Showing Compound TG(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) (FDB107139)

Record Information

Version

1.0

Creation date

2020-04-05 23:38:20 UTC

Update date

2020-04-06 23:42:55 UTC

Primary ID

FDB107139

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

Description

TG(20:3(5Z,8Z,11Z)/22:4(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(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)) is made up of one 5Z,8Z,11Z-eicosatrienoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(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-(5Z,8Z,11Z-Eicosatrienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol	HMDB
1-Meadoyl-2-adrenoyl-3-adrenoyl-glycerol	HMDB
TAG(20:3/22:4/22:4)	HMDB
TAG(64:11)	HMDB
TG(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))	Lipid Annotator
TG(20:3/22:4/22:4)	HMDB
TG(64:11)	HMDB
Tracylglycerol(20:3/22:4/22:4)	HMDB
Tracylglycerol(64:11)	HMDB
Triacylglycerol	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.0e-06 g/L	ALOGPS
logP	10.37	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	128.7 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

(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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/h16-17,19-20,25-30,33-34,36-38,41-43,45-47,50,64H,4-15,18,21-24,31-32,35,39-40,44,48-49,51-63H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,30-27-,36-33-,37-34-,41-38-,45-42-,46-43-,50-47-/t64-/m0/s1

InChI Key

KCZPUVLGXPQQAZ-XRNOUSQLSA-N

Isomeric SMILES

[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCC\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	splash10-0kdi-7000009900-646ca47aae725f88283a	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bu9-1039002000-a233feee5dbda9482932	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06sr-0029000000-e3c8b09c81205764af13	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06sr-2039000000-2967a1868f29e701f7e5	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-163666879be170ef6935	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-163666879be170ef6935	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04ji-9009009000-1051a19c5f02c98e69cb	2021-09-22	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	splash10-0kdi-7011009900-0b1e7a283eb206380a3e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-9012005134-552d3ae5343c2506de13	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f9b-5125003069-f3598846694b8922a699	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-0337002293-f10763834a0bd5a66939	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05i0-1009002100-1861efab95c916bde424	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-0009001000-2cd0fe9588fa0ae85d00	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aba-1009000000-bdb0179a7913e0be3b0c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-70ac662e70ce9096e07d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-70ac662e70ce9096e07d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-70ac662e70ce9096e07d	2021-09-25	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

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB