monensin (CED0002254)

Record Information
Version1.0
Creation Date2016-06-03 11:30:05 UTC
Update Date2026-05-14 19:09:35 UTC
SynCED IDCED0002254
Secondary Accession Numbers
  • CHEM043971
Identification
Common Namemonensin
ClassSmall Molecule
Description
Monensin is a chemical compound with the formula C36H62O11. monensin belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 670.88 g/mol, monensin is a heavy molecule. This compound is found in or released from four recorded sources: healthcare, pharmaceuticals & veterinary products (antibiotics), electrical & electronic equipment (gas filled discharge tubes with solid cathode), food, food processing & cookware (preparation of wine or sparkling wine), and household cleaning & consumer products (non electric simulated smoking devices). Recorded exposure routes for monensin include inhalation and oral. Regarding its health effects, monensin is used as a treatment for coccidiosis (PMC6696283).
Contaminant Type
  • Human Neurotoxin
Chemical Structure
Synonyms
ValueSource
Monensin-a-sodium complexMeSH
RumensinMeSH
Monensin a sodium complexMeSH
Monensin monosodium saltMeSH
MonensinMeSH
Monensin sodiumMeSH
Chemical FormulaC36H62O11
Average Molecular Mass670.881 g/mol
Monoisotopic Mass670.429 g/mol
CAS Registry Number17090-79-8
IUPAC Name(2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-[(2S,2'S,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
Traditional Name(2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-[(2S,2'S,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
SMILES[H][C@](C)(C(O)=O)[C@@]([H])(OC)[C@@]([H])(C)[C@@]1([H])O[C@@]2(CC[C@@](C)(O2)[C@@]2([H])CC[C@](CC)(O2)[C@@]2([H])O[C@@]([H])(C[C@@]2([H])C)[C@@]2([H])O[C@@](O)(CO)[C@]([H])(C)C[C@]2([H])C)C[C@]([H])(O)[C@@]1([H])C
InChI IdentifierInChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,36-/m0/s1
InChI KeyGAOZTHIDHYLHMS-GDMSFIFLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHeterocyclic fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Ketal
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Oxane
  • Tetrahydrofuran
  • Hemiacetal
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0063 g/LALOGPS
logP2.7ALOGPS
logP4.82ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.24ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area153.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity172.38 m³·mol⁻¹ChemAxon
Polarizability73.78 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zg0-0911018000-2000451e1321518d02fbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pbd-2916283000-4564796f13a29238d166Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3901000000-5aaa9f062dd52b9814f8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-0920004000-80275a635e366bef8eaeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uds-2201619000-28c026f4b02caef284dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00n0-4930000000-24988509267f02eec985Not AvailableView Spectrum
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
coccidiosis?is_treatment_forNot AvailablePMC6696283
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000306Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwareNot Available
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.465
Statistical Significance
0.6837
Supporting Reference Compounds
823
E-value
5322.4
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.465
Statistical Significance
0.6809
Supporting Reference Compounds
686
E-value
5300.52
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.465
Statistical Significance
0.7479
Supporting Reference Compounds
1103
E-value
5822.5
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.465
Statistical Significance
0.7506
Supporting Reference Compounds
955
E-value
5843.13
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.465
Statistical Significance
0.484
Supporting Reference Compounds
386
E-value
3767.75
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.465
Statistical Significance
0.8969
Supporting Reference Compounds
1130
E-value
6981.99
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.465
Statistical Significance
0.5734
Supporting Reference Compounds
425
E-value
4463.87
Click to view 3D structureAlpha-1D adrenergic receptorP25100HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.465
Statistical Significance
0.4496
Supporting Reference Compounds
258
E-value
3500.26
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.465
Statistical Significance
0.7565
Supporting Reference Compounds
861
E-value
5889.22
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.465
Statistical Significance
0.6442
Supporting Reference Compounds
536
E-value
5015.36
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.465
Statistical Significance
0.5482
Supporting Reference Compounds
340
E-value
4268.08
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.465
Statistical Significance
0.6636
Supporting Reference Compounds
487
E-value
5166.39
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.465
Statistical Significance
0.6198
Supporting Reference Compounds
541
E-value
4825.17
Click to view 3D structure5-hydroxytryptamine receptor 1BP28564Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.465
Statistical Significance
0.3183
Supporting Reference Compounds
154
E-value
2478.25
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.465
Statistical Significance
0.3889
Supporting Reference Compounds
208
E-value
3027.48
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.465
Statistical Significance
0.2563
Supporting Reference Compounds
130
E-value
1995.12
Eukaryotic initiation factor 4A-I structureClick to view 3D structureEukaryotic initiation factor 4A-IP60843Mus musculusPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.193 Low confidence
Statistical Significance
7.60e-04
Supporting Reference Compounds
2
E-value
5.91654
Sodium/potassium-transporting ATPase subunit alpha-1 structureClick to view 3D structureSodium/potassium-transporting ATPase subunit alpha-1P05024Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.187 Low confidence
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
V-type proton ATPase subunit S1 structureClick to view 3D structureV-type proton ATPase subunit S1Q15904HumansPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.202 Low confidence
Statistical Significance
2.40e-04
Supporting Reference Compounds
2
E-value
1.86838
Click to view 3D structureNicotinic acetylcholine receptor alpha1 subunitO46128Heliothis virescensPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.178 Low confidence
Statistical Significance
0.0027
Supporting Reference Compounds
1
E-value
20.7079
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.186 Low confidence
Statistical Significance
0.7005
Supporting Reference Compounds
154
E-value
5453.42
Serine/threonine-protein phosphatase 2A activator structureClick to view 3D structureSerine/threonine-protein phosphatase 2A activatorQ15257HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.21 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
3
E-value
9.88685
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.178 Low confidence
Statistical Significance
0.4644
Supporting Reference Compounds
54
E-value
3615.24
Ras-related protein Rap-1A structureClick to view 3D structureRas-related protein Rap-1AP62834HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.214 Low confidence
Statistical Significance
6.00e-05
Supporting Reference Compounds
3
E-value
0.467095
Click to view 3D structureRyanodine receptor 2Q8WN72Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.169 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.9471
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMonensin
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID28263
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available