GELLAN GUM
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | GELLAN GUM |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 71010-52-1 |
| Regnum |
172.665 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3609400 |
| IUPAC Name | 2-hydroxypropanoic acid;iron |
| InChI | InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6); |
| InChI Key | DEQJBORXLQWRGV-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)O)O.CC(C(=O)O)O.[Fe] |
| Molecular Formula | C6H12FeO6 |
| Wikipedia | ferrous lactate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.001 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 141.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O A A A A A A 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 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 C 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 A A A A A A A Q A A A A A A B 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 | 115.0 |
| Monoisotopic Mass | 235.998 |
| Exact Mass | 235.998 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7673 |
| Human Intestinal Absorption | HIA+ | 0.6820 |
| Caco-2 Permeability | Caco2- | 0.8499 |
| P-glycoprotein Substrate | Non-substrate | 0.7206 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9661 |
| Non-inhibitor | 0.9696 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9662 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8238 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8538 |
| CYP450 2D6 Substrate | Non-substrate | 0.9095 |
| CYP450 3A4 Substrate | Non-substrate | 0.7095 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9631 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8568 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9457 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9605 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9513 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9901 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9925 |
| Non-inhibitor | 0.9649 | |
| AMES Toxicity | Non AMES toxic | 0.9214 |
| Carcinogens | Non-carcinogens | 0.5825 |
| Fish Toxicity | High FHMT | 0.6021 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9224 |
| Honey Bee Toxicity | High HBT | 0.6372 |
| Biodegradation | Ready biodegradable | 0.8581 |
| Acute Oral Toxicity | III | 0.7099 |
| Carcinogenicity (Three-class) | Non-required | 0.8063 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1467 | LogS |
| Caco-2 Permeability | -0.2321 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5074 | LD50, mol/kg |
| Fish Toxicity | 2.7399 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2107 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Alpha hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Alpha-hydroxy acid - Secondary alcohol - Organic transition metal salt - Monocarboxylic acid or derivatives - 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 alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. |
From ClassyFire