ChemFOnt: Showing chemical card for TG(17:0/18:1(9Z)/18:1(9Z)) (CFc000043113)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:01 UTC

Chemfont ID

CFc000043113

Molecule Identification

Common Name

TG(17:0/18:1(9Z)/18:1(9Z))

Definition

Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TG(17:0/18:1(9Z)/18:1(9Z)), in particular, consists of one chain of margaric acid at the C-1 position, one chain of oleic acid at the C-2 position, and one chain of oleic 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, and 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.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-1-(Heptadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoic acid	HMDB
1-Margaroyl-2-oleoyl-3-oleoyl-glycerol	HMDB
TG(17:0/18:1/18:1)	HMDB
TG(17:0/18:1n9/18:1n9)	HMDB
TG(17:0/18:1W9/18:1W9)	HMDB
TG(53:2)	HMDB
Tag(17:0/18:1(9Z)/18:1(9Z))	HMDB
Tag(17:0/18:1/18:1)	HMDB
Tag(17:0/18:1n9/18:1n9)	HMDB
Tag(17:0/18:1W9/18:1W9)	HMDB
Tag(53:2)	HMDB
Triacylglycerol(17:0/18:1(9Z)/18:1(9Z))	HMDB
Triacylglycerol(17:0/18:1/18:1)	HMDB
Triacylglycerol(17:0/18:1n9/18:1n9)	HMDB
Triacylglycerol(17:0/18:1W9/18:1W9)	HMDB
Triacylglycerol(53:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Heptadecanoyl-2,3-bis[(9Z)-octadecenoyl]-sn-glycerol	HMDB
1-Heptadecanoyl-2,3-di-(9Z-octadecenoyl)-sn-glycerol	HMDB
TG(17:0/18:1(9Z)/18:1(9Z))	SMPDB

Chemical Formula

C₅₆H₁₀₄O₆

Average Molecular Weight

873.442

Monoisotopic Molecular Weight

872.783291069

IUPAC Name

(2S)-1-(heptadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

Traditional Name

(2S)-1-(heptadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,53H,4-24,27,30-52H2,1-3H3/b28-25-,29-26-/t53-/m0/s1

InChI Key

ANBFFIILUQJIQL-AWWAHHQNSA-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

Functional Ontology

Physiological effect

Health effect

Circulatory system disorder

Vascular disorder

Atherosclerosis (PMID: 21968696)

Cardiac disorder

Cardiovascular disease (PMID: 21968696)

Metabolic disorder

Metabolic syndrome (PMID: 10357572)

Endocrine system disorder

Thyroidal or parathyroidal disorder

Thyroxine treatment (PMID: 7240960)

Pancreatic disorder

Pancreatitis (PMID: 30083325)

Adipose tissue (PMID: 3812339)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Cell

All cells and tissues (PMID: 3812339)

Source

Endogenous

Endogenous (HMDB: HMDB0062701)

Process

Not Available

Role

Biological role

Nutrient (PMID: 121689)

Storage

Fat storage (PMID: 3812339)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.5e-06 g/L	ALOGPS
logP	10.75	ALOGPS
logP	20.42	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	266.53 m³·mol⁻¹	ChemAxon
Polarizability	117.03 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

HMDB0062701

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74857902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131802077

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for TG(17:0/18:1(9Z)/18:1(9Z)) (CFc000043113)

MOL for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

3D MOL for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

3D SDF for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

3D-SDF for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

PDB for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

3D PDB for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

SMILES for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

INCHI for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

Structure for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))

3D Structure for CFc000043113 (TG(17:0/18:1(9Z)/18:1(9Z)))