N-[(2s,3r,4r,6r)-5-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2r,4r,5r,6r)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CED0073712)

Record Information

Version

1.0

Creation Date

2026-08-20 06:57:20 UTC

Update Date

2026-08-20 06:57:20 UTC

SynCED ID

CED0073712

Secondary Accession Numbers

CHEM202490

Identification

Common Name

Class

Small Molecule

Description

N-[(2s,3r,4r,6r)-5-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2r,4r,5r,6r)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C20H37N3O14. With an average molecular weight of 543.50 g/mol, N-[(2s,3r,4r,6r)-5-[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2r,4r,5r,6r)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₇N₃O₁₄

Average Molecular Mass

543.500 g/mol

Monoisotopic Mass

543.228 g/mol

CAS Registry Number

61240-62-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C20H37N3O14/c1-5(27)23-11-15(31)17(36-19-10(22)13(29)12(28)6(2-24)34-19)8(4-26)35-20(11)37-16-7(3-25)33-18(32)9(21)14(16)30/h6-20,24-26,28-32H,2-4,21-22H2,1H3,(H,23,27)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,18-,19+,20+/m1/s1

InChI Key

HGNQXZLWHDQLRE-XADFZESNSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

white colour ?
tasteless taste ?
odorless odour ?
pink colour ?
opaque colour ?
yellowish colour ?
yellowish green colour ?

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
7786.0 Log mg/kg [4400:14000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
Wound Infection	Not Available	Not Available	Not Available	PMC10610124
Intestinal inflammation	Associated With?	increase	Not Available	PMC13415242

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	PMC12013555
CEDs01083	Pharmaceutical	Healthcare, pharmaceuticals & veterinary products	PMC12930551
CEDs01144	Food	Food, food processing & cookware	PMC12930551
CEDs01183	Wheat	Food, food processing & cookware	PMC10382633 , PMC10382633
CEDs01188	Flour	Food, food processing & cookware	PMC10382633
CEDs01248	Wheat Flour	Food, food processing & cookware	PMC10382633
CEDs01262	Edible Coatings	Food, food processing & cookware	PMC12629704
CEDs01405	Edible Films	Food, food processing & cookware	PMC7917627
CEDs01494	Edible Film	Food, food processing & cookware	PMC10007281 , PMC11941983
CEDs01597	Food Emulsions	Food, food processing & cookware	PMC12629704
CEDs01669	Fresh Vegetables	Food, food processing & cookware	PMC8003668
CEDs01732	Wheat Dough	Food, food processing & cookware	PMC10382633 , PMC10382633
CEDs01801	Food Packaging	Packaging	PMC12986814 , PMC12986814
CEDs01830	Packaging Material	Packaging	PMC9735231
CEDs01831	Packaging Films	Packaging	PMC12986814
CEDs01833	Food Packaging Films	Packaging	PMC9415850 , PMC13258682
CEDs01863	Active Packaging	Packaging	PMC12986814
CEDs01873	Packaging Systems	Packaging	PMC12986814
CEDs01929	Bioplastic	Industrial manufacturing & chemical processing	PMC9693780
CEDs01983	Bioplastic Film	Industrial manufacturing & chemical processing	PMC11902478
CEDs02255	Water	Aquatic systems & sediments	PMC9959150 , PMC10870383
CEDs02306	Synthetic Seawater	Aquatic systems & sediments	PMC12947212
CEDs02422	Marine Organisms	Aquatic systems & sediments	PMC13093888
CEDs02744	Concrete	Building & Construction	PMC11990280
CEDs02944	Home	Household items	PMC12930551

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.343 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.343 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Human immunodeficiency virus type 1 REV	Q77Y21	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.448 Statistical Significance 7.00e-05 Supporting Reference Compounds 4 E-value 0.544945
Click to view 3D structure	Endo-beta-N-acetylglucosaminidase	Q9ZB22	Arthrobacter protophormiae	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.315 Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Alpha-amylase	Q7M328	Sus scrofa domesticus	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.31 Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.307 Statistical Significance 2.80e-04 Supporting Reference Compounds 1 E-value 2.17978
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.347 Statistical Significance 4.20e-04 Supporting Reference Compounds 3 E-value 3.26967
Click to view 3D structure	Gap junction beta-2 protein	P29033	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.367 Statistical Significance 1.00e-04 Supporting Reference Compounds 2 E-value 0.778492
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.347 Statistical Significance 4.80e-04 Supporting Reference Compounds 4 E-value 3.73676
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	P0A6R0	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.431 Statistical Significance 7.00e-05 Supporting Reference Compounds 3 E-value 0.544945
Click to view 3D structure	Killer cell lectin-like receptor subfamily B member 1A	P27471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.309 Statistical Significance 1.10e-04 Supporting Reference Compounds 2 E-value 0.856341
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.35 Statistical Significance 0.0015 Supporting Reference Compounds 23 E-value 11.8331
Click to view 3D structure	Peptidoglycan-N-acetylglucosamine deacetylase	Q8DP63	Streptococcus pneumoniae (strain ATCC BAA-255 / R6)	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.257 Low confidence Statistical Significance 6.70e-04 Supporting Reference Compounds 1 E-value 5.2159
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 3	C3TDZ2	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.431 Statistical Significance 1.10e-04 Supporting Reference Compounds 2 E-value 0.856341
Click to view 3D structure	Gap junction alpha-1 protein	P17302	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.238 Low confidence Statistical Significance 3.20e-04 Supporting Reference Compounds 1 E-value 2.49118
Click to view 3D structure	Sialic acid-binding Ig-like lectin 7	Q9Y286	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	E-selectin	P98105	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.23 Low confidence Statistical Significance 3.80e-04 Supporting Reference Compounds 1 E-value 2.95827
Click to view 3D structure	PA-I galactophilic lectin	Q05097	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.347 Statistical Significance 7.80e-04 Supporting Reference Compounds 4 E-value 6.07224
Click to view 3D structure	N-acetylglucosamine-6-phosphate deacetylase	Q9Y303	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 9.40e-04 Supporting Reference Compounds 1 E-value 7.31783
Click to view 3D structure	Solute carrier family 28 member 3	Q9HAS3	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.233 Low confidence Statistical Significance 0.0052 Supporting Reference Compounds 3 E-value 40.6373
Click to view 3D structure	Beta-1,4-galactosyltransferase 1	P08037	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.257 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 2 E-value 22.9655
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.243 Low confidence Statistical Significance 0.3142 Supporting Reference Compounds 332 E-value 2445.87
Click to view 3D structure	Adenosine kinase	A5U4N0	Mycobacterium tuberculosis (strain ATCC 25177 / H37Ra)	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 1 E-value 60.8781
Click to view 3D structure	Galectin-4	P56470	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.35 Statistical Significance 0.0019 Supporting Reference Compounds 11 E-value 15.1027
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.31 Statistical Significance 0.0012 Supporting Reference Compounds 21 E-value 9.34191
Click to view 3D structure	Endoglucanase	P19424	Bacillus sp. (strain KSM-635)	Known	Not Available