Showing Compound TG(14:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso6] (FDB097805)

Record Information

Version

1.0

Creation date

2020-04-03 14:10:42 UTC

Update date

2020-04-03 14:10:43 UTC

Primary ID

FDB097805

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(14:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso6]

Description

TG(14:0/16:0/22:4(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(14:0/16:0/22:4(7Z,10Z,13Z,16Z)) is made up of one tetradecanoyl(R1), one hexadecanoyl(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-Myristoyl-2-palmitoyl-3-adrenoyl-glycerol	HMDB
1-Tetradecanoyl-2-hexadecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol	HMDB
TAG(14:0/16:0/22:4)	HMDB
TAG(52:4)	HMDB
TG(14:0/16:0/22:4(7Z,10Z,13Z,16Z))	Lipid Annotator
TG(14:0/16:0/22:4)	HMDB
TG(52:4)	HMDB
Tracylglycerol(14:0/16:0/22:4)	HMDB
Tracylglycerol(52:4)	HMDB
Triacylglycerol	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.6e-06 g/L	ALOGPS
logP	10.79	ALOGPS
logP	19.25	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	50	ChemAxon
Refractivity	264.16 m³·mol⁻¹	ChemAxon
Polarizability	112.9 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

C55H98O6

IUPAC name

(2S)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

InChI Identifier

InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,31,33,52H,4-15,17-18,20-23,26,29-30,32,34-51H2,1-3H3/b19-16-,25-24-,28-27-,33-31-/t52-/m0/s1

InChI Key

SNUZLEOJKMJJKW-AUCUUICSSA-N

Isomeric SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

Average Molecular Weight

855.383

Monoisotopic Molecular Weight

854.736340876

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-0000000090-6208a1c55097185c43bc	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-6208a1c55097185c43bc	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i1-0000094030-9ddc76860c3ccc798e74	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bw9-0096011010-b6ff6228936dbde56f72	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0560-0096000000-9c52acda33ad9932ffda	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-3094000000-4a2a0a5333460fc29dbb	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0091042050-fcfb8434535539a8b01a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0092000000-fe64f78bf7319731f0e7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0560-2095000000-edb26c677afae76ab70f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-41f870198c6bd847264f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-41f870198c6bd847264f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i1-0010094030-3724b826b6bc9ecaff91	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-59539dfb428f41ddecf8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-59539dfb428f41ddecf8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xt0-0004009040-abc80ee0e868567644fd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-4340031290-dd8b77c08b523e3556c6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-4493001840-573f063057b625fd85b7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-1289000300-04ef173f2b3012706be6	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

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Pubchem Substance ID

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ChEBI ID

Not Available

Phenol-Explorer ID

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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

Not Available

BIGG ID

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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

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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(14:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso6] (FDB097805)

Structure for FDB097805 (TG(14:0/16:0/22:4(7Z,10Z,13Z,16Z))[iso6])