Showing Compound TG(20:3n6/20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)) (FDB109723)

Record Information

Version

1.0

Creation date

2020-04-06 05:43:10 UTC

Update date

2020-04-06 23:43:10 UTC

Primary ID

FDB109723

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(20:3n6/20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

Description

TG(20:3n6/20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)) 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(20:3n6/20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol	HMDB
1-Dihomo-gamma-linolenoyl-2-eicosapentaenoyl-3-alpha-linolenoyl-glycerol	HMDB
1-Homo-g-linolenoyl-2-eicosapentaenoyl-3-a-linolenoyl-glycerol	HMDB
Tag(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))	HMDB
TAG(20:3/20:5/18:3)	HMDB
TAG(20:3n6/20:5/18:3)	HMDB
Tag(20:3n6/20:5n3/18:3n3)	HMDB
TAG(20:3W6/20:5/18:3)	HMDB
Tag(20:3W6/20:5W3/18:3W3)	HMDB
TAG(58:11)	HMDB

Showing 1 to 10 of 29 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.8e-06 g/L	ALOGPS
logP	9.79	ALOGPS
logP	19.39	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	49	ChemAxon
Refractivity	299.58 m³·mol⁻¹	ChemAxon
Polarizability	115.56 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

C61H96O6

IUPAC name

(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

InChI Identifier

InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-29,32-34,36-37,43,46,58H,4-7,10,13-15,22-24,30-31,35,38-42,44-45,47-57H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-,37-34-,46-43-/t58-/m1/s1

InChI Key

ZDCGUXVHJZWSQH-PZTSOPGCSA-N

Isomeric SMILES

[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

Average Molecular Weight

925.433

Monoisotopic Molecular Weight

924.720690811

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	splash10-0006-0000000009-71465598c0ec83fae4b5	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-71465598c0ec83fae4b5	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01kb-0000009002-db62aac147fb6fbbbdec	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0adr-0093002001-cb3b437cb688423fbec6	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-0095001000-820614d232d784bb41b5	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-2094000000-be05a73ad4c0476a23ef	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000009-02ab3dcda6d54118a9d4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000009-02ab3dcda6d54118a9d4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xx0-0004009004-98a63f7454c3a1d6e62d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-b1ced0043adcb90da848	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-b1ced0043adcb90da848	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01kb-0010009002-597410bc50bc1f9b394d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3120016169-72936e27d0e9371c2536	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k9j-1130000090-c514131f9733f2ce6ec7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0390003170-e93b70557ff8745fad30	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-20dacd301d7084a5aec9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-20dacd301d7084a5aec9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000009-20dacd301d7084a5aec9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xv-0029005002-a66d40405dd63ad2441c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0009001000-1018a14168837e115267	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar1-2029001000-da43ba3063e5bb57ce1f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

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ChEMBL ID

Not Available

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

Not Available

DrugBank ID

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HMDB ID

Not Available

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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References

Synthesis Reference

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General Reference

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Content Reference

Showing Compound TG(20:3n6/20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)) (FDB109723)

Structure for FDB109723 (TG(20:3n6/20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)))