(2S,3S,4S,5R)-6-Benzoyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CED0145539)

Record Information
Version1.0
Creation Date2026-04-06 09:33:22 UTC
Update Date2026-05-21 10:44:29 UTC
SynCED IDCED0145539
Secondary Accession Numbers
  • CHEM121745
Identification
Common Name(2S,3S,4S,5R)-6-Benzoyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
ClassSmall Molecule
Description
(2S,3S,4S,5R)-6-Benzoyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. This compound is found in or released from 13 recorded sources across several sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also present in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. In the food, food processing and cookware sector, it is linked to food packaging. Additionally, it is found in medical devices within the healthcare, pharmaceuticals and veterinary products sector. Lubricants serve as a source in both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector. One further sector is also recorded as a source. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13?/m0/s1
InChI KeyNLOPFVNXNMEEDI-XFVPOMSTSA-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
3805.0 Log mg/kg [2100:6800]RatLD50oralpredictedNot AvailableNot 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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endopolygalactyuronase structureClick to view 3D structureEndopolygalactyuronaseP79074Chondrostereum purpureumPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.352
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structureATP-binding cassette sub-family C member 3O88563Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.329
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Click to view 3D structureMultidrug resistance associated proteinQ96QA9Homo sapiensPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.329
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Alpha-L-iduronidase structureClick to view 3D structureAlpha-L-iduronidaseP35475HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.311
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
ATP-binding cassette sub-family C member 2 structureClick to view 3D structureATP-binding cassette sub-family C member 2Q63120Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.414
Statistical Significance
3.00e-05
Supporting Reference Compounds
12
E-value
0.233548
Oligo-1,6-glucosidase IMA1 structureClick to view 3D structureOligo-1,6-glucosidase IMA1P53051Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.291 Low confidence
Statistical Significance
8.10e-04
Supporting Reference Compounds
1
E-value
6.30579
Sortase A structureClick to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
1
E-value
17.2047
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.414
Statistical Significance
0.0281
Supporting Reference Compounds
215
E-value
218.678
Acetylcholine-binding protein structureClick to view 3D structureAcetylcholine-binding proteinP58154Lymnaea stagnalisPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.362
Statistical Significance
0.002
Supporting Reference Compounds
20
E-value
15.9591
Click to view 3D structureSqualene monooxygenaseP52020Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.309
Statistical Significance
2.80e-04
Supporting Reference Compounds
12
E-value
2.17978
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.362
Statistical Significance
0.0405
Supporting Reference Compounds
203
E-value
315.289
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA4Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.265 Low confidence
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA5Macaca mulattaPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.265 Low confidence
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Fucose-binding lectin PA-IIL structureClick to view 3D structureFucose-binding lectin PA-IILQ9HYN5Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.362
Statistical Significance
1.60e-04
Supporting Reference Compounds
5
E-value
1.24559
Anthrax toxin receptor 2 structureClick to view 3D structureAnthrax toxin receptor 2P58335HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.273 Low confidence
Statistical Significance
2.40e-04
Supporting Reference Compounds
3
E-value
1.86838
Dipeptidyl peptidase 1 structureClick to view 3D structureDipeptidyl peptidase 1P53634HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.309
Statistical Significance
0.0179
Supporting Reference Compounds
44
E-value
139.584
Luciferin 4-monooxygenase structureClick to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.327
Statistical Significance
0.0418
Supporting Reference Compounds
114
E-value
325.799
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.293 Low confidence
Statistical Significance
0.0865
Supporting Reference Compounds
332
E-value
673.162
Galectin-3 structureClick to view 3D structureGalectin-3P17931HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.3
Statistical Significance
0.0016
Supporting Reference Compounds
23
E-value
12.8451
Click to view 3D structureNS3A3EZJ3Hepatitis C virusPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.309
Statistical Significance
0.0103
Supporting Reference Compounds
70
E-value
80.3404
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.414
Statistical Significance
0.0395
Supporting Reference Compounds
85
E-value
307.504
Metabotropic glutamate receptor 5 structureClick to view 3D structureMetabotropic glutamate receptor 5P41594HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.321
Statistical Significance
0.0185
Supporting Reference Compounds
89
E-value
143.943
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.254 Low confidence
Statistical Significance
5.00e-04
Supporting Reference Compounds
1
E-value
3.89246
CD44 antigen structureClick to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.254 Low confidence
Statistical Significance
5.00e-04
Supporting Reference Compounds
1
E-value
3.89246
Click to view 3D structureSolute carrier organic anion transporter family member 1B2Q9QZX8Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.253 Low confidence
Statistical Significance
5.00e-04
Supporting Reference Compounds
1
E-value
3.89246
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available