Nonanal
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Basic Info
| Common Name | Nonanal(F05276) |
| 2D Structure | |
| Description | Nonanal is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. |
| FRCD ID | F05276 |
| CAS Number | 124-19-6 |
| PubChem CID | 31289 |
| Formula | C9H18O |
| IUPAC Name | nonanal |
| InChI Key | GYHFUZHODSMOHU-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 |
| Canonical SMILES | CCCCCCCCC=O |
| Isomeric SMILES | CCCCCCCCC=O |
| Synonyms |
n-Nonaldehyde
NONANAL
Pelargonaldehyde
1-Nonanal
124-19-6
Nonanaldehyde
Nonyl aldehyde
Nonylic aldehyde
Nonylaldehyde
Nonaldehyde
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.242 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 69.1 |
| Monoisotopic Mass | 142.136 |
| Exact Mass | 142.136 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9851 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.8562 |
| P-glycoprotein Substrate | Non-substrate | 0.6717 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8894 |
| Non-inhibitor | 0.8900 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8839 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3433 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8205 |
| CYP450 2D6 Substrate | Non-substrate | 0.8595 |
| CYP450 3A4 Substrate | Non-substrate | 0.7271 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7096 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9372 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9645 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9645 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9876 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9015 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8058 |
| Non-inhibitor | 0.8444 | |
| AMES Toxicity | Non AMES toxic | 0.9812 |
| Carcinogens | Carcinogens | 0.5807 |
| Fish Toxicity | High FHMT | 0.8899 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9961 |
| Honey Bee Toxicity | High HBT | 0.6964 |
| Biodegradation | Ready biodegradable | 0.7513 |
| Acute Oral Toxicity | III | 0.8649 |
| Carcinogenicity (Three-class) | Non-required | 0.7426 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7656 | LogS |
| Caco-2 Permeability | 1.3690 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5199 | LD50, mol/kg |
| Fish Toxicity | -0.0883 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7013 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Analysis of changes in volatile constituents and expression of genes involved in terpenoid metabolism in oleocellosis peel. | Food Chem | 2018 Mar 15 | 29146338 |
| Changes in the Key Odorants and Aroma Profiles of Hamlin and Valencia OrangeJuices Not from Concentrate (NFC) during Chilled Storage. | J Agric Food Chem | 2018 Jul 18 | 29889522 |
| Volatile molecular markers of VOO Thermo-oxidation: Effect of heating processes, macronutrients composition, and olive ripeness on the new emitted aldehydic compounds. | Food Res Int | 2018 Apr | 29579972 |
| Volatile and key odourant compounds of Turkish Berberis crataegina fruit usingGC-MS-Olfactometry. | Nat Prod Res | 2018 Apr | 28764557 |
| Characterization of the Key Aroma Compounds in Five Varieties of Mandarins by GasChromatography-Olfactometry, Odor Activity Values, Aroma Recombination, andOmission Analysis. | J Agric Food Chem | 2017 Sep 27 | 28885016 |
| Consumer acceptance and aroma characterization of navy bean (Phaseolus vulgaris) powders prepared by extrusion and conventional processing methods. | J Sci Food Agric | 2017 Sep | 28230271 |
| Acceptability and Preference Drivers of Freshly Roasted Peanuts. | J Food Sci | 2017 Jan | 27886380 |
| Essential Oil from Flowers and Leaves of Elaeagnus Angustifolia (Elaeagnaceae): Composition, Radical Scavenging and General Toxicity Activities. | Adv Pharm Bull | 2016 Jun | 27478777 |
| Flavor and stability of milk proteins. | J Dairy Sci | 2016 Jun | 27060829 |
| Volatile Compounds Produced by Lactobacillus paracasei During Oat Fermentation. | J Food Sci | 2016 Dec | 27925257 |
