5-methylsulfanylpentanoic acid (CED0193972)

Record Information
Version1.0
Creation Date2026-08-23 06:20:03 UTC
Update Date2026-08-23 06:20:03 UTC
Accession NumberCHEM228432
Identification
Common Name5-methylsulfanylpentanoic acid
ClassSmall Molecule
Description
5-methylsulfanylpentanoic acid is an organic compound with the formula C6H12O2S and an average molecular weight of 148.23 g/mol. 5-methylsulfanylpentanoic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This substance has been identified in one recorded source associated with food, food processing, and cookware, specifically during the preparation of wort.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC6H12O2S
Average Molecular Mass148.230 g/mol
Monoisotopic Mass148.056 g/mol
CAS Registry Number69082-95-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C6H12O2S/c1-9-5-3-2-4-6(7)8/h2-5H2,1H3,(H,7,8)
InChI KeyANODPCBOJOJJDK-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3740.0Log mg/kg[2100:6700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
550Preparation Of WortFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)8.25202
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)11.2881
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)0.233548
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)10.3539
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)0.311397
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)23.6662
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)7.39568
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)30.7504
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)4.82665
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)22.6541
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)4.28171
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)20.7079
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)4.9045
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)1.01204
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)0.934191
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)4.28171
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)18.061
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)3.73676
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)208.636
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)0.856341
Fatty acid-binding protein, heart structureClick to view 3D structureFatty acid-binding protein, heartP05413HumansPredicted (SEA)5.99439
Click to view 3D structureSuccinate receptor 1Q99MT6Mus musculusPredicted (SEA)0.622794
Fatty acid-binding protein 5 structureClick to view 3D structureFatty acid-binding protein 5Q01469HumansPredicted (SEA)4.35956
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)62.2794
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)98.4793
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available