Showing Compound Lauroyl diethanolamide (FDB009690)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:45 UTC

Update date

2018-05-28 23:25:12 UTC

Primary ID

FDB009690

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lauroyl diethanolamide

Description

Lauroyl diethanolamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, lauroyl diethanolamide is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Lauroyl diethanolamide.

CAS Number

120-40-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Clindrol	HMDB
Lauramide dea	HMDB
Lauramide DEA	db_source
Lauramide diethanolamine	MeSH
Lauric acid diethanolamide	MeSH
Lauric diethanolamide	HMDB
Lauryl diethanolamide	HMDB
N,N-Bis(2-hydroxyethyl)dodecanamide, 9ci. N,N-bis(2-hydroxyethyl)lauramide	HMDB
N,N-Bis(2-hydroxyethyl)dodecanamide, 9CI. N,N-Bis(2-hydroxyethyl)lauramide	db_source

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3.67	ALOGPS
logP	2.74	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.27	ChemAxon
pKa (Strongest Basic)	-0.064	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	82.88 m³·mol⁻¹	ChemAxon
Polarizability	36.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H33NO3

IUPAC name

N,N-bis(2-hydroxyethyl)dodecanamide

InChI Identifier

InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3

InChI Key

AOMUHOFOVNGZAN-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCC(=O)N(CCO)CCO

Average Molecular Weight

287.4381

Monoisotopic Molecular Weight

287.246043927

Classification

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Lauroyl diethanolamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zgj-8950000000-d2343f4ad1a1a66c5cae	Spectrum
Predicted GC-MS	Lauroyl diethanolamide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01ba-8932000000-361c517e9f981c03b5a1	Spectrum
Predicted GC-MS	Lauroyl diethanolamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lauroyl diethanolamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-052r-7960000000-cbf84658f45c669979de	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0790000000-3932f494d8a1f98490fa	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-d68f27e48b2fba24234d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-350c512f0e5f956559cd	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0090000000-f4df67cbb4751daa5d2e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0090000000-79ace3a2b10cc7870687	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-052r-7960000000-19573dabb2689e66dea6	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1390000000-d3b6e6c20fa69b27803c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9740000000-7da9f488a14751b7c59c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btl-9300000000-951a2bdc5e782344ad57	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-acf61580b479902210b2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2690000000-99b2d89e48be0270c43f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udu-9610000000-1b3cc45e3f191567a68d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-36ecbfd1ee7ca877ebeb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0390000000-761783819eb1ee7b5726	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r6-9310000000-178d7b89b1937daf3593	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0290000000-e1ead6605eb1949e7592	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06y9-9420000000-96961d450c5df73faf27	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-9100000000-e76ae67d14a26e34bce0	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8123

ChEMBL ID

CHEMBL1996872

KEGG Compound ID

Not Available

Pubchem Compound ID

8430

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32358

CRC / DFC (Dictionary of Food Compounds) ID

BGL78-E:HMM57-G

EAFUS ID

1986

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Lauroyl diethanolamide (FDB009690)

Structure for FDB009690 (Lauroyl diethanolamide)