| Functional Characterization of 9-/13-LOXs in Rice and Silencing Their Expressionsto Improve Grain Qualities. | Biomed Res Int | 2016 | 27403427 |
| Comparison of the neurotoxicities between volatile organic compounds and fragrantorganic compounds on human neuroblastoma SK-N-SH cells and primary cultured ratneurons. | Toxicol Rep | 2015 May 12 | 28962408 |
| Effect of pulsed electric fields on the flavour profile of red-fleshed sweetcherries (Prunus avium var. Stella). | Molecules | 2015 Mar 23 | 25806548 |
| The effect of acidification of liquid whey protein concentrate on the flavor ofspray-dried powder. | J Dairy Sci | 2014 Jul | 24792804 |
| The effect of feed solids concentration and inlet temperature on the flavor ofspray dried whey protein concentrate. | J Food Sci | 2014 Jan | 24329978 |
| Novel approach to evaluate the oxidation state of vegetable oils usingcharacteristic oxidation indicators. | J Agric Food Chem | 2014 Dec 31 | 25487776 |
| Disruption of Phthorimaea operculella (Lepidoptera: Gelechiidae) oviposition bythe application of host plant volatiles. | Pest Manag Sci | 2014 Apr | 23794160 |
| Volatile analysis of ground almonds contaminated with naturally occurring fungi. | J Agric Food Chem | 2011 Jun 8 | 21528918 |
| Effect of enzyme activity and frozen storage on jalapeño pepper volatiles byselected ion flow tube-mass spectrometry. | J Food Sci | 2010 Nov-Dec | 21535582 |
| Chemical composition and antibacterial, antifungal and antioxidant activities of the flower oil of Retama raetam (Forssk.) Webb from Tunisia. | Nat Prod Res | 2010 May | 20461625 |
Targets
- General Function:
- Vitamin d binding
- Specific Function:
- May have weak glycosidase activity towards glucuronylated steroids. However, it lacks essential active site Glu residues at positions 239 and 872, suggesting it may be inactive as a glycosidase in vivo. May be involved in the regulation of calcium and phosphorus homeostasis by inhibiting the synthesis of active vitamin D (By similarity). Essential factor for the specific interaction between FGF23 and FGFR1 (By similarity).The Klotho peptide generated by cleavage of the membrane-bound isoform may be an anti-aging circulating hormone which would extend life span by inhibiting insulin/IGF1 signaling.
- Gene Name:
- KL
- Uniprot ID:
- Q9UEF7
- Molecular Weight:
- 116179.815 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]
- General Function:
- Superoxide-generating nadph oxidase activity
- Specific Function:
- Constitutive NADPH oxidase which generates superoxide intracellularly upon formation of a complex with CYBA/p22phox. Regulates signaling cascades probably through phosphatases inhibition. May function as an oxygen sensor regulating the KCNK3/TASK-1 potassium channel and HIF1A activity. May regulate insulin signaling cascade. May play a role in apoptosis, bone resorption and lipolysaccharide-mediated activation of NFKB. May produce superoxide in the nucleus and play a role in regulating gene expression upon cell stimulation. Isoform 3 is not functional. Isoform 5 and isoform 6 display reduced activity.Isoform 4: Involved in redox signaling in vascular cells. Constitutively and NADPH-dependently generates reactive oxygen species (ROS). Modulates the nuclear activation of ERK1/2 and the ELK1 transcription factor, and is capable of inducing nuclear DNA damage. Displays an increased activity relative to isoform 1.
- Gene Name:
- NOX4
- Uniprot ID:
- Q9NPH5
- Molecular Weight:
- 66930.995 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]
- General Function:
- Sodium-independent organic anion transmembrane transporter activity
- Specific Function:
- Plays an important role in the excretion/detoxification of endogenous and exogenous organic anions, especially from the brain and kidney. Involved in the transport basolateral of steviol, fexofenadine. Transports benzylpenicillin (PCG), estrone-3-sulfate (E1S), cimetidine (CMD), 2,4-dichloro-phenoxyacetate (2,4-D), p-amino-hippurate (PAH), acyclovir (ACV) and ochratoxin (OTA).
- Gene Name:
- SLC22A8
- Uniprot ID:
- Q8TCC7
- Molecular Weight:
- 59855.585 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]