(e)-n-[(2s,3r,4r,5r,6r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide (CED0301303)

Record Information

Version

1.0

Creation Date

2026-08-31 16:25:47 UTC

Update Date

2026-08-31 16:25:47 UTC

SynCED ID

CED0301303

Secondary Accession Numbers

CHEM346893

Identification

Common Name

Class

Small Molecule

Description

(e)-n-[(2s,3r,4r,5r,6r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide is a compound with the formula C30H46N4O16. With an average molecular weight of 718.70 g/mol, (e)-n-[(2s,3r,4r,5r,6r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆N₄O₁₆

Average Molecular Mass

Not Available

Monoisotopic Mass

718.291 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)CC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O

InChI Identifier

InChI=1S/C30H46N4O16/c1-11(2)5-4-6-16(38)32-19-23(43)20(40)14(47-29(19)50-28-18(31-12(3)36)22(42)21(41)15(10-35)48-28)9-13(37)26-24(44)25(45)27(49-26)34-8-7-17(39)33-30(34)46/h4,6-8,11,13-15,18-29,35,37,40-45H,5,9-10H2,1-3H3,(H,31,36)(H,32,38)(H,33,39,46)/b6-4+/t13?,14-,15-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28-,29+/m1/s1

InChI Key

ZHSGGJXRNHWHRS-VIDYELAYSA-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

Not Available

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
5013.0 Log mg/kg [2800:8900]	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

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

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	Ribonuclease pancreatic	P61823	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.368 Applicability Domain 0.368 Statistical Significance 3.80e-04 Supporting Reference Compounds 1 E-value 2.95827
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.394 Statistical Significance 0.0034 Supporting Reference Compounds 44 E-value 26.3909
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.394 Statistical Significance 0.0012 Supporting Reference Compounds 38 E-value 9.26406
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	P0A6W3	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.39 Statistical Significance 1.30e-04 Supporting Reference Compounds 2 E-value 1.01204
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	E2QF15	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.342 Statistical Significance 1.70e-04 Supporting Reference Compounds 1 E-value 1.32344
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.341 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.341 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	P2Y purinoceptor 14	Q15391	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.394 Statistical Significance 0.0013 Supporting Reference Compounds 49 E-value 9.9647
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.327 Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	P0C1R8	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.381 Statistical Significance 1.10e-04 Supporting Reference Compounds 3 E-value 0.856341
Click to view 3D structure	P2Y purinoceptor 2	P41232	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.337 Statistical Significance 8.80e-04 Supporting Reference Compounds 2 E-value 6.85073
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.348 Statistical Significance 0.0014 Supporting Reference Compounds 36 E-value 10.5875
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	P9WMW7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Beta-1,4-galactosyltransferase 1	P08037	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.348 Statistical Significance 2.10e-04 Supporting Reference Compounds 2 E-value 1.63483
Click to view 3D structure	Killer cell lectin-like receptor subfamily B member 1A	P27471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.375 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	Q03521	Bacillus subtilis (strain 168)	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.344 Statistical Significance 0.0011 Supporting Reference Compounds 12 E-value 8.71911
Click to view 3D structure	Solute carrier family 28 member 3	Q9HAS3	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.447 Statistical Significance 0.0018 Supporting Reference Compounds 3 E-value 14.1686
Click to view 3D structure	Phospho-N-acetylmuramoyl-pentapeptide-transferase	O66465	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.291 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Cytidine deaminase	P32320	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.447 Statistical Significance 8.80e-04 Supporting Reference Compounds 4 E-value 6.85073
Click to view 3D structure	Alpha 1,4 galactosyltransferase	Q8KHJ3	Neisseria meningitidis	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.274 Low confidence Statistical Significance 7.40e-04 Supporting Reference Compounds 1 E-value 5.76084
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P14769	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.274 Low confidence Statistical Significance 7.40e-04 Supporting Reference Compounds 1 E-value 5.76084
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.344 Statistical Significance 0.0043 Supporting Reference Compounds 21 E-value 33.1638
Click to view 3D structure	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	Q9H3H5	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 3.10e-04 Supporting Reference Compounds 1 E-value 2.41333
Click to view 3D structure	Ribonuclease pancreatic	P07998	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.256 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 1 E-value 32.7745