Malonic acid
General Information
| Chemical name | Malonic acid |
| CAS number | 141-82-2 |
| COE number | 2264 |
| Flavouring type | substances |
| FL No. | 08.053 |
| 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 | 867 |
| IUPAC Name | propanedioic acid |
| InChI | InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) |
| InChI Key | OFOBLEOULBTSOW-UHFFFAOYSA-N |
| Canonical SMILES | C(C(=O)O)C(=O)O |
| Molecular Formula | C3H4O4 |
| Wikipedia | malonic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.061 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 83.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 G g A A C A A A C A C A g A A A C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A A A Q I A A A A Q A A B I 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 = = |
| Topological Polar Surface Area | 74.6 |
| Monoisotopic Mass | 104.011 |
| Exact Mass | 104.011 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.8916 |
| Human Intestinal Absorption | HIA+ | 0.5190 |
| Caco-2 Permeability | Caco2- | 0.6955 |
| P-glycoprotein Substrate | Non-substrate | 0.7759 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9816 |
| Non-inhibitor | 0.9822 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9644 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7101 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8430 |
| CYP450 2D6 Substrate | Non-substrate | 0.9152 |
| CYP450 3A4 Substrate | Non-substrate | 0.8043 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9553 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9715 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9554 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9730 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8814 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9905 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9795 |
| Non-inhibitor | 0.9857 | |
| AMES Toxicity | Non AMES toxic | 0.9393 |
| Carcinogens | Non-carcinogens | 0.6247 |
| Fish Toxicity | High FHMT | 0.5417 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9895 |
| Honey Bee Toxicity | High HBT | 0.6577 |
| Biodegradation | Ready biodegradable | 0.8663 |
| Acute Oral Toxicity | III | 0.8878 |
| Carcinogenicity (Three-class) | Non-required | 0.7698 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6547 | LogS |
| Caco-2 Permeability | -0.1722 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8686 | LD50, mol/kg |
| Fish Toxicity | 1.8583 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8349 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire
Targets
- Specific Function:
- Positive regulator required for energy stress activation of the sigma-B transcription factor. Could be required for RsbP phosphatase activity.
- Gene Name:
- rsbQ
- Uniprot ID:
- O07015
- Molecular Weight:
- 30019.91 Da
- General Function:
- Aspartate 1-decarboxylase activity
- Specific Function:
- Catalyzes the pyruvoyl-dependent decarboxylation of aspartate to produce beta-alanine.
- Gene Name:
- panD
- Uniprot ID:
- P0A793
- Molecular Weight:
- 13833.595 Da
- General Function:
- Sh3/sh2 adaptor activity
- Specific Function:
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion receptors, receptor protein tyrosine kinases, G protein-coupled receptors as well as cytokine receptors. Participates in signaling pathways that control a diverse spectrum of biological activities including gene transcription, immune response, cell adhesion, cell cycle progression, apoptosis, migration, and transformation. Due to functional redundancy between members of the SRC kinase family, identification of the specific role of each SRC kinase is very difficult. SRC appears to be one of the primary kinases activated following engagement of receptors and plays a role in the activation of other protein tyrosine kinase (PTK) families. Receptor clustering or dimerization leads to recruitment of SRC to the receptor complexes where it phosphorylates the tyrosine residues within the receptor cytoplasmic domains. Plays an important role in the regulation of cytoskeletal organization through phosphorylation of specific substrates such as AFAP1. Phosphorylation of AFAP1 allows the SRC SH2 domain to bind AFAP1 and to localize