ContaminantDB: Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate)

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:27:29 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028436

Identification

Common Name

Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate)

Class

Small Molecule

Description

Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) is found in cocoa and cocoa products. Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) is isolated from cocoa butte

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,2-dioctadecanoic acid 3-(9Z-octadecenoic acid)	Generator
1,2-Distearoyl-3-oleoylglycerol	HMDB
1-Oleodistearin	HMDB
1-Oleoyl-2,3-distearoylglycerol	HMDB
9-Octadecenoic acid 2,3-bis[(1-oxooctadecyl)oxy]propyl ester	HMDB
a,b-Distearoolein	HMDB
2,3-Bis(octadecanoyloxy)propyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₅₇H₁₀₈O₆

Average Molecular Mass

889.464 g/mol

Monoisotopic Mass

888.815 g/mol

CAS Registry Number

28880-75-3

IUPAC Name

2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate

Traditional Name

2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+

InChI Key

YFFIQXNTTVSKJC-AZPGRJICSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.1e-05 g/L	ALOGPS
logP	10.73	ALOGPS
logP	21.23	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	270.01 m³·mol⁻¹	ChemAxon
Polarizability	120.7 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-63a5a9601d1038f6a476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-63a5a9601d1038f6a476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000009030-67aed00f578d6d4cb532	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-492e19946c600738e092	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-492e19946c600738e092	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0010009030-23ae54f2e892d07127df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0051034090-3ff8fd1a2ce7d535f25d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-0089014020-661ee1f4f14a4a634954	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0097003000-9bc7797d36a00c053860	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2110001090-338c42238040bf57ccda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avr-9450003240-134da8a2cc09a7d1efde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0537-9023001210-2851420b2574dd66193d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-77ad28ff3a0366bdb4f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-77ad28ff3a0366bdb4f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000009-77ad28ff3a0366bdb4f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-5f7fd83ca55d38a43aa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-5f7fd83ca55d38a43aa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e8-0090004040-7b3d3c535468070cf408	Spectrum