N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide (CED0182770)

Record Information

Version

1.0

Creation Date

2026-04-05 14:07:30 UTC

Update Date

2026-05-14 19:40:52 UTC

SynCED ID

CED0182770

Secondary Accession Numbers

CHEM103648

Identification

Common Name

N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide

Class

Small Molecule

Description

N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide belongs to the ceramides, a subclass of sphingolipids within the organic compounds. With an average molecular weight of 581.97 g/mol, N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide is a heavy molecule. This compound has the chemical formula C36H71NO4. In industrial applications, it is utilized as a humectant as well as a softener and conditioner.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₇₁NO₄

Average Molecular Mass

581.967 g/mol

Monoisotopic Mass

581.538 g/mol

CAS Registry Number

100403-19-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/b18-17-/t33-,34+,36-/m0/s1

InChI Key

ATGQXSBKTQANOH-UWVGARPKSA-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
8511.0 Log mg/kg [4800:15000]	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
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
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
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	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
CEDs000612	Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.	Personal care & cosmetics	PubChem
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	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
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	PubChem
CEDs000616	Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000619	Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	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
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	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.496 Applicability Domain 0.521 Statistical Significance 0.001 Supporting Reference Compounds 83 E-value 7.86277
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.464 Applicability Domain 0.521 Statistical Significance 0.0015 Supporting Reference Compounds 175 E-value 11.5217
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.455 Applicability Domain 0.5 Statistical Significance 5.10e-04 Supporting Reference Compounds 21 E-value 3.97031
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.454 Applicability Domain 0.5 Statistical Significance 0.0019 Supporting Reference Compounds 200 E-value 14.9471
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.452 Applicability Domain 0.521 Statistical Significance 6.90e-04 Supporting Reference Compounds 39 E-value 5.3716
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.451 Applicability Domain 0.5 Statistical Significance 6.50e-04 Supporting Reference Compounds 104 E-value 5.0602
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.442 Applicability Domain 0.5 Statistical Significance 0.0017 Supporting Reference Compounds 127 E-value 13.2344
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.442 Applicability Domain 0.5 Statistical Significance 0.0012 Supporting Reference Compounds 89 E-value 9.6533
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.428 Applicability Domain 0.442 Statistical Significance 0.0023 Supporting Reference Compounds 192 E-value 18.2167
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.442 Statistical Significance 0.0019 Supporting Reference Compounds 106 E-value 14.6357
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.407 Applicability Domain 0.509 Statistical Significance 3.00e-04 Supporting Reference Compounds 21 E-value 2.33548
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.42 Statistical Significance 3.40e-04 Supporting Reference Compounds 20 E-value 2.64687
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.393 Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.393 Statistical Significance 2.90e-04 Supporting Reference Compounds 1 E-value 2.25763
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 0.469 Statistical Significance 0.0019 Supporting Reference Compounds 102 E-value 14.7135
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.42 Statistical Significance 0.0011 Supporting Reference Compounds 42 E-value 8.64126
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.393 Statistical Significance 4.50e-04 Supporting Reference Compounds 31 E-value 3.50322
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.37 Statistical Significance 2.90e-04 Supporting Reference Compounds 1 E-value 2.25763
Click to view 3D structure	Sphingomyelinase C	P11889	Bacillus cereus	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.37 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	O35433	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.42 Statistical Significance 6.50e-04 Supporting Reference Compounds 21 E-value 5.0602
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.358 Applicability Domain 0.442 Statistical Significance 0.0031 Supporting Reference Compounds 197 E-value 24.4447
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.393 Statistical Significance 6.20e-04 Supporting Reference Compounds 30 E-value 4.82665
Click to view 3D structure	Group VII phospholipase A2	Q6UB75	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.375 Statistical Significance 1.00e-04 Supporting Reference Compounds 7 E-value 0.778492
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.442 Statistical Significance 7.70e-04 Supporting Reference Compounds 19 E-value 5.99439
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 0.326 Applicability Domain 0.326 Statistical Significance 2.90e-04 Supporting Reference Compounds 1 E-value 2.25763