3-Oxododecanoic acid glyceride
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Oxododecanoic acid glyceride |
| CAS number | 91052-70-9 |
| COE number | 10651 |
| JECFA number | 915 |
| Flavouring type | substances |
| FL No. | 09.553 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92043681 |
| IUPAC Name | 1-hydroxypropan-2-olate;3-oxododecanoic acid |
| InChI | InChI=1S/C12H22O3.C3H7O2/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;1-3(5)2-4/h2-10H2,1H3,(H,14,15);3-4H,2H2,1H3/q;-1 |
| InChI Key | BJZAPYXFEXWQQS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCC(=O)CC(=O)O.CC(CO)[O-] |
| Molecular Formula | C15H29O5- |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 289.392 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 11 |
| Complexity | 208.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C C A A A A g A I A I C Q C A A A A A A A A A A A A A E A A A A B E B Y I A A A A Q A A E I A A B A A G I y K C 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 | 97.7 |
| Monoisotopic Mass | 289.201 |
| Exact Mass | 289.201 |
| Compound Is Canonicalized | True |
| Formal Charge | -1 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8866 |
| Human Intestinal Absorption | HIA- | 0.5431 |
| Caco-2 Permeability | Caco2+ | 0.5095 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9638 |
| Non-inhibitor | 0.7091 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9230 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7853 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8676 |
| CYP450 2D6 Substrate | Non-substrate | 0.8633 |
| CYP450 3A4 Substrate | Non-substrate | 0.6019 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7950 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8519 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8970 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8911 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7164 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9601 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9729 |
| Non-inhibitor | 0.8006 | |
| AMES Toxicity | Non AMES toxic | 0.9405 |
| Carcinogens | Non-carcinogens | 0.7214 |
| Fish Toxicity | High FHMT | 0.8236 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9558 |
| Honey Bee Toxicity | High HBT | 0.5441 |
| Biodegradation | Ready biodegradable | 0.9866 |
| Acute Oral Toxicity | III | 0.5865 |
| Carcinogenicity (Three-class) | Non-required | 0.7618 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4250 | LogS |
| Caco-2 Permeability | 0.4560 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6326 | LD50, mol/kg |
| Fish Toxicity | 2.4283 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7347 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Medium-chain keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Medium-chain keto acid - Beta-keto acid - Beta-hydroxy ketone - 1,3-dicarbonyl compound - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Primary alcohol - Alkoxide - Organic anion - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
From ClassyFire