Showing Compound TG(20:3n6/18:0/20:4(8Z,11Z,14Z,17Z)) (FDB109449)

Record Information

Version

1.0

Creation date

2020-04-06 05:02:18 UTC

Update date

2020-04-06 23:43:08 UTC

Primary ID

FDB109449

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(20:3n6/18:0/20:4(8Z,11Z,14Z,17Z))

Description

TG(20:3n6/18:0/20:4(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(20:3n6/18:0/20:4(8Z,11Z,14Z,17Z)) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one octadecanoyl(R2), and one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-octadecanoyl-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol	HMDB
1-Dihomo-gamma-linolenoyl-2-stearoyl-3-eicosatetraenoyl-glycerol	HMDB
1-Homo-g-linolenoyl-2-stearoyl-3-eicsoatetraenoyl-glycerol	HMDB
Tag(20:3(8Z,11Z,14Z)/18:0/20:4(8Z,11Z,14Z,17Z))	HMDB
TAG(20:3/18:0/20:4)	HMDB
TAG(20:3n6/18:0/20:4)	HMDB
Tag(20:3n6/18:0/20:4n3)	HMDB
TAG(20:3W6/18:0/20:4)	HMDB
Tag(20:3W6/18:0/20:4W3)	HMDB
TAG(58:7)	HMDB

Showing 1 to 10 of 29 entries

Predicted Properties

Property	Value	Source
Water Solubility	7.8e-06 g/L	ALOGPS
logP	10.75	ALOGPS
logP	20.84	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	295.12 m³·mol⁻¹	ChemAxon
Polarizability	120.68 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

C61H104O6

IUPAC name

(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

InChI Identifier

InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,33-36,58H,4-6,8-9,11-15,18,21-24,27,30-32,37-57H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-/t58-/m1/s1

InChI Key

YJDSCHVYIHDEMO-KIOZCLIDSA-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)CCCCCCCCCCCCCCCCC

Average Molecular Weight

933.497

Monoisotopic Molecular Weight

932.783291069

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	splash10-0udi-0000000009-3a1eec0d2c0cc046c9a7	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-3a1eec0d2c0cc046c9a7	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-0000009002-fb5e1183b14f0da5ed7f	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0540-0095004003-36e3adeddcc43403bfc2	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0069001000-568c2eb190ec36641ed3	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbi-2096000000-40ddeeb081361fe399fc	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-015a-3151004096-5d7b25c2e8585b8568fe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-4061000090-3e34b29c7255929714b8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0192001020-66fac64006d355a2cf5a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-b85b26c56819a8012c0c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-b85b26c56819a8012c0c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-0010009002-d13caf83b2ee9971a5ef	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-00a9d095f493c6e0d40e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-00a9d095f493c6e0d40e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xt0-0004009004-c6375a898d2c14154e19	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00c0-0019006002-907cdec11c3679f78147	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-0019001000-02154dcb7d36ef84e45a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1029000000-05b14ebe781881b61d51	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-979633e500b8f54122d8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-979633e500b8f54122d8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-979633e500b8f54122d8	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

Not Available

Pubchem Substance ID

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ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

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HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

VMH ID

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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

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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

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(20:3n6/18:0/20:4(8Z,11Z,14Z,17Z)) (FDB109449)

Structure for FDB109449 (TG(20:3n6/18:0/20:4(8Z,11Z,14Z,17Z)))