(2s,3s,4s,5r,6r)-6-[(r)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CED0178134)

Record Information
Version1.0
Creation Date2026-08-19 05:51:54 UTC
Update Date2026-08-19 05:51:54 UTC
Accession NumberCHEM178902
Identification
Common Name(2s,3s,4s,5r,6r)-6-[(r)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
ClassSmall Molecule
Description
(2s,3s,4s,5r,6r)-6-[(r)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C14H15NO7 and an average molecular weight of 309.27 g/mol. It has been found in or released from two recorded sources: electrical and electronic equipment, specifically sparking plugs, and food, food processing and cookware, specifically the preparation of vinegar.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H15NO7
Average Molecular Mass309.270 g/mol
Monoisotopic Mass309.085 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C14H15NO7/c15-6-8(7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,8-12,14,16-18H,(H,19,20)/t8-,9-,10-,11+,12-,14+/m0/s1
InChI KeyXLSLFPQAPYONPW-WHUHBCJBSA-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
5764.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
533Sparking PlugsElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureEndopolygalactyuronaseP79074Chondrostereum purpureumPredicted (SEA)0.0778492
Click to view 3D structureATP-binding cassette sub-family C member 3O88563Rattus norvegicusPredicted (SEA)0.467095
Click to view 3D structureMultidrug resistance associated proteinQ96QA9Homo sapiensPredicted (SEA)0.467095
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA4Canis lupus familiarisPredicted (SEA)0.155698
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA5Macaca mulattaPredicted (SEA)0.155698
Alpha-L-iduronidase structureClick to view 3D structureAlpha-L-iduronidaseP35475HumansPredicted (SEA)1.32344
Click to view 3D structureNPC1-like intracellular cholesterol transporter 1Q6T3U4Mus musculusPredicted (SEA)0.233548
Click to view 3D structureATP-binding cassette sub-family C member 2Q63120Rattus norvegicusPredicted (SEA)0.389246
Click to view 3D structureOligo-1,6-glucosidase IMA1P53051Saccharomyces cerevisiae S288cPredicted (SEA)16.0369
Click to view 3D structureMuscarinic receptor 4Q8VH25Cavia porcellusPredicted (SEA)8.48557
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)1648.15
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)1318.92
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)1242.94
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)1183.46
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)1618.02
Click to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)147.68
Click to view 3D structureSolute carrier organic anion transporter family member 1B2Q9QZX8Rattus norvegicusPredicted (SEA)4.67095
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)576.006
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)349.621
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)15.492
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)5.99439
Click to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)5.99439
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)919.399
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)5347.93
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)853.85
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available