ChemFOnt: Showing chemical card for TG(15:0/15:0/15:0) (CFc000023775)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:16:39 UTC

Chemfont ID

CFc000023775

Molecule Identification

Common Name

TG(15:0/15:0/15:0)

Definition

TG(15:0/15:0/15:0) is a tripentadecanoic acid triglyceride. Triglycerides (TGs or TAGs) are also known as glycerol tripentadecanoate or triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid trimesters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(15:0/15:0/15:0), in particular, consists of one chain of pentadecanoic acid at the C-1 position, one chain of pentadecanoic acid at the C-2 position and one chain of pentadecanoic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Propanetriyl tripentadecanoate, 9ci	HMDB
1-Pentadecanoyl-2-pentadecanoyl-3-pentadecanoyl-glycerol	HMDB
Glycerol tripentadecanoate	HMDB
TAG(15:0/15:0/15:0)	HMDB
TAG(45:0)	HMDB
TG(45:0)	HMDB
Tracylglycerol(15:0/15:0/15:0)	HMDB
Tracylglycerol(45:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tripentadecanoin, 8ci	HMDB
TG(15:0/15:0/15:0)	Lipid Annotator

Chemical Formula

C₄₈H₉₂O₆

Average Molecular Weight

765.2405

Monoisotopic Molecular Weight

764.689390676

IUPAC Name

1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate

Traditional Name

1,3-bis(pentadecanoyloxy)propan-2-yl pentadecanoate

CAS Registry Number

30719-27-8

SMILES

[H]C(COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-45(54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3

InChI Key

CLJLWABDLPQTHL-UHFFFAOYSA-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

Triacylglycerols (LMGL03012621 )

Functional Ontology

Adipose tissue (PMID: 3812339)
Adipose tissue (HMDB: HMDB0042989)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0042989)

Cell

All cells and tissues (PMID: 3812339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0042989)

Source

Endogenous

Endogenous (HMDB: HMDB0042989)

Animal

Animal (HMDB: HMDB0042989)

Exogenous

Food

Food (HMDB: HMDB0042989)

Exogenous (HMDB: HMDB0042989)

Process

Role

Biological role

Nutrient (PMID: 121689)
Energy source (HMDB: HMDB0042989)

Storage

Fat storage (PMID: 3812339)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0042989)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.49	ALOGPS
logP	17.59	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	47	ChemAxon
Refractivity	227.49 m³·mol⁻¹	ChemAxon
Polarizability	103.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0042989

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003116

KNApSAcK ID

Not Available

Chemspider ID

3496974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4290702

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for TG(15:0/15:0/15:0) (CFc000023775)

MOL for CFc000023775 (TG(15:0/15:0/15:0))

3D MOL for CFc000023775 (TG(15:0/15:0/15:0))

3D SDF for CFc000023775 (TG(15:0/15:0/15:0))

3D-SDF for CFc000023775 (TG(15:0/15:0/15:0))

PDB for CFc000023775 (TG(15:0/15:0/15:0))

3D PDB for CFc000023775 (TG(15:0/15:0/15:0))

SMILES for CFc000023775 (TG(15:0/15:0/15:0))

INCHI for CFc000023775 (TG(15:0/15:0/15:0))

Structure for CFc000023775 (TG(15:0/15:0/15:0))

3D Structure for CFc000023775 (TG(15:0/15:0/15:0))