[(3r,4s,5r,6s)-4,5,6-triacetyloxyoxan-3-yl] acetate (CED0076809)

Record Information

Version

1.0

Creation Date

2026-08-19 01:34:06 UTC

Update Date

2026-08-19 01:34:06 UTC

Accession Number

CHEM174080

Identification

Common Name

[(3r,4s,5r,6s)-4,5,6-triacetyloxyoxan-3-yl] acetate

Class

Small Molecule

Description

[(3r,4s,5r,6s)-4,5,6-triacetyloxyoxan-3-yl] acetate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C13H18O9 and an average molecular weight of 318.28 g/mol. It is found in or released from one recorded source: food, food processing & cookware, specifically in the treatment of hops.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈O₉

Average Molecular Mass

318.280 g/mol

Monoisotopic Mass

318.095 g/mol

CAS Registry Number

4049-33-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13+/m1/s1

InChI Key

MJOQJPYNENPSSS-XQHKEYJVSA-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

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5104.0	Log mg/kg	[2900:9100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
553	Treatment Of Hops	Food, food processing & cookware	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Killer cell lectin-like receptor subfamily B member 1A	P27471	Rattus norvegicus	Predicted (SEA)	12.3002
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	3064.69
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	4372.25
Click to view 3D structure	Anthrax toxin receptor 2	P58335	Humans	Predicted (SEA)	6.61718
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	49.9792
Click to view 3D structure	Dipeptidyl peptidase 1	P53634	Humans	Predicted (SEA)	1937.28
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3312.25
Click to view 3D structure	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	62.2015
Click to view 3D structure	Leukotriene C4 synthase	A6XA80	Cavia porcellus	Predicted (SEA)	10.0426
Click to view 3D structure	Beta-secretase 1	P56817	Humans	Predicted (SEA)	4560.95
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	1628.99
Click to view 3D structure	Asialoglycoprotein receptor 1	P07306	Humans	Predicted (SEA)	22.6541
Click to view 3D structure	Alpha-(1,3)-fucosyltransferase 4	P22083	Humans	Predicted (SEA)	39.0025
Click to view 3D structure	3-oxoacyl-(Acyl-carrier protein) reductase	Q8I2S7	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	39.0025
Click to view 3D structure	Latent membrane protein 1	P03230	HHV-4	Predicted (SEA)	39.0025
Click to view 3D structure	Neuraminidase	B4URF0	Influenza A virus	Predicted (SEA)	1249.79
Click to view 3D structure	Neuraminidase	P03468	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Predicted (SEA)	1384.08
Click to view 3D structure	Neuraminidase	A5Z252	Influenza A virus	Predicted (SEA)	917.842
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	647.706
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	170.023
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	258.07
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	1602.68
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	2094.69
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	305.402
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	268.58