(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid (CED0189032)

Record Information
Version1.0
Creation Date2026-04-06 09:48:40 UTC
Update Date2026-08-30 03:55:54 UTC
Accession NumberCHEM122093
Identification
Common Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
ClassSmall Molecule
Description
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid belongs to the flavonoid glycosides, a subclass of flavonoids within the organic compounds. This compound, which has the formula C21H18O10 and an average molecular weight of 430.40 g/mol, is further classified under the superclass of phenylpropanoids and polyketides. The substance has been identified in or released from 13 recorded sources across several diverse sectors. Within electrical and electronic equipment, it is found in capacitors, cell phones, batteries, printed circuit boards, wires and cables, and one additional source. In the textiles, leather and furnishings sector, it is associated with synthetic textiles as well as carpets and rugs. It is also present in food packaging within the food, food processing and cookware sector, and in medical devices within the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is found in lubricants used in both energy, oil and gas, as well as industrial manufacturing and chemical processing, along with one other sector. Recorded routes of exposure for this compound include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC21H18O10
Average Molecular MassNot Available
Monoisotopic Mass430.090 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI IdentifierInChI=1S/C21H18O10/c22-13-11-7-6-10(29-21-17(26)14(23)16(25)19(31-21)20(27)28)8-12(11)30-18(15(13)24)9-4-2-1-3-5-9/h1-8,14,16-17,19,21,23-26H,(H,27,28)/t14-,16-,17+,19-,21?/m0/s1
InChI KeyFAJWSFCXQJXRMW-WQUGZTNDSA-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
2950.0Log mg/kg[1700:5200]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
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)51.6919
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)91.2393
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)79.4062
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)78.9391
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)23.0434
Pyruvate kinase PKM structureClick to view 3D structurePyruvate kinase PKMP14618HumansPredicted (SEA)4.7488
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)36.0442
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)81.2746
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)58.5426
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)27.4808
Xanthine dehydrogenase/oxidase structureClick to view 3D structureXanthine dehydrogenase/oxidaseP47989HumansPredicted (SEA)10.0426
Aldehyde dehydrogenase, mitochondrial structureClick to view 3D structureAldehyde dehydrogenase, mitochondrialP05091HumansPredicted (SEA)2.80257
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)83.8436
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)304.235
Interleukin-2 structureClick to view 3D structureInterleukin-2P60568HumansPredicted (SEA)1.63483
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)197.036
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)20.7857
Tyrosine-protein phosphatase non-receptor type 22 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 22Q9Y2R2HumansPredicted (SEA)7.86277
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)23.1991
Tyrosine-protein phosphatase non-receptor type 6 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 6P29350HumansPredicted (SEA)2.33548
Click to view 3D structureLow molecular weight protein-tyrosine phosphatase AP9WIA1Mycobacterium tuberculosisPredicted (SEA)2.02408
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)31.0618
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)39.236
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)30.0498
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)111.091
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available