trans-1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-L-proline (CED0174734)

Record Information

Version

1.0

Creation Date

2016-06-03 12:13:42 UTC

Update Date

2026-04-15 18:25:19 UTC

SynCED ID

CED0174734

Secondary Accession Numbers

CHEM044425

Identification

Common Name

trans-1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-L-proline

Class

Small Molecule

Description

trans-1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-L-proline belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 607.96 g/mol, trans-1-(1-oxohexadecyl)-4-[(1-oxohexadecyl)oxy]-L-proline is a heavy molecule. This compound has the chemical formula C37H69NO5. In industrial applications, it is utilized as an anti-static agent as well as a softener and conditioner. The substance has been recorded in one source, specifically drinking water and water supply. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₇H₆₉NO₅

Average Molecular Mass

607.961 g/mol

Monoisotopic Mass

607.518 g/mol

CAS Registry Number

41672-81-5

IUPAC Name

(2S,4R)-1-hexadecanoyl-4-(hexadecanoyloxy)pyrrolidine-2-carboxylic acid

Traditional Name

(2S,4R)-1-hexadecanoyl-4-(hexadecanoyloxy)pyrrolidine-2-carboxylic acid

SMILES

[H][C@@]1(CN(C(=O)CCCCCCCCCCCCCCC)[C@@]([H])(C1)C(O)=O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)38-32-33(31-34(38)37(41)42)43-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m1/s1

InChI Key

QZLXCFQVOCEKSX-NOCHOARKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	2.2e-05 g/L	ALOGPS
logP	9.34	ALOGPS
logP	11.77	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	176.98 m³·mol⁻¹	ChemAxon
Polarizability	79.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pi3-0119054000-3f53d81d6123dff6e4fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ik9-1729020000-99193fdbe18d3dda02e2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1932130000-9699637a3785ab88cb07	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0049088000-9dca5bc883125555aea2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0cei-1079031000-989b469e608992a93045	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-2977000000-04d2740de1bb25e97a4b	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5136.0 Log mg/kg [2900:9100]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000490		Personal care & cosmetics	Not Available
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	Not Available
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	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
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	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
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	Not Available
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	Not Available
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	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
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	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

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	Guanine nucleotide-binding protein G(i) subunit alpha-1	P63096	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.346 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.341 Statistical Significance 0.0055 Supporting Reference Compounds 197 E-value 43.1285
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.341 Statistical Significance 0.0078 Supporting Reference Compounds 127 E-value 60.9559
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.317 Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.341 Statistical Significance 0.0072 Supporting Reference Compounds 89 E-value 56.2071
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.341 Statistical Significance 0.0022 Supporting Reference Compounds 21 E-value 17.049
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.341 Statistical Significance 0.0185 Supporting Reference Compounds 192 E-value 144.41
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 18.606
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 6.70e-04 Supporting Reference Compounds 1 E-value 5.2159
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 6.70e-04 Supporting Reference Compounds 1 E-value 5.2159
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 4.30e-04 Supporting Reference Compounds 1 E-value 3.34752
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.341 Statistical Significance 0.0274 Supporting Reference Compounds 149 E-value 213.385
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.357 Statistical Significance 0.0384 Supporting Reference Compounds 258 E-value 298.863
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.286 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 2 E-value 2.72472
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 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 8.40e-04 Supporting Reference Compounds 1 E-value 6.53933
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.341 Statistical Significance 0.0016 Supporting Reference Compounds 15 E-value 12.3002
Click to view 3D structure	DNA polymerase iota	Q6R3M4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.288 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 2 E-value 9.26406
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.281 Low confidence Statistical Significance 0.003 Supporting Reference Compounds 40 E-value 23.6662
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.281 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 21 E-value 18.3724
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.281 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 31 E-value 18.9952
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.276 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 30 E-value 14.9471
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.298 Low confidence Statistical Significance 0.0412 Supporting Reference Compounds 106 E-value 321.05
Click to view 3D structure	Guanine nucleotide-binding protein G(o) subunit alpha	P09471	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.333 Statistical Significance 2.30e-04 Supporting Reference Compounds 2 E-value 1.79053
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.262 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.5875
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.259 Low confidence Statistical Significance 7.40e-04 Supporting Reference Compounds 21 E-value 5.76084