ContaminantDB: GLYCERYL LACTOOLEATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:07:21 UTC

Update Date

2016-11-09 01:09:37 UTC

Accession Number

CHEM005864

Identification

Common Name

GLYCERYL LACTOOLEATE

Class

Small Molecule

Description

Glyceryl lactooleate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glyceryl lactooleic acid	Generator
Glycerol lactate mono- and dioleate	HMDB
Glycerol lactooleate	HMDB
Oleic acid, ester with lactic acid, monoester with glycerol	HMDB

Chemical Formula

C₂₄H₄₄O₆

Average Molecular Mass

428.603 g/mol

Monoisotopic Mass

428.314 g/mol

CAS Registry Number

30283-16-0

IUPAC Name

2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

Traditional Name

2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O

InChI Identifier

InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-

InChI Key

KOLAFJFESDNVMY-KHPPLWFESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Glycerol ether
Glycerolipid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

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	0.00092 g/L	ALOGPS
logP	6.45	ALOGPS
logP	6.3	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	119.76 m³·mol⁻¹	ChemAxon
Polarizability	51.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6952000000-f5702cb5709957af590b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0pki-4941130000-f3d7f3cb126f41944791	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02dj-4872900000-721d771930c28179f87d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01dj-8892200000-4ffc66bc73f128cb01fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9130000000-ba0f3154d3a8db2ea62d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ua-9881800000-67938eb46a0aa31d3a63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9320100000-106c9fd8bc45baf0165c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-9020000000-d354cba85b98e0636e72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-0129600000-6185c1e9803b17d90d40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-5897100000-c4a6ce93bec8e8ee7f00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0592-9200000000-bfa783499ba95fa49b11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-9033400000-ec286b798a05fc92034f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9023000000-e4d156309422f80e8e05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9080000000-cacbec68072d6fc3a13b	Spectrum