Aspartic acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Aspartic acid |
| CAS number | 56-84-8 |
| COE number | 10078 |
| JECFA number | 1429 |
| Flavouring type | substances |
| FL No. | 17.005 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5960 |
| IUPAC Name | (2S)-2-aminobutanedioic acid |
| InChI | InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 |
| InChI Key | CKLJMWTZIZZHCS-REOHCLBHSA-N |
| Canonical SMILES | C(C(C(=O)O)N)C(=O)O |
| Molecular Formula | C4H7NO4 |
| Wikipedia | polyaspartic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 133.103 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A Q C A A A C C j B g A Q A C A B A A g A I A A C Q C A A A A A A A A A A A A I G A A A A C A B g A A A A A Q A A G E A A A A A B D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 101.0 |
| Monoisotopic Mass | 133.038 |
| Exact Mass | 133.038 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.6594 |
| Human Intestinal Absorption | HIA- | 0.5825 |
| Caco-2 Permeability | Caco2- | 0.8271 |
| P-glycoprotein Substrate | Non-substrate | 0.7668 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9714 |
| Non-inhibitor | 0.9916 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9672 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4835 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8560 |
| CYP450 2D6 Substrate | Non-substrate | 0.8541 |
| CYP450 3A4 Substrate | Non-substrate | 0.7916 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9605 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9657 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9547 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9730 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9372 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 1.0000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9849 |
| Non-inhibitor | 0.9795 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8906 |
| Fish Toxicity | High FHMT | 0.5382 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9918 |
| Honey Bee Toxicity | Low HBT | 0.6491 |
| Biodegradation | Ready biodegradable | 0.9088 |
| Acute Oral Toxicity | III | 0.5911 |
| Carcinogenicity (Three-class) | Non-required | 0.7199 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3101 | LogS |
| Caco-2 Permeability | -0.8119 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1037 | LD50, mol/kg |
| Fish Toxicity | 2.4145 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9814 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Aspartic acid and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Aspartic acid or derivatives - Alpha-amino acid - L-alpha-amino acid - Dicarboxylic acid or derivatives - Fatty acid - Amino acid - Carboxylic acid - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire
Targets
- General Function:
- Ribonuclease a activity
- Specific Function:
- Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA.
- Gene Name:
- RNASE1
- Uniprot ID:
- P07998
- Molecular Weight:
- 17644.125 Da
- General Function:
- Lysozyme activity
- Specific Function:
- Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
- Gene Name:
- LYZ
- Uniprot ID:
- P61626
- Molecular Weight:
- 16536.885 Da
- General Function:
- Transporter activity
- Specific Function:
- Catalyzes the calcium-dependent exchange of cytoplasmic glutamate with mitochondrial aspartate across the mitochondrial inner membrane. May have a function in the urea cycle.
- Gene Name:
- SLC25A13
- Uniprot ID:
- Q9UJS0
- Molecular Weight:
- 74174.95 Da
- General Function:
- Pyridoxal phosphate binding
- Specific Function:
- Biosynthesis of L-glutamate from L-aspartate or L-cysteine. Important regulator of levels of glutamate, the major excitatory neurotransmitter of the vertebrate central nervous system. Acts as a scavenger of glutamate in brain neuroprotection. The aspartate aminotransferase activity is involved in hepatic glucose synthesis during development and in adipocyte glyceroneogenesis. Using L-cysteine as substrate, regulates levels of mercaptopyruvate, an important source of hydrogen sulfide. Mercaptopyruvate is converted into H(2)S via the action of 3-mercaptopyruvate sulfurtransferase (3MST). Hydrogen sulfide is an important synaptic modulator and neuroprotectant in the brain.
- Gene Name:
- GOT1
- Uniprot ID:
- P17174
- Molecular Weight:
- 46247.14 Da
- General Function:
- Metal ion binding
- Specific Function:
- Catalyzes the deacetylation of N-acetylaspartic acid (NAA) to produce acetate and L-aspartate. NAA occurs in high concentration in brain and its hydrolysis NAA plays a significant part in the maintenance of intact white matter. In other tissues it act as a scavenger of NAA from body fluids.
- Gene Name:
- ASPA
- Uniprot ID:
- P45381
- Molecular Weight:
- 35734.79 Da
- General Function:
- Protein homodimerization activity
- Gene Name:
- ASNS
- Uniprot ID:
- P08243
- Molecular Weight:
- 64369.39 Da
- General Function:
- Toxic substance binding
- Specific Function:
- Is indirectly involved in the control of blood pressure.
- Gene Name:
- ASS1
- Uniprot ID:
- P00966
- Molecular Weight:
- 46530.055 Da
- General Function:
- Metallopeptidase activity
- Specific Function:
- Involved in the hydrolysis of N-acylated or N-acetylated amino acids (except L-aspartate).
- Gene Name:
- ACY1
- Uniprot ID:
- Q03154
- Molecular Weight:
- 45884.705 Da
- General Function:
- Pyridoxal phosphate binding
- Specific Function:
- Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Plays a key role in amino acid metabolism. Important for metabolite exchange between mitochondria and cytosol. Facilitates cellular uptake of long-chain free fatty acids.
