Showing Compound TG(20:3n6/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) (FDB109713)

Record Information

Version

1.0

Creation date

2020-04-06 05:41:38 UTC

Update date

2020-04-06 23:43:09 UTC

Primary ID

FDB109713

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(20:3n6/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))

Description

TG(20:3n6/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) 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(20:3n6/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol	HMDB
1-Dihomo-gamma-linolenoyl-2-eicosatetraenoyl-3-eicosatetraenoyl-glycerol	HMDB
1-Homo-g-linolenoyl-2-eicsoatetraenoyl-3-eicsoatetraenoyl-glycerol	HMDB
Tag(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z))	HMDB
TAG(20:3/20:4/20:4)	HMDB
TAG(20:3n6/20:4/20:4)	HMDB
Tag(20:3n6/20:4n3/20:4n3)	HMDB
TAG(20:3W6/20:4/20:4)	HMDB
Tag(20:3W6/20:4W3/20:4W3)	HMDB
TAG(60:11)	HMDB

Showing 1 to 10 of 29 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.6e-06 g/L	ALOGPS
logP	9.98	ALOGPS
logP	20.28	ChemAxon
logS	-8.2	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	51	ChemAxon
Refractivity	308.78 m³·mol⁻¹	ChemAxon
Polarizability	119.46 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

C63H100O6

IUPAC name

(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

InChI Identifier

InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,34-39,60H,4-6,8,11,13-15,22-24,31-33,40-59H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-/t60-/m1/s1

InChI Key

XLHCXTOOFJLBCC-SEDUIMLTSA-N

Isomeric SMILES

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

Average Molecular Weight

953.487

Monoisotopic Molecular Weight

952.75199094

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	splash10-00di-0000000009-f320f64b3a8a372060a6	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-f320f64b3a8a372060a6	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000009003-b7d8a093d7ac61ce6465	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0k9j-0089007005-c08ae062433e5a031882	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0049002000-38770798aef410aeaf2e	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbi-1049000000-3762bd39e5ec3df6ed1f	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3001014049-782cc637cbb847943cc9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02bk-0021001092-75e97c0d2fe8c57ff330	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053i-0032003190-cd9872fe25392eee186c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6y-0009005002-977642fa1c73733b3d6c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009001000-a1c62a9fa2cd2ec22657	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k95-0019001100-c948500139e44c37863a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-bafa02c004ad0cdc0a42	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-bafa02c004ad0cdc0a42	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-114i-0004009004-d758705cd73d6c2ee198	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-3af1b0e56be12fea80f9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-3af1b0e56be12fea80f9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000009-3af1b0e56be12fea80f9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-2a942c7431cf14610acb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-2a942c7431cf14610acb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0010009003-ac0ad2135b67fa75f15e	2021-09-24	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

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Dr. Duke ID

Not Available

BIGG ID

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KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

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VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

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SuperScent ID

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Wikipedia ID

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Phenol-Explorer Metabolite ID

Not Available

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

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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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(20:3n6/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) (FDB109713)

Structure for FDB109713 (TG(20:3n6/20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)))