Malic acid

Relevant Data

Flavouring Substances Approved by European Union:

  • l-Malic acid [show]

Food Additives Approved by WHO:

General Information

Chemical nameMalic acid
E No.E 296
INS.296
CAS number6915-15-7
GroupNo
Component of the group Group I, Additives (Group I)

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):
category(ies) Individual restriction(s)/exception(s) footnote
  • Peeled, cut and shredded fruit and vegetables (4.1.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis , only prepacked unprocessed and peeled potatoes only
  • Canned or bottled fruit and vegetables (4.2.3)(legislation:1129/2011, applicable as from 01/06/2013)

  • Extra jam and extra jelly as defined by Directive 2001/113/EC (4.2.5.1)(legislation:1129/2011, applicable as from 01/06/2013)

  • Jam, jellies and marmalades and sweetened chestnut puree as defined by Directive 2001/113/EC (4.2.5.2)(legislation:1129/2011, applicable as from 01/06/2013)

  • Other similar fruit or vegetable spreads (4.2.5.3)(legislation:1129/2011, applicable as from 01/06/2013)

  • Table-Top Sweeteners in tablets (11.4.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis
  • Processed cereal-based foods and baby foods for infants and young children as defined by Directive 2006/125/EC (13.1.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis , only processed cereal based foods and baby foods, only for pH adjustment, L(+)-form only
  • Fruit juices as defined by Directive 2001/112/EC and vegetable juices (14.1.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 3000 mg/l , only pineapple juice
  • Fruit nectars as defined by Directive 2001/112/EC and vegetable nectars and similar products (14.1.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis , only traditional Swedish and Finnish fruit syrups

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID525
IUPAC Name2-hydroxybutanedioic acid
InChIInChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
InChI KeyBJEPYKJPYRNKOW-UHFFFAOYSA-N
Canonical SMILESC(C(C(=O)O)O)C(=O)O
Molecular FormulaC4H6O5
Wikipediamalic acid

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight134.087
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Complexity129.0
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 Area94.8
Monoisotopic Mass134.022
Exact Mass134.022
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.7572
Human Intestinal AbsorptionHIA-0.5481
Caco-2 PermeabilityCaco2-0.8903
P-glycoprotein SubstrateNon-substrate0.7117
P-glycoprotein InhibitorNon-inhibitor0.9602
Non-inhibitor0.9676
Renal Organic Cation TransporterNon-inhibitor0.9675
Distribution
Subcellular localizationMitochondria0.6921
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8812
CYP450 2D6 SubstrateNon-substrate0.9020
CYP450 3A4 SubstrateNon-substrate0.7628
CYP450 1A2 InhibitorNon-inhibitor0.9521
CYP450 2C9 InhibitorNon-inhibitor0.9691
CYP450 2D6 InhibitorNon-inhibitor0.9587
CYP450 2C19 InhibitorNon-inhibitor0.9716
CYP450 3A4 InhibitorNon-inhibitor0.9066
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9934
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9880
Non-inhibitor0.9665
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8138
Fish ToxicityHigh FHMT0.5431
Tetrahymena Pyriformis ToxicityLow TPT0.8367
Honey Bee ToxicityHigh HBT0.6290
BiodegradationReady biodegradable0.9522
Acute Oral ToxicityIII0.8028
Carcinogenicity (Three-class)Non-required0.7593

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility0.2767LogS
Caco-2 Permeability-0.9145LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6100LD50, mol/kg
Fish Toxicity2.3205pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7401pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassHydroxy acids and derivatives
SubclassBeta hydroxy acids and derivatives
Intermediate Tree NodesNot available
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsShort-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
DescriptionThis 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