Oleoyl glycine (CED0004685)

Record Information

Version

1.0

Creation Date

2016-05-27 01:26:42 UTC

Update Date

2026-04-17 16:22:47 UTC

SynCED ID

CED0004685

Secondary Accession Numbers

CHEM041396

Identification

Common Name

Oleoyl glycine

Class

Small Molecule

Description

Oleoyl glycine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the formula C20H37NO3 and an average molecular weight of 339.51 g/mol. This compound is further classified under the superclass of organic acids and derivatives.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Elmiric acid	ChEBI
EMA-1	ChEBI
N-(9Z-Octadecenoyl)-glycine	ChEBI
Elmirate	Generator
(Z)-N-(1-oxo-9-Octadecenyl)glycine	HMDB
Acylglycine 18:1(9Z)	HMDB
NO-Gly	HMDB
N-Oleoylglycine	MeSH

Chemical Formula

C₂₀H₃₇NO₃

Average Molecular Mass

339.513 g/mol

Monoisotopic Mass

339.277 g/mol

CAS Registry Number

2601-90-3

IUPAC Name

2-[(9Z)-octadec-9-enamido]acetic acid

Traditional Name

N-oleoyl glycine

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-

InChI Key

HPFXACZRFJDURI-KTKRTIGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycine derivative (CHEBI:73723 )
fatty amide (CHEBI:73723 )
fatty acid derivative (CHEBI:73723 )
N-acyl amines (LMFA08020082 )

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	0.00025 g/L	ALOGPS
logP	6.68	ALOGPS
logP	5.68	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	100.21 m³·mol⁻¹	ChemAxon
Polarizability	42.7 Å³	ChemAxon
Number of Rings	0	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 GC-MS	Predicted GC-MS Spectrum	splash10-0fxx-9880000000-5ae1ba2d79b16bf75157	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-010u-9552000000-71bc6c116dd87ceeca79	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-6079000000-9aca349fae181649423d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-9140000000-e6d406dd27867e8a8098	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-9410000000-c014f50241b7c1cab5f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0019000000-c91936bf7faa6f7e252f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-7279000000-a948d894dd4aeb45947a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fu-9010000000-70aba59d12b1777e20b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1009000000-30c3a690fbd89dd9372b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9002000000-7b142c09660037254c26	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-25e5315d765107a9843a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-6019000000-83a9c5534ab2a3cdd674	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9121000000-3bd27eb556983ed36c17	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6u-9100000000-e5ee0f1c1ddd84c6fe41	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6055.0 Log mg/kg [3400:11000]	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
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
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	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
CEDs01512	Pancreatic Juice	Food, food processing & cookware	PMC12939614

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 0.669 Applicability Domain 0.818 Statistical Significance 1.30e-04 Supporting Reference Compounds 83 E-value 1.01204
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.659 Applicability Domain 0.818 Statistical Significance 1.80e-04 Supporting Reference Compounds 200 E-value 1.40129
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.655 Applicability Domain 0.686 Statistical Significance 9.00e-05 Supporting Reference Compounds 127 E-value 0.700643
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.655 Applicability Domain 0.686 Statistical Significance 6.00e-05 Supporting Reference Compounds 89 E-value 0.467095
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.643 Applicability Domain 0.818 Statistical Significance 1.30e-04 Supporting Reference Compounds 175 E-value 1.01204
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.641 Applicability Domain 0.818 Statistical Significance 1.80e-04 Supporting Reference Compounds 106 E-value 1.40129
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.627 Applicability Domain 0.686 Statistical Significance 1.00e-04 Supporting Reference Compounds 21 E-value 0.778492
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.627 Applicability Domain 0.677 Statistical Significance 1.40e-04 Supporting Reference Compounds 192 E-value 1.08989
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.589 Applicability Domain 0.686 Statistical Significance 1.30e-04 Supporting Reference Compounds 104 E-value 1.01204
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.561 Applicability Domain 0.677 Statistical Significance 3.80e-04 Supporting Reference Compounds 197 E-value 2.95827
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.514 Applicability Domain 0.632 Statistical Significance 6.20e-04 Supporting Reference Compounds 102 E-value 4.82665
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.504 Applicability Domain 0.564 Statistical Significance 4.10e-04 Supporting Reference Compounds 39 E-value 3.19182
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	Prediction Confidence Score 0.491 Applicability Domain 0.677 Statistical Significance 8.00e-05 Supporting Reference Compounds 19 E-value 0.622794
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.488 Applicability Domain 0.564 Statistical Significance 1.70e-04 Supporting Reference Compounds 20 E-value 1.32344
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	O35433	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.479 Applicability Domain 0.564 Statistical Significance 2.10e-04 Supporting Reference Compounds 21 E-value 1.63483
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.476 Applicability Domain 0.564 Statistical Significance 1.60e-04 Supporting Reference Compounds 42 E-value 1.24559
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	Prediction Confidence Score 0.425 Applicability Domain 0.618 Statistical Significance 5.40e-04 Supporting Reference Compounds 63 E-value 4.20386
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.618 Statistical Significance 9.40e-04 Supporting Reference Compounds 56 E-value 7.31783
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.4 Applicability Domain 0.4 Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.398 Applicability Domain 0.484 Statistical Significance 0.0024 Supporting Reference Compounds 149 E-value 18.4503
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.458 Statistical Significance 3.30e-04 Supporting Reference Compounds 21 E-value 2.56902
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.618 Statistical Significance 1.20e-04 Supporting Reference Compounds 4 E-value 0.934191
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.388 Statistical Significance 3.20e-04 Supporting Reference Compounds 1 E-value 2.49118
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.377 Applicability Domain 0.595 Statistical Significance 8.20e-04 Supporting Reference Compounds 29 E-value 6.38364
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	Prediction Confidence Score 0.377 Applicability Domain 0.595 Statistical Significance 0.0024 Supporting Reference Compounds 93 E-value 18.7617