(4r)-4-[[(2s,3r)-2-[[(2r)-2-[(2r,3r,4r,5s,6s)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid (CED0275516)

Record Information

Version

1.0

Creation Date

2026-08-30 02:21:29 UTC

Update Date

2026-08-30 02:21:29 UTC

SynCED ID

CED0275516

Secondary Accession Numbers

CHEM320762

Identification

Common Name

(4r)-4-[[(2s,3r)-2-[[(2r)-2-[(2r,3r,4r,5s,6s)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid

Class

Small Molecule

Description

(4r)-4-[[(2s,3r)-2-[[(2r)-2-[(2r,3r,4r,5s,6s)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid is a chemical compound with the formula C20H34N4O12. With an average molecular weight of 522.50 g/mol, (4r)-4-[[(2s,3r)-2-[[(2r)-2-[(2r,3r,4r,5s,6s)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid is a heavy molecule. This substance has been found in or released from one recorded source, specifically building and construction ceilings.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄N₄O₁₂

Average Molecular Mass

Not Available

Monoisotopic Mass

522.217 g/mol

CAS Registry Number

105579-86-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)O

InChI Identifier

InChI=1S/C20H34N4O12/c1-7(26)13(19(33)23-10(17(21)31)4-5-12(28)29)24-18(32)8(2)35-16-14(22-9(3)27)20(34)36-11(6-25)15(16)30/h7-8,10-11,13-16,20,25-26,30,34H,4-6H2,1-3H3,(H2,21,31)(H,22,27)(H,23,33)(H,24,32)(H,28,29)/t7-,8-,10-,11+,13+,14-,15-,16-,20-/m1/s1

InChI Key

JJSYIUAIQSRVQR-FMRMNBRWSA-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

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
CEDs000495	Ceilings?Ceilings in built environments can be a source of synthetic chemical contamination due to the materials used in their construction and finishes.	Building & Construction	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	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

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 0.338 Applicability Domain 0.338 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 0.338 Applicability Domain 0.338 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Caspase-8	Q14790	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.354 Statistical Significance 0.007 Supporting Reference Compounds 38 E-value 54.4166
Click to view 3D structure	SPRY domain-containing SOCS box protein 2	Q99619	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.316 Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.935
Click to view 3D structure	Disks large homolog 4	P78352	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.298 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 1 E-value 38.6132
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.333 Statistical Significance 0.0179 Supporting Reference Compounds 125 E-value 139.739
Click to view 3D structure	Frizzled-1	Q08463	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.314 Statistical Significance 0.0104 Supporting Reference Compounds 2 E-value 81.041
Click to view 3D structure	Frizzled-2	Q08464	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.314 Statistical Significance 0.0104 Supporting Reference Compounds 2 E-value 81.041
Click to view 3D structure	Proteasome component C5	P23724	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 0.0104 Supporting Reference Compounds 1 E-value 80.7296
Click to view 3D structure	Kelch-like protein 3	Q9UH77	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 0.0064 Supporting Reference Compounds 1 E-value 49.59
Click to view 3D structure	Tumor susceptibility gene 101 protein	Q99816	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.275 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 1 E-value 38.6132
Click to view 3D structure	Frizzled-2	Q14332	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.314 Statistical Significance 0.0069 Supporting Reference Compounds 2 E-value 53.8717
Click to view 3D structure	Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3	Q5TCQ9	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 0.0129 Supporting Reference Compounds 1 E-value 100.659
Click to view 3D structure	Ribonucleoside-diphosphate reductase large subunit	P07742	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.272 Low confidence Statistical Significance 0.0149 Supporting Reference Compounds 1 E-value 116.229
Click to view 3D structure	Caspase-1	P29466	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.333 Statistical Significance 0.0185 Supporting Reference Compounds 46 E-value 144.177
Click to view 3D structure	Caspase-7	P55210	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.333 Statistical Significance 0.0124 Supporting Reference Compounds 38 E-value 96.2995
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.289 Low confidence Statistical Significance 0.0961 Supporting Reference Compounds 400 E-value 748.287
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.289 Low confidence Statistical Significance 0.0573 Supporting Reference Compounds 198 E-value 445.92
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.289 Low confidence Statistical Significance 0.0512 Supporting Reference Compounds 136 E-value 398.977
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.289 Low confidence Statistical Significance 0.0712 Supporting Reference Compounds 269 E-value 553.975
Click to view 3D structure	Stromelysin-2	P09238	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.289 Low confidence Statistical Significance 0.0181 Supporting Reference Compounds 30 E-value 141.218
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.289 Low confidence Statistical Significance 0.06 Supporting Reference Compounds 176 E-value 467.485
Click to view 3D structure	Adenomatous polyposis coli protein	P25054	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 0.0186 Supporting Reference Compounds 1 E-value 144.488
Click to view 3D structure	P-selectin	Q01102	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.264 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 3 E-value 1.86838
Click to view 3D structure	E-selectin	Q00690	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.264 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 1 E-value 1.86838