Showing Compound TG(a-21:0/21:0/22:0)[rac] (FDB039274)

Record Information

Version

1.0

Creation date

2019-08-08 00:58:16 UTC

Update date

2020-04-06 23:39:51 UTC

Primary ID

FDB039274

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(a-21:0/21:0/22:0)[rac]

Description

TG(a-21:0/21:0/22:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(a-21:0/21:0/22:0) is made up of one 18-methyleicosanoyl(R1), one heneicosanoyl(R2), and one docosanoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-anteisoheneicosanoyl-2-heneicosyloyl-3-behenoyl-glycerol	SMPDB, HMDB
TG(a-21:0/21:0/22:0)	SMPDB, HMDB
TG(64:0)	SMPDB, HMDB
Tag(a-21:0/21:0/22:0)	SMPDB, HMDB
Tag(64:0)	SMPDB, HMDB
Triacylglycerol(a-21:0/21:0/22:0)	SMPDB, HMDB
Triacylglycerol(64:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
1-anteisoheneicosanoyl-2-heneicosyloyl-3-docosanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(64:0)	Lipid Annotator, HMDB
TG(a-21:0/21:0/22:0)[rac]	Lipid Annotator
Tracylglycerol(a-21:0/21:0/22:0)	Lipid Annotator, HMDB

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.57	ALOGPS
logP	25.88	ChemAxon
logS	-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	65	ChemAxon
Refractivity	314.85 m³·mol⁻¹	ChemAxon
Polarizability	143.15 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

Chemical Formula

C55H106O6

IUPAC name

(2R)-2-(henicosanoyloxy)-3-[(18-methylicosanoyl)oxy]propyl docosanoate

InChI Identifier

InChI=1S/C55H106O6/c1-6-8-9-10-11-23-30-35-40-45-53(56)59-48-52(61-55(58)47-42-37-32-27-22-18-14-15-19-24-28-33-38-43-50(3)4)49-60-54(57)46-41-36-31-26-21-17-13-12-16-20-25-29-34-39-44-51(5)7-2/h50-52H,6-49H2,1-5H3/t51?,52-/m1/s1

InChI Key

JFTVTESSFDYLJJ-VMIICISDSA-N

Isomeric SMILES

[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C

Average Molecular Weight

863.447

Monoisotopic Molecular Weight

862.798941133

Classification

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

Ontology

Physiological effect

Health effect:

Health condition:

Metabolism and nutrition disorders:

Obesity

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Tissue and substructures:

Adipose tissue

Subcellular:

Biofluid and excreta:

Blood

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Multicellular process:

Inflammatory response

Biochemical process:

Cellular process:

Cell signaling

Role

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-78d5e472df10e262d6c7	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-78d5e472df10e262d6c7	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5f-7000009900-9e7ca87047f84d0fc037	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-7c5aaa7186eb13635271	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-7c5aaa7186eb13635271	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-7003009900-8003b2446acc1f78789f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-8009002300-a371c8059c9bd810f1b6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zi0-0009000000-186a8d166fa937161f62	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kbr-1009000100-608a49c114c88d1b5db5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9104001100-dcc512d5f5ad94373cd3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9217001200-b93a00a674bbf961377b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2209000000-2f54bf42cc7ae9b27090	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-d0a2b5642341a4585258	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-d0a2b5642341a4585258	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fk-9009009900-4e818e755f20d5cc0da8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9000000000-582dd805c2377b0ae570	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9000000000-582dd805c2377b0ae570	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-582dd805c2377b0ae570	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound TG(a-21:0/21:0/22:0)[rac] (FDB039274)

Structure for FDB039274 (TG(a-21:0/21:0/22:0)[rac])