Showing Compound TG(15:0/20:4(5Z,8Z,11Z,14Z)/16:1(9Z)) (FDB100305)

Record Information

Version

1.0

Creation date

2020-04-05 09:08:27 UTC

Update date

2020-04-06 23:42:17 UTC

Primary ID

FDB100305

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(15:0/20:4(5Z,8Z,11Z,14Z)/16:1(9Z))

Description

TG(15:0/20:4(5Z,8Z,11Z,14Z)/16:1(9Z)) 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(15:0/20:4(5Z,8Z,11Z,14Z)/16:1(9Z)) is made up of one pentadecanoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one 9Z-hexadecenoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-Pentadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(9Z-hexadecenoyl)-glycerol	HMDB
1-Pentadecanoyl-2-arachidonoyl-3-palmitoleoyl-glycerol	HMDB
TAG(15:0/20:4/16:1)	HMDB
TAG(51:5)	HMDB
TG(15:0/20:4(5Z,8Z,11Z,14Z)/16:1(9Z))	Lipid Annotator
TG(15:0/20:4/16:1)	HMDB
TG(51:5)	HMDB
Tracylglycerol(15:0/20:4/16:1)	HMDB
Tracylglycerol(51:5)	HMDB
Triacylglycerol	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.7e-06 g/L	ALOGPS
logP	10.67	ALOGPS
logP	18.45	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	48	ChemAxon
Refractivity	260.68 m³·mol⁻¹	ChemAxon
Polarizability	109.12 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

C54H94O6

IUPAC name

(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

InChI Identifier

InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-45-48-54(57)60-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,28,30,36,39,51H,4-15,17-18,21-22,24,27,29,31-35,37-38,40-50H2,1-3H3/b19-16-,23-20-,26-25-,30-28-,39-36-/t51-/m0/s1

InChI Key

SEWSIGGAVGEBJV-OUOOWHNXSA-N

Isomeric SMILES

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

Average Molecular Weight

839.34

Monoisotopic Molecular Weight

838.705040747

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	splash10-0a4i-0000000090-6a134e8d22d8bee6cb80	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-6a134e8d22d8bee6cb80	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000090020-3316de5e5c545973d51a	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udu-0091010010-3951ce7226cb1cfcfdb0	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udu-0090000000-d7f33e91ab701933cba7	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udu-2091000000-7347cd800e793e2fab04	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-8f074b46252d13e1e022	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-8f074b46252d13e1e022	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0010090020-f51a43b626ad654f20fe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-ea1a0625fb5fb902ffe5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-ea1a0625fb5fb902ffe5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xr8-0090099090-d84a94b743a835264f78	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3120040490-6b09bc49a69f27f12b3c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abl-4030020910-7c1c31424698b5fcdeaf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7c-0393020700-c2cae5e8ae7dd0882199	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0092060070-e4659683598d5707c0c9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-0094010000-610ce8cc04921733aafa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbc-2094000000-1e373ce212bb3282bf4f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-72a186371da2a799cb29	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-72a186371da2a799cb29	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000090-72a186371da2a799cb29	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

Processing...

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

Not Available

General Reference

Not Available

Content Reference

Showing Compound TG(15:0/20:4(5Z,8Z,11Z,14Z)/16:1(9Z)) (FDB100305)

Structure for FDB100305 (TG(15:0/20:4(5Z,8Z,11Z,14Z)/16:1(9Z)))