- Gene Name:
- GOT2
- Uniprot ID:
- P00505
- Molecular Weight:
- 47517.285 Da
- General Function:
- Poly(a) rna binding
- Specific Function:
- Catalyzes the specific attachment of an amino acid to its cognate tRNA in a 2 step reaction: the amino acid (AA) is first activated by ATP to form AA-AMP and then transferred to the acceptor end of the tRNA.
- Gene Name:
- DARS
- Uniprot ID:
- P14868
- Molecular Weight:
- 57135.8 Da
- General Function:
- L-glutamate transmembrane transporter activity
- Specific Function:
- Catalyzes the calcium-dependent exchange of cytoplasmic glutamate with mitochondrial aspartate across the mitochondrial inner membrane. May have a function in the urea cycle.
- Gene Name:
- SLC25A12
- Uniprot ID:
- O75746
- Molecular Weight:
- 74761.225 Da
- General Function:
- Structural molecule activity
- Specific Function:
- Isoform 1: specifically hydroxylates an Asp or Asn residue in certain epidermal growth factor-like (EGF) domains of a number of proteins.Isoform 8: membrane-bound Ca(2+)-sensing protein, which is a structural component of the ER-plasma membrane junctions. Isoform 8 regulates the activity of Ca(+2) released-activated Ca(+2) (CRAC) channels in T-cells.
- Gene Name:
- ASPH
- Uniprot ID:
- Q12797
- Molecular Weight:
- 85862.095 Da
- General Function:
- Phosphoribosylaminoimidazolesuccinocarboxamide synthase activity
- Gene Name:
- PAICS
- Uniprot ID:
- P22234
- Molecular Weight:
- 47078.82 Da
- General Function:
- Zinc ion binding
- Specific Function:
- This protein is a "fusion" protein encoding four enzymatic activities of the pyrimidine pathway (GATase, CPSase, ATCase and DHOase).
- Gene Name:
- CAD
- Uniprot ID:
- P27708
- Molecular Weight:
- 242981.73 Da
- General Function:
- Phosphate ion binding
- Specific Function:
- Plays an important role in the de novo pathway and in the salvage pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
- Gene Name:
- ADSS
- Uniprot ID:
- P30520
- Molecular Weight:
- 50097.075 Da
- General Function:
- Sodium:dicarboxylate symporter activity
- Specific Function:
- Transports L-glutamate, L- and D-aspartate and L-cystein (PubMed:21123949). Essential for terminating the postsynaptic action of glutamate by rapidly removing released glutamate from the synaptic cleft. Acts as a symport by cotransporting sodium. Negatively regulated by ARL6IP5 (By similarity).
- Gene Name:
- SLC1A1
- Uniprot ID:
- P43005
- Molecular Weight:
- 57099.835 Da
- General Function:
- Pyridoxal phosphate binding
- Gene Name:
- GIG18
- Uniprot ID:
- Q2TU84
- Molecular Weight:
- 46319.2 Da
- General Function:
- Toxic substance binding
- Gene Name:
- ASS
- Uniprot ID:
- Q5T6L4
- Molecular Weight:
- 46530.055 Da
- General Function:
- Trna binding
- Gene Name:
- DARS2
- Uniprot ID:
- Q6PI48
- Molecular Weight:
- 73562.02 Da
- General Function:
- Beta-aspartyl-peptidase activity
- Specific Function:
- Has both L-asparaginase and beta-aspartyl peptidase activity. May be involved in the production of L-aspartate, which can act as an excitatory neurotransmitter in some brain regions. Is highly active with L-Asp beta-methyl ester. Besides, has catalytic activity toward beta-aspartyl dipeptides and their methyl esters, including beta-L-Asp-L-Phe, beta-L-Asp-L-Phe methyl ester (aspartame), beta-L-Asp-L-Ala, beta-L-Asp-L-Leu and beta-L-Asp-L-Lys. Does not have aspartylglucosaminidase activity and is inactive toward GlcNAc-L-Asn. Likewise, has no activity toward glutamine.
- Gene Name:
- ASRGL1
- Uniprot ID:
- Q7L266
- Molecular Weight:
- 32054.325 Da
- General Function:
- Phosphate ion binding
- Specific Function:
- Component of the purine nucleotide cycle (PNC), which interconverts IMP and AMP to regulate the nucleotide levels in various tissues, and which contributes to glycolysis and ammoniagenesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP (By similarity).
- Gene Name:
- ADSSL1
- Uniprot ID:
- Q8N142
- Molecular Weight:
- 50208.16 Da
- General Function:
- Metal ion binding
- Specific Function:
- Plays an important role in deacetylating mercapturic acids in kidney proximal tubules. Also acts on N-acetyl-aromatic amino acids (By similarity).
- Gene Name:
- ACY3
- Uniprot ID:
- Q96HD9
- Molecular Weight:
- 35240.65 Da
From T3DB