ContaminantDB: Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:40:17 UTC

Update Date

2016-11-09 01:19:16 UTC

Accession Number

CHEM031463

Identification

Common Name

Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate

Class

Small Molecule

Description

Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate is found in fats and oils. Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate is isolated from palm kernel oil.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1-(9Z-octadecenoic acid) 2-octanoic acid 3-tetradecanoic acid	Generator
2-Caprylooleomyristin	HMDB
a-oleo-b-caprylo-A'-myristin	HMDB
Glycerol 2-octanoate 1-(9Z-octadecenoate) 3-tetradecanoate	HMDB
2-(Octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₄₃H₈₀O₆

Average Molecular Mass

693.092 g/mol

Monoisotopic Mass

692.595 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoate

Traditional Name

2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoate

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC

InChI Identifier

InChI=1S/C43H80O6/c1-4-7-10-13-15-17-19-20-21-22-24-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-25-23-18-16-14-11-8-5-2/h20-21,40H,4-19,22-39H2,1-3H3/b21-20+

InChI Key

POKDRGLHIVFRJS-QZQOTICOSA-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	10.19	ALOGPS
logP	15.01	ChemAxon
logS	-7.8	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	41	ChemAxon
Refractivity	205.6 m³·mol⁻¹	ChemAxon
Polarizability	91.28 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	splash10-03di-0000000900-bfa4ff735cb182caf3b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-bfa4ff735cb182caf3b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xv-0000943000-eda6f9834d1fc5bd32e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-d249349e1c9f618bd800	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-d249349e1c9f618bd800	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000900-d249349e1c9f618bd800	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-610f69669f3b69d6f7b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-610f69669f3b69d6f7b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xv-0010943000-28932586e69ca45de132	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-0461439000-81e2bfbe9cc0fb898eb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-1972111000-30441be379bdd2f87c07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-2592000000-c37567c836328755d174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-f3cbaad12a9c9a9ff695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-f3cbaad12a9c9a9ff695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7a-0090044000-0acc7a1c156da43b9549	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2110139000-9c326cb0e3993b63021a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0574-9411023000-54a17dae74c97452aaa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000w-9421000000-24133c4f29046aabe04a	Spectrum