Lactitol
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Lactitol |
| E No. | E 966 |
| INS. | 966 |
| CAS number | 585-86-4 |
| Group | No |
| Component of the group |
Group I, Additives (Group I) Group IV, Polyols (Group IV) |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 157355 |
| IUPAC Name | (2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol |
| InChI | InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 |
| InChI Key | VQHSOMBJVWLPSR-JVCRWLNRSA-N |
| Canonical SMILES | C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O |
| Molecular Formula | C12H24O11 |
| Wikipedia | lactitol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 344.313 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 8 |
| Complexity | 343.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w P 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 w g A M A C A A A B g 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 R E A I A A A A i Q A A F A A A H A A H A Y A w 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 | 201.0 |
| Monoisotopic Mass | 344.132 |
| Exact Mass | 344.132 |
| XLogP3 | None |
| XLogP3-AA | -5.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 9 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5339 |
| Human Intestinal Absorption | HIA- | 0.8588 |
| Caco-2 Permeability | Caco2- | 0.8847 |
| P-glycoprotein Substrate | Non-substrate | 0.5352 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8522 |
| Non-inhibitor | 0.9413 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8848 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6685 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8596 |
| CYP450 2D6 Substrate | Non-substrate | 0.8807 |
| CYP450 3A4 Substrate | Non-substrate | 0.6972 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9662 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9696 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9519 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9498 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9779 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9712 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9522 |
| Non-inhibitor | 0.9056 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9537 |
| Fish Toxicity | Low FHMT | 0.9464 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9062 |
| Honey Bee Toxicity | High HBT | 0.6908 |
| Biodegradation | Ready biodegradable | 0.8649 |
| Acute Oral Toxicity | IV | 0.6269 |
| Carcinogenicity (Three-class) | Non-required | 0.6861 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7983 | LogS |
| Caco-2 Permeability | -0.6394 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0508 | LD50, mol/kg |
| Fish Toxicity | 2.7090 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0654 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acyl glycosides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Disaccharide - Glycosyl compound - O-glycosyl compound - Fatty alcohol - Sugar alcohol - Oxane - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
From ClassyFire