ContaminantDB: TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3]

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

Record Information

Version

1.0

Creation Date

2016-05-26 18:18:37 UTC

Update Date

2016-11-09 01:22:07 UTC

Accession Number

CHEM039676

Identification

Common Name

TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3]

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Bis[(9E)-octadec-9-enoyloxy]propan-2-yl (11E)-octadec-11-enoic acid	Generator

Chemical Formula

C₅₇H₁₀₄O₆

Average Molecular Mass

885.453 g/mol

Monoisotopic Mass

884.783 g/mol

CAS Registry Number

Not Available

IUPAC Name

1,3-bis[(9E)-octadec-9-enoyloxy]propan-2-yl (11E)-octadec-11-enoate

Traditional Name

1,3-bis[(9E)-octadec-9-enoyloxy]propan-2-yl (11E)-octadec-11-enoate

SMILES

[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC

InChI Identifier

InChI=1S/C57H104O6/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/h21,24-26,28-29,54H,4-20,22-23,27,30-53H2,1-3H3/b24-21+,28-25+,29-26+

InChI Key

VCOQISMTLHMNRY-TWVCTHBHSA-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	6.5e-06 g/L	ALOGPS
logP	10.81	ALOGPS
logP	20.51	ChemAxon
logS	-8.1	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	272.25 m³·mol⁻¹	ChemAxon
Polarizability	118.79 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	splash10-0v4r-0061009060-4a6e5616be2df0a0e735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-0094006320-b3321e587d1926386c03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ri-0094005520-e836e8a293475af2549f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090008070-800a910d132929f081f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0094007020-af3bf059d9f27fc2d776	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1091000000-12d4ffe131897cf2df6e	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3] (CHEM039676)

Structure for CHEM039676: TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3]