Showing Compound TG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) (FDB107209)

Record Information

Version

1.0

Creation date

2020-04-05 23:47:55 UTC

Update date

2020-04-06 23:42:56 UTC

Primary ID

FDB107209

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))

Description

TG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) 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(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) is made up of one 5Z,8Z,11Z-eicosatrienoyl(R1), one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(5Z,8Z,11Z-Eicosatrienoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol	HMDB
1-Meadoyl-2-eicsoatetraenoyl-3-arachidonoyl-glycerol	HMDB
TAG(20:3/20:4/20:4)	HMDB
TAG(60:11)	HMDB
TG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))	Lipid Annotator
TG(20:3/20:4/20:4)	HMDB
TG(60:11)	HMDB
Tracylglycerol(20:3/20:4/20:4)	HMDB
Tracylglycerol(60:11)	HMDB
Triacylglycerol	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.5e-06 g/L	ALOGPS
logP	10.06	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	121.32 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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-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/h9,12,16,18-19,21,25-30,34-39,43-44,46-47,60H,4-8,10-11,13-15,17,20,22-24,31-33,40-42,45,48-59H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-/t60-/m1/s1

InChI Key

CUAKEOAMABCXMW-XIVRIMEJSA-N

Isomeric SMILES

[H][C@](COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)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	splash10-004i-0000000009-3af1b0e56be12fea80f9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-3af1b0e56be12fea80f9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000009-3af1b0e56be12fea80f9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-2a942c7431cf14610acb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-2a942c7431cf14610acb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0010009003-ac0ad2135b67fa75f15e	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-d50d9776448829287771	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k95-0019001100-4312004beb260bdc29e3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udj-5211006049-d05e52c0b7c60998586c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mn-1011001091-a704834c3390ca9f2a31	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-0111003290-b1637c86f204628a16c6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-bafa02c004ad0cdc0a42	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-bafa02c004ad0cdc0a42	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-114i-0004009004-d758705cd73d6c2ee198	2021-09-24	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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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

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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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MSDS

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References

Synthesis Reference

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General Reference

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Content Reference

Showing Compound TG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) (FDB107209)

Structure for FDB107209 (TG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)))