2-[(3-carboxy-3-sulfopropanoyl)-octadecylamino]butanedioic acid (CED0295972)

Record Information

Version

1.0

Creation Date

2026-08-31 08:32:19 UTC

Update Date

2026-08-31 08:32:19 UTC

SynCED ID

CED0295972

Secondary Accession Numbers

CHEM341509

Identification

Common Name

2-[(3-carboxy-3-sulfopropanoyl)-octadecylamino]butanedioic acid

Class

Small Molecule

Description

2-[(3-carboxy-3-sulfopropanoyl)-octadecylamino]butanedioic acid is a chemical compound with the formula C26H47NO10S. With an average molecular weight of 565.70 g/mol, 2-[(3-carboxy-3-sulfopropanoyl)-octadecylamino]butanedioic acid is a heavy molecule. This substance has been identified in one recorded source, specifically associated with food, food processing, and cookware in the treatment of hops.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₄₇NO₁₀S

Average Molecular Mass

Not Available

Monoisotopic Mass

565.292 g/mol

CAS Registry Number

81869-17-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCCCCCCCCCCCN(C(CC(=O)O)C(=O)O)C(=O)CC(C(=O)O)S(=O)(=O)O

InChI Identifier

InChI=1S/C26H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)

InChI Key

YRTAHOYMHHXQPH-UHFFFAOYSA-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
5223.0 Log mg/kg [2900:9300]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000553	Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.	Food, food processing & cookware	Not Available
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	Not Available
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	Not Available
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	Not Available
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	Not Available
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	Not Available
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
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	Not Available
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	Not Available
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

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	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.31 Statistical Significance 0.0128 Supporting Reference Compounds 197 E-value 99.4913
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.31 Statistical Significance 0.0167 Supporting Reference Compounds 127 E-value 129.852
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.31 Statistical Significance 0.0115 Supporting Reference Compounds 89 E-value 89.6045
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.304 Statistical Significance 1.90e-04 Supporting Reference Compounds 3 E-value 1.47914
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.31 Statistical Significance 0.0437 Supporting Reference Compounds 192 E-value 340.045
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.31 Statistical Significance 0.0036 Supporting Reference Compounds 21 E-value 27.87
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.31 Statistical Significance 0.002 Supporting Reference Compounds 15 E-value 15.8034
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.304 Statistical Significance 8.00e-04 Supporting Reference Compounds 3 E-value 6.22794
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.31 Statistical Significance 0.0721 Supporting Reference Compounds 149 E-value 561.059
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7793
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.6653
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.271 Low confidence Statistical Significance 0.1553 Supporting Reference Compounds 269 E-value 1208.92
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.31 Statistical Significance 0.0062 Supporting Reference Compounds 19 E-value 48.4222
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.237 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 1 E-value 20.5522
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.271 Low confidence Statistical Significance 0.1202 Supporting Reference Compounds 106 E-value 935.748
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.255 Low confidence Statistical Significance 0.0467 Supporting Reference Compounds 83 E-value 363.322
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.31 Statistical Significance 0.0688 Supporting Reference Compounds 56 E-value 535.603
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.229 Low confidence Statistical Significance 0.0351 Supporting Reference Compounds 55 E-value 273.64
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.244 Low confidence Statistical Significance 0.2022 Supporting Reference Compounds 136 E-value 1573.8
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0275 Supporting Reference Compounds 1 E-value 214.397
Click to view 3D structure	Group VII phospholipase A2	Q6UB75	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.296 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 7 E-value 23.8219
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.259 Low confidence Statistical Significance 0.0498 Supporting Reference Compounds 49 E-value 387.611
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 14.3243
Click to view 3D structure	Toll-like receptor 2	O60603	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.31 Statistical Significance 0.0023 Supporting Reference Compounds 9 E-value 17.6718
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.231 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 4 E-value 17.5939