D-GLUCONIC ACID
Relevant Data
Food Additives Approved by European Union:
General Information
| Mainterm | D-GLUCONIC ACID |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 526-95-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10690 |
| IUPAC Name | (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid |
| InChI | InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 |
| InChI Key | RGHNJXZEOKUKBD-SQOUGZDYSA-N |
| Canonical SMILES | C(C(C(C(C(C(=O)O)O)O)O)O)O |
| Molecular Formula | C6H12O7(gluconic acid) |
| Wikipedia | D-gluconic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.155 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Complexity | 170.0 |
| 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 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 Y A A A A A Q A A F I A A B 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 Area | 138.0 |
| Monoisotopic Mass | 196.058 |
| Exact Mass | 196.058 |
| XLogP3 | None |
| XLogP3-AA | -3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 4 |
| 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+ | 0.6092 |
| Human Intestinal Absorption | HIA+ | 0.6019 |
| Caco-2 Permeability | Caco2- | 0.8970 |
| P-glycoprotein Substrate | Non-substrate | 0.7062 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9734 |
| Non-inhibitor | 0.9708 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9443 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7130 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8600 |
| CYP450 2D6 Substrate | Non-substrate | 0.8906 |
| CYP450 3A4 Substrate | Non-substrate | 0.7270 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9521 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9597 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9376 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9802 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9918 |
| Non-inhibitor | 0.9462 | |
| AMES Toxicity | Non AMES toxic | 0.9375 |
| Carcinogens | Non-carcinogens | 0.8442 |
| Fish Toxicity | Low FHMT | 0.8154 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9782 |
| Honey Bee Toxicity | High HBT | 0.6502 |
| Biodegradation | Ready biodegradable | 0.9800 |
| Acute Oral Toxicity | IV | 0.6216 |
| Carcinogenicity (Three-class) | Non-required | 0.7983 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7810 | LogS |
| Caco-2 Permeability | -0.4776 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3220 | LD50, mol/kg |
| Fish Toxicity | 2.7976 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2270 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sugar acids and derivatives |
| Alternative Parents |
|
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Gluconic_acid - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Alpha-hydroxy acid - Fatty acyl - Fatty acid - Hydroxy acid - Monosaccharide - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Polyol - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Primary alcohol - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group. |
From ClassyFire