Showing Compound TG(20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) (FDB109307)

Record Information

Version

1.0

Creation date

2020-04-06 04:41:36 UTC

Update date

2020-04-06 23:43:07 UTC

Primary ID

FDB109307

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

Description

TG(20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) 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(20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) is made up of one 11Z,14Z-eicosadienoyl(R1), one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(11Z,14Z-Eicosadienoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol	HMDB
1-Eicosadienoyl-2-osbondoyl-3-adrenoyl-glycerol	HMDB
Tag(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))	HMDB
TAG(20:2/22:5/22:4)	HMDB
TAG(20:2n6/22:5/22:4)	HMDB
Tag(20:2n6/22:5n6/22:4n6)	HMDB
TAG(20:2W6/22:5/22:4)	HMDB
Tag(20:2W6/22:5W6/22:4W6)	HMDB
TAG(64:11)	HMDB
TG(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))	HMDB

Showing 1 to 10 of 28 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.1e-06 g/L	ALOGPS
logP	10.38	ALOGPS
logP	22.06	ChemAxon
logS	-8.3	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	55	ChemAxon
Refractivity	327.19 m³·mol⁻¹	ChemAxon
Polarizability	129.19 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

C67H108O6

IUPAC name

(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

InChI Identifier

InChI=1S/C67H108O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,33-34,36-37,42-43,45-46,52,55,64H,4-15,22-24,31-32,35,38-41,44,47-51,53-54,56-63H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,45-42-,46-43-,55-52-/t64-/m0/s1

InChI Key

ZDUCEPSOTJOIBB-TXQPGWSXSA-N

Isomeric SMILES

[H][C@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC

Average Molecular Weight

1009.595

Monoisotopic Molecular Weight

1008.814591198

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

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-df0ad3237c098a9019e1	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-df0ad3237c098a9019e1	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3000009400-1f4478db318dab9e1132	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bu9-1039002000-040d6aba7ea874ea1df8	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06sr-0029001000-c30e32577a4f8426191f	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu9-2039000000-2d9fc91396fe8283a6f0	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-c12e40b89ff03e0cb8ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-c12e40b89ff03e0cb8ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3001009400-b5c9d418404fe9b3ab29	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-70ac662e70ce9096e07d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-70ac662e70ce9096e07d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-70ac662e70ce9096e07d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9001003133-98568c98ccb82803de72	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0hvr-4115001179-a8c83d8aad1cf2404c2c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ks-0529002266-87081725c35351d25c1d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-2009004000-58e3752b6415f63262f9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-0009001000-d10e0206aa99343c5985	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-1009000000-d705331d7813947aeb43	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-163666879be170ef6935	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-163666879be170ef6935	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bb0-9009009900-90c10020b25825c9f334	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

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ChEMBL ID

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KEGG Compound ID

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Pubchem Compound ID

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Pubchem Substance ID

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ChEBI ID

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Phenol-Explorer ID

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DrugBank ID

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HMDB ID

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CRC / DFC (Dictionary of Food Compounds) ID

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EAFUS ID

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Dr. Duke ID

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BIGG ID

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KNApSAcK ID

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HET ID

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Food Biomarker Ontology

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VMH ID

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Flavornet ID

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GoodScent ID

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SuperScent ID

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Wikipedia ID

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Phenol-Explorer Metabolite ID

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Duplicate IDS

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Old DFC IDS

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Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Pathways

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Metabolism

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Biosynthesis

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Organoleptic Properties

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Files

MSDS

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References

Synthesis Reference

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General Reference

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Content Reference

Showing Compound TG(20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) (FDB109307)

Structure for FDB109307 (TG(20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)))