(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid (CED0127906)

Record Information
Version1.0
Creation Date2026-04-06 09:08:45 UTC
Update Date2026-05-21 09:17:39 UTC
Accession NumberCHEM121196
Identification
Common Name(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid
ClassSmall Molecule
Description
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid belongs to the terpene glycosides, a subclass of prenol lipids within the organic compounds. This compound is found in or released from 13 recorded sources across several sectors. In 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 present in textiles, leather and furnishings, specifically within carpets, rugs, and synthetic textiles. Within the food, food processing and cookware sector, it is found in food packaging. Other recorded sources include medical devices in the healthcare, pharmaceuticals and veterinary products sector, and lubricants used in both industrial manufacturing and chemical processing as well as the energy, oil and gas sectors. One additional sector is also recorded. Exposure to this substance may occur through oral, inhalation, and touch routes.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry Number107551-97-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1
InChI KeyCLJGMBYGTHRUNF-SHLVDPONSA-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05mo-9242000000-7377b9e5718431b93a46Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4i-6200149000-a578d83b1d1a13720a25Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0apr-0906000000-07c32c50dd8a8820bb92Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-1900000000-7840c62d8b294f5dc2feNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-6900000000-c97e53a2ae2753790165Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0540-1927000000-9fac7976f4e7579a9eb2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1911000000-3f88ff971d21a6aa017eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-2900000000-877114a4ad9e4aa2b432Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001s-9806000000-862638e3fde2ab1951dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9200000000-8f0743245de9bb565786Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0535-9400000000-9d3b7815d38a4eb24a17Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-b60dd4e565b342cc237cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a59-4923000000-5905d3fc190a7e66dc28Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-4910000000-b7e5dc462e939a9a7a5aNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
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
5178.0Log mg/kg[2900:9200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot 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
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)1.79053
Click to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)1.79053
Click to view 3D structureSolute carrier organic anion transporter family member 1B2Q9QZX8Rattus norvegicusPredicted (SEA)2.95827
Click to view 3D structureCMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1P54751Mus musculusPredicted (SEA)4.20386
Neurotrophic factor BDNF precursor form structureClick to view 3D structureNeurotrophic factor BDNF precursor formP23560HumansPredicted (SEA)1.08989
Pleiotrophin structureClick to view 3D structurePleiotrophinP21246HumansPredicted (SEA)1.08989
Click to view 3D structureATP-binding cassette sub-family C member 3O88563Rattus norvegicusPredicted (SEA)4.12601
Click to view 3D structureMultidrug resistance associated proteinQ96QA9Homo sapiensPredicted (SEA)4.12601
Click to view 3D structureATP-binding cassette sub-family C member 2Q63120Rattus norvegicusPredicted (SEA)1.16774
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA4Canis lupus familiarisPredicted (SEA)2.17978
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA5Macaca mulattaPredicted (SEA)2.17978
Alpha-L-iduronidase structureClick to view 3D structureAlpha-L-iduronidaseP35475HumansPredicted (SEA)17.3604
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)402.169
Click to view 3D structureNPC1-like intracellular cholesterol transporter 1Q6T3U4Mus musculusPredicted (SEA)4.51525
Transient receptor potential cation channel subfamily M member 8 structureClick to view 3D structureTransient receptor potential cation channel subfamily M member 8Q7Z2W7HumansPredicted (SEA)1055.17
Gap junction beta-2 protein structureClick to view 3D structureGap junction beta-2 proteinP29033HumansPredicted (SEA)7.86277
Click to view 3D structureP-selectinQ01102Mus musculusPredicted (SEA)28.2593
Click to view 3D structureE-selectinQ00690Mus musculusPredicted (SEA)28.2593
Click to view 3D structureL-selectinP18337Mus musculusPredicted (SEA)28.2593
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)3879.07
Bone morphogenetic protein 6 structureClick to view 3D structureBone morphogenetic protein 6P22004HumansPredicted (SEA)3.73676
Platelet factor 4 structureClick to view 3D structurePlatelet factor 4P02776HumansPredicted (SEA)3.73676
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)4692.05
Isoleucine--tRNA ligase structureClick to view 3D structureIsoleucine--tRNA ligaseP56690Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)3.73676
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available