Glucono-delta-lactone

Relevant Data

Food Additives Approved in the United States

Food Additives Approved by WHO:

General Information

Chemical nameGlucono-delta-lactone
E No.E 575
INS.575
CAS number90-80-2
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
  • Unripened cheese excluding products falling in category 16 (1.7.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis , only mozzarella
  • Ripened cheese (1.7.2)(legislation:1129/2011, applicable as from 01/06/2013)

  • Whey cheese (1.7.4)(legislation:1129/2011, applicable as from 01/06/2013)

  • Canned or bottled fruit and vegetables (4.2.3)(legislation:1129/2011, applicable as from 01/06/2013)

  • Fresh pasta (6.4.1)(legislation:1129/2011, applicable as from 01/06/2013)

  • Fresh pre-cooked pasta (6.4.3)(legislation:1129/2011, applicable as from 01/06/2013)

  • Table-Top Sweeteners in liquid form (11.4.1)(legislation:1129/2011, applicable as from 01/06/2013)

  • Table-Top Sweeteners in powder form (11.4.2)(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
  • Cheese products (excluding products falling in category 16) (1.7.6)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis , only ripened products
  • 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)
  • ML = 5000 mg/kg , only biscuits and rusks
  • 90 As a residue in the meat

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID7027
IUPAC Name(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
InChIInChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
InChI KeyPHOQVHQSTUBQQK-SQOUGZDYSA-N
Canonical SMILESC(C1C(C(C(C(=O)O1)O)O)O)O
Molecular FormulaC6H10O6
Wikipediagluconolactone

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight178.14
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Complexity181.0
CACTVS Substructure Key Fingerprint A A A D c c 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 k 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 B 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 Y A A A A C Q A A F I A A D A A H K b A R 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 Area107.0
Monoisotopic Mass178.048
Exact Mass178.048
XLogP3None
XLogP3-AA-2.0
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count12
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
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+0.5748
Human Intestinal AbsorptionHIA-0.6673
Caco-2 PermeabilityCaco2-0.8709
P-glycoprotein SubstrateNon-substrate0.6469
P-glycoprotein InhibitorNon-inhibitor0.9477
Non-inhibitor0.9759
Renal Organic Cation TransporterNon-inhibitor0.8928
Distribution
Subcellular localizationMitochondria0.7488
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8421
CYP450 2D6 SubstrateNon-substrate0.8852
CYP450 3A4 SubstrateNon-substrate0.6784
CYP450 1A2 InhibitorNon-inhibitor0.9831
CYP450 2C9 InhibitorNon-inhibitor0.9724
CYP450 2D6 InhibitorNon-inhibitor0.9668
CYP450 2C19 InhibitorNon-inhibitor0.9771
CYP450 3A4 InhibitorNon-inhibitor0.9594
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9800
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9764
Non-inhibitor0.9507
AMES ToxicityNon AMES toxic0.5908
CarcinogensNon-carcinogens0.9631
Fish ToxicityLow FHMT0.9283
Tetrahymena Pyriformis ToxicityLow TPT0.8578
Honey Bee ToxicityHigh HBT0.6506
BiodegradationReady biodegradable0.9489
Acute Oral ToxicityIV0.6078
Carcinogenicity (Three-class)Non-required0.7691

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility0.6782LogS
Caco-2 Permeability-0.2868LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.0920LD50, mol/kg
Fish Toxicity2.3991pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.2167pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbohydrates and carbohydrate conjugates
Intermediate Tree NodesMonosaccharides - Hexoses
Direct ParentGluconolactones
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
SubstituentsGluconolactone - Delta valerolactone - Delta_valerolactone - Oxane - Carboxylic acid ester - Lactone - Secondary alcohol - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Polyol - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Carbonyl group - Aliphatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group.

From ClassyFire

Targets

Target Details

Lactase-phlorizin hydrolase

General Function:
Transferase activity
Specific Function:
LPH splits lactose in the small intestine.
Gene Name:
LCT
Uniprot ID:
P09848
Molecular Weight:
218584.77 Da

From T3DB