ContaminantDB: Glycerol 1-(9Z-octadecenoate) 2-hexadecanoate 3-octadecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:27:26 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028435

Identification

Common Name

Glycerol 1-(9Z-octadecenoate) 2-hexadecanoate 3-octadecanoate

Class

Small Molecule

Description

Glycerol 1-(9Z-octadecenoate) 2-hexadecanoate 3-octadecanoate is found in cocoa and cocoa products. Glycerol 1-(9Z-octadecenoate) 2-hexadecanoate 3-octadecanoate 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-(9Z-octadecenoic acid) 2-hexadecanoic acid 3-octadecanoic acid	Generator
9-Octadecenoic acid 2-[(1-oxohexadecyl)oxy]-3-[(1-oxooctadecyl)oxy]propyl ester, 9ci	HMDB
a-oleo-b-Palmitostearin	HMDB
Glycerol 2-hexadecanoate 1-octadecanoate 3-(9Z-octadecenoate)	HMDB
2-(Hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₅₅H₁₀₄O₆

Average Molecular Mass

861.411 g/mol

Monoisotopic Mass

860.783 g/mol

CAS Registry Number

59891-29-1

IUPAC Name

2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9E)-octadec-9-enoate

Traditional Name

2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9E)-octadec-9-enoate

SMILES

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

InChI Identifier

InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25+

InChI Key

WRXCJQWYSUUELD-IMVLJIQESA-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	10.71	ALOGPS
logP	20.34	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	53	ChemAxon
Refractivity	260.81 m³·mol⁻¹	ChemAxon
Polarizability	116.38 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	splash10-004i-0000000090-2ce971e80c47cffae3df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2ce971e80c47cffae3df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000094030-866c7e14a69234a8c795	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2130000090-52e698c136e2c95cd88d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvu-9480030220-9f425e676e3f78bc89c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05am-9122000200-7ed966c28e35ea391680	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-dea93a1b3ca368c5fb04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-dea93a1b3ca368c5fb04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0020094030-21d9b01f8bc4ec5c4638	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-0090051060-e6d890f16bad7ce2810b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0092010010-7ca285cf63576d4c215b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0092001000-eae800465e91f3d3c72f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-662cfe962f389bee1342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-662cfe962f389bee1342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04io-0090004040-da58de4879d28580bde0	Spectrum