagic acid | Asparaginic acid<ref name=merck>{{cite book |title= The Merck Index |chapter= 862. Aspartic acid |edition= 11th |page= [https://archive.org/details/merckindexency00buda/page/132 132] |year= 1989 |isbn= 978-0-911910-28-5 |last1= Budavari |first1= Susan |last2= Co |first2= Merck |chapter-url-access= registration |chapter-url= https://archive.org/details/merckindexency00buda |url= https://archive.org/details/merckindexency00buda/page/132 }}</ref> }}

Similarities

Being able to identify molecules that are similar to the one we study can allow to infer some of its properties. There are several ways of measuring the similarity between molecules, by their structure, effects, pharmacological interactions etc. In the following, you can find similar molecules according to various criterions and tools that we developed. To understand the limitations of these comparisons, it is crucial to always refer to the methodology that was used to measure those similarities. Please note: This information is provided solely for informational purposes and should not be interpreted as medical advice.

To measure structural similarity, we use the Mol2vec method, which is a neural network that processes molecules and transform them into points in spaces, such that molecules with chemically related substructures are transformed into points that are close in space.

Molecule properties

Using the KGPT Deep Learning model, we predict several property of the molecule. Predictions are grouped by the dataset that was used to get those prediction. Along with each prediction, we provide a plot that shows the distribution of predicted values on the train/test/val dataset. This gives an estimate of the reliability of the model.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
1.74
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-3.85
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-2.41
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Advanced insights

In the following we provide more advanced analysis about the interactions of a molecule with the human metabolism, docking sites etc.

Interaction of this molecule with metabolism

We use a Deep Learning model to predict the interactions of this molecule with metabolism. Refer to the source to understand the methodology.

Reactions that metabolize this molecule
Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents
Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents
Ligation 5014
Enzymes: CAD protein
Reagents
Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Oxidation from CyProduct BTMR1330
Enzymes: D-aspartate oxidase
Reagents

Metabolite: InChI=1S/C4H4O5...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/C3H7NO...

Decarboxylation 1520
Enzymes: Glutamate decarboxylase 1
Reagents

Metabolite: InChI=1S/CO2/c2...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C4H4O5...

Amine group addition 114
Enzymes: Putative aspartate aminotransferase, cytoplasmic 2
Reagents

Metabolite: InChI=1S/C5H9NO...

Synthesis 932
Enzymes: Asparagine synthetase [glutamine-hydrolyzing]
Reagents

Metabolite: InChI=1S/C4H8N2...

Ligation 5014
Enzymes: CAD protein
Reagents

Metabolite: InChI=1S/C5H8N2...

Synthesis 3899
Enzymes: N-acetylaspartate synthetase
Reagents

Metabolite: InChI=1S/C6H9NO...

Reactions that metabolism produce from this molecule
N-Dealkylation of acyclic secondary amine BTMR1140
Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products
Amide hydrolysis 327
Enzymes: Aspartoacylase
Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Dipeptide hydrolysis BTMR1327
Enzymes: 3.4.13.18
Products
Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Amide hydrolysis 326
Enzymes: Aspartoacylase
Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Peptide hydrolysis 923
Enzymes: Isoaspartyl peptidase/L-asparaginase
Products

Metabolite: InChI=1S/C4H8N2...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...