(-)-MALIC ACID
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
Synonyms: | HYDROXYSUCCINIC ACID |
Chemical Names: | 2-HYDROXYBUTANEDIOIC ACID |
CAS number: | 97-67-6 |
COE number: | 17 |
JECFA number: | 619 |
FEMA number: | 2655 |
Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
Evaluation year: | 2018 |
ADI: | No safety concern at current levels of intake when used as a flavouring agent (fifty-first meeting) |
Meeting: | 86 |
Specs Code: | R |
Comments: | Considered for specification only. |
Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF2D Structure | |
CID | 222656 |
IUPAC Name | (2S)-2-hydroxybutanedioic acid |
InChI | InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 |
InChI Key | BJEPYKJPYRNKOW-REOHCLBHSA-N |
Canonical SMILES | C(C(C(=O)O)O)C(=O)O |
Molecular Formula | C4H6O5 |
Wikipedia | Malate Ion |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 134.087 |
Hydrogen Bond Donor Count | 3 |
Hydrogen Bond Acceptor Count | 5 |
Rotatable Bond Count | 3 |
Complexity | 129.0 |
CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 B S g g A I A C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B E B Q A A A A A Q A A F I A A B 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 | 94.8 |
Monoisotopic Mass | 134.022 |
Exact Mass | 134.022 |
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+ | 0.7572 |
Human Intestinal Absorption | HIA- | 0.5481 |
Caco-2 Permeability | Caco2- | 0.8903 |
P-glycoprotein Substrate | Non-substrate | 0.7117 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9602 |
Non-inhibitor | 0.9676 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9675 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6921 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8812 |
CYP450 2D6 Substrate | Non-substrate | 0.9020 |
CYP450 3A4 Substrate | Non-substrate | 0.7628 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.9521 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9691 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9587 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9716 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9066 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9934 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9880 |
Non-inhibitor | 0.9665 | |
AMES Toxicity | Non AMES toxic | 0.9132 |
Carcinogens | Non-carcinogens | 0.8138 |
Fish Toxicity | High FHMT | 0.5431 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.8367 |
Honey Bee Toxicity | High HBT | 0.6290 |
Biodegradation | Ready biodegradable | 0.9522 |
Acute Oral Toxicity | III | 0.8028 |
Carcinogenicity (Three-class) | Non-required | 0.7593 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | 0.2767 | LogS |
Caco-2 Permeability | -0.9145 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.6100 | LD50, mol/kg |
Fish Toxicity | 2.3205 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.7401 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic acids and derivatives |
Class | Hydroxy acids and derivatives |
Subclass | Beta hydroxy acids and derivatives |
Intermediate Tree Nodes | Not available |
Direct Parent | Beta hydroxy acids and derivatives |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Short-chain hydroxy acid - Beta-hydroxy acid - Fatty acid - Dicarboxylic acid or derivatives - Alpha-hydroxy acid - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
From ClassyFire