ContaminantDB: Dodecanoic acid, 2,3-dihydroxypropyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:17:52 UTC

Update Date

2016-11-09 01:14:09 UTC

Accession Number

CHEM010175

Identification

Common Name

Dodecanoic acid, 2,3-dihydroxypropyl ester

Class

Small Molecule

Description

A 1-monoglyceride with dodecanoyl (lauroyl) as the acyl group.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Dodecanoylglycerol	ChEBI
1-Monododecanoylglycerol	ChEBI
1-Monolaurin	ChEBI
1-Monomyristin	ChEBI
2,3-Dihydroxypropyl laurate	ChEBI
Dodecanoic acid alpha-monoglyceride	ChEBI
Dodecanoic acid, 2,3-dihydroxypropyl ester	ChEBI
Glyceryl monolaurate	ChEBI
Lauric acid 1-monoglyceride	ChEBI
Lauricidin	ChEBI
2,3-Dihydroxypropyl lauric acid	Generator
Dodecanoate a-monoglyceride	Generator
Dodecanoate alpha-monoglyceride	Generator
Dodecanoate α-monoglyceride	Generator
Dodecanoic acid a-monoglyceride	Generator
Dodecanoic acid α-monoglyceride	Generator
Dodecanoate, 2,3-dihydroxypropyl ester	Generator
Glyceryl monolauric acid	Generator
Laate 1-monoglyceride	Generator
Laic acid 1-monoglyceride	Generator
2,3-Dihydroxypropyl dodecanoic acid	Generator
2,3-Dihydroxypropyl laate	HMDB
2,3-Dihydroxypropyl laic acid	HMDB
Glyceryl monolaate	HMDB
Glyceryl monolaic acid	HMDB
Glycerol monolaurate	HMDB
1-Dodecylglycerol	HMDB
Monododecylglycerol	HMDB
Monoglycerol laurate	HMDB
Monolaurin	HMDB
1-O-Dodecylglycerol	HMDB
rac-sn-1(3)-Dodecylglycerol	HMDB

Chemical Formula

C₁₅H₃₀O₄

Average Molecular Mass

274.401 g/mol

Monoisotopic Mass

274.214 g/mol

CAS Registry Number

142-18-7

IUPAC Name

2,3-dihydroxypropyl dodecanoate

Traditional Name

glyceryl laurate

SMILES

CCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3

InChI Key

ARIWANIATODDMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

laurate ester (CHEBI:75539 )
1-monoglyceride (CHEBI:75539 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.089 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.3	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	75.7 m³·mol⁻¹	ChemAxon
Polarizability	33.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ir-9320000000-4b0f87bd438d26118860	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5490000000-c9866adcfbfdec557c8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9420000000-c8c0d676952f6ffdbad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9300000000-2037110328b6516de9a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ea-2960000000-250e79f74fa4eccf71b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007k-4910000000-cb4a61590d950781d41c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9800000000-4071fb326b9a9c00b8dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-1b17a9a4ce71793b7edb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-1b17a9a4ce71793b7edb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9050000000-4d31a81a800a7992ad5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-c63656e57d55fa52319c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-c63656e57d55fa52319c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pf0-0390000000-d105906d51f0db9000ea	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0245396

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00049928

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

14181

ChEBI ID

75539

PubChem Compound ID

14871

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Dodecanoic acid, 2,3-dihydroxypropyl ester (CHEM010175)

Structure for CHEM010175: Dodecanoic acid, 2,3-dihydroxypropyl ester