(2r,3s,4r,5r)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid (CED0096948)

Record Information
Version1.0
Creation Date2026-08-18 02:51:34 UTC
Update Date2026-08-18 02:51:34 UTC
Accession NumberCHEM149291
Identification
Common Name(2r,3s,4r,5r)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
ClassSmall Molecule
Description
(2r,3s,4r,5r)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid and derivative has the chemical formula C10H19NO8 and an average molecular weight of 281.26 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H19NO8
Average Molecular Mass281.260 g/mol
Monoisotopic Mass281.111 g/mol
CAS Registry Number20858-86-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1
InChI KeyZQTHOIGMSJMBLM-BUJSFMDZSA-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
3942.0Log mg/kg[2200:7000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure6-phosphogluconolactonaseQ9GRG6Trypanosoma bruceiPredicted (SEA)0.0778492
Ribose-5-phosphate isomerase B structureClick to view 3D structureRibose-5-phosphate isomerase BP9WKD7Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)0.0778492
Click to view 3D structureFructose-bisphosphate aldolase, glycosomalP07752Trypanosoma brucei bruceiPredicted (SEA)0.467095
Click to view 3D structureGlucose-6-phosphate isomeraseQ9N1E2Oryctolagus cuniculusPredicted (SEA)0.389246
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)30.6726
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)2.17978
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)22.1092
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)408.241
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)407.852
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)218.211
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)216.032
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)4153.02
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)40.0145
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)225.763
Click to view 3D structureS-ribosylhomocysteine lyaseP45578Escherichia coli K-12Predicted (SEA)12.7673
Click to view 3D structureS-ribosylhomocysteine lyaseQ9Z5X1Vibrio campbelliiPredicted (SEA)12.7673
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)53.4824
Click to view 3D structure3-isopropylmalate dehydrogenaseQ5SIY4Thermus thermophilusPredicted (SEA)0.622794
Click to view 3D structure6-phosphogluconate dehydrogenase, decarboxylating, putativeP31072Trypanosoma bruceiPredicted (SEA)2.64687
Click to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)5.91654
Click to view 3D structureFructose-bisphosphate aldolase AP00883Oryctolagus cuniculusPredicted (SEA)2.49118
Click to view 3D structurePeptidyl-glycine alpha-amidating monooxygenaseP19021HumansPredicted (SEA)723.842
Click to view 3D structureArabinose 5-phosphate isomerase KdsDQ5NGP7Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)Predicted (SEA)3.42537
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)5009.13
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)17.6718
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available