to actin filaments. Cytoskeletal reorganization is also controlled through the phosphorylation of cortactin (CTTN). When cells adhere via focal adhesions to the extracellular matrix, signals are transmitted by integrins into the cell resulting in tyrosine phosphorylation of a number of focal adhesion proteins, including PTK2/FAK1 and paxillin (PXN). In addition to phosphorylating focal adhesion proteins, SRC is also active at the sites of cell-cell contact adherens junctions and phosphorylates substrates such as beta-catenin (CTNNB1), delta-catenin (CTNND1), and plakoglobin (JUP). Another type of cell-cell junction, the gap junction, is also a target for SRC, which phosphorylates connexin-43 (GJA1). SRC is implicated in regulation of pre-mRNA-processing and phosphorylates RNA-binding proteins such as KHDRBS1. Also plays a role in PDGF-mediated tyrosine phosphorylation of both STAT1 and STAT3, leading to increased DNA binding activity of these transcription factors. Involved in the RAS pathway through phosphorylation of RASA1 and RASGRF1. Plays a role in EGF-mediated calcium-activated chloride channel activation. Required for epidermal growth factor receptor (EGFR) internalization through phosphorylation of clathrin heavy chain (CLTC and CLTCL1) at 'Tyr-1477'. Involved in beta-arrestin (ARRB1 and ARRB2) desensitization through phosphorylation and activation of ADRBK1, leading to beta-arrestin phosphorylation and internalization. Has a critical role in the stimulation of the CDK20/MAPK3 mitogen-activated protein kinase cascade by epidermal growth factor. Might be involved not only in mediating the transduction of mitogenic signals at the level of the plasma membrane but also in controlling progression through the cell cycle via interaction with regulatory proteins in the nucleus. Plays an important role in osteoclastic bone resorption in conjunction with PTK2B/PYK2. Both the formation of a SRC-PTK2B/PYK2 complex and SRC kinase activity are necessary for this function. Recruited to activated integrins by PTK2B/PYK2, thereby phosphorylating CBL, which in turn induces the activation and recruitment of phosphatidylinositol 3-kinase to the cell membrane in a signaling pathway that is critical for osteoclast function. Promotes energy production in osteoclasts by activating mitochondrial cytochrome C oxidase. Phosphorylates DDR2 on tyrosine residues, thereby promoting its subsequent autophosphorylation. Phosphorylates RUNX3 and COX2 on tyrosine residues, TNK2 on 'Tyr-284' and CBL on 'Tyr-731'. Enhances DDX58/RIG-I-elicited antiviral signaling. Phosphorylates PDPK1 at 'Tyr-9', 'Tyr-373' and 'Tyr-376'. Phosphorylates BCAR1 at 'Tyr-128'. Phosphorylates CBLC at multiple tyrosine residues, phosphorylation at 'Tyr-341' activates CBLC E3 activity. Required for podosome formation (By similarity).
- Gene Name:
- SRC
- Uniprot ID:
- P12931
- Molecular Weight:
- 59834.295 Da
- General Function:
- Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
- Specific Function:
- Catalyze oxidative C-C coupling reaction to polymerize flaviolin and form highly conjugated pigments which protect the soil bacterium from deleterious effects of UV irradiation (three isomers of biflaviolin and one triflaviolin).
- Gene Name:
- cyp158a2
- Uniprot ID:
- Q9FCA6
- Molecular Weight:
- 44354.085 Da
- General Function:
- U1 snrna binding
- Specific Function:
- Component of the spliceosomal U1 snRNP, which is essential for recognition of the pre-mRNA 5' splice-site and the subsequent assembly of the spliceosome. U1 snRNP is the first snRNP to interact with pre-mRNA. This interaction is required for the subsequent binding of U2 snRNP and the U4/U6/U5 tri-snRNP. SNRPA binds stem loop II of U1 snRNA. In a snRNP-free form (SF-A) may be involved in coupled pre-mRNA splicing and polyadenylation process. May bind preferentially to the 5'-UGCAC-3' motif on RNAs.
- Gene Name:
- SNRPA
- Uniprot ID:
- P09012
- Molecular Weight:
- 31279.365 Da
- General Function:
- Carbon-nitrogen ligase activity, with glutamine as amido-n-donor
- Uniprot ID:
- Q9ZIV5
- Molecular Weight:
- 43681.365 Da
- General Function:
- N-acetyltransferase activity
- Gene Name:
- rimL
- Uniprot ID:
- Q8ZPC0
- Molecular Weight:
- 20605.37 Da
From T3DB