Showing Compound TG(15:0/20:4(5Z,8Z,11Z,14Z)/24:1(15Z)) (FDB100311)

Record Information

Version

1.0

Creation date

2020-04-05 09:09:10 UTC

Update date

2020-04-06 23:42:17 UTC

Primary ID

FDB100311

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(15:0/20:4(5Z,8Z,11Z,14Z)/24:1(15Z))

Description

TG(15:0/20:4(5Z,8Z,11Z,14Z)/24:1(15Z)) 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)/24:1(15Z)) is made up of one pentadecanoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one 15Z-tetracosenoyl(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-(15Z-tetracosanoyl)-glycerol	HMDB
1-Pentadecanoyl-2-arachidonoyl-3-nervonoyl-glycerol	HMDB
TAG(15:0/20:4/24:1)	HMDB
TAG(59:5)	HMDB
TG(15:0/20:4(5Z,8Z,11Z,14Z)/24:1(15Z))	Lipid Annotator
TG(15:0/20:4/24:1)	HMDB
TG(59:5)	HMDB
Tracylglycerol(15:0/20:4/24:1)	HMDB
Tracylglycerol(59:5)	HMDB
Triacylglycerol	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.8e-06 g/L	ALOGPS
logP	10.91	ALOGPS
logP	22	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	56	ChemAxon
Refractivity	297.48 m³·mol⁻¹	ChemAxon
Polarizability	126.15 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

C62H110O6

IUPAC name

(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate

InChI Identifier

InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-33-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,36,38,44,47,59H,4-16,18-19,21-24,29-35,37,39-43,45-46,48-58H2,1-3H3/b20-17-,27-25-,28-26-,38-36-,47-44-/t59-/m0/s1

InChI Key

CPXQGPVBVOURNE-FCUHVOOGSA-N

Isomeric SMILES

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

Average Molecular Weight

951.556

Monoisotopic Molecular Weight

950.830241262

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

Type	Description	Splash Key	View
Predicted GC-MS	TG(15:0/20:4(5Z,8Z,11Z,14Z)/24:1(15Z)), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000009-e8f6f20e1fdf0a772801	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000009-e8f6f20e1fdf0a772801	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbt-0000099907-ae1b6a542abfdf3496e6	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ke-0079002002-8d1bb2467ca995f4a1d7	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bd-0089000000-f87a1140b324df6844b8	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r7-4189000000-4dbf863fd63fc0fc2663	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-f73db36c4a188c303832	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-f73db36c4a188c303832	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000009-f73db36c4a188c303832	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0066014209-d61e4d50e198a8d3e47d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f8c-0098300000-961c490a95aeef21bcda	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pvl-3089200000-4fa46185172f2574c519	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3210012039-1c1cbe9d9641ba5e2bb0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pvr-5031001093-5350fc3e74b8c2f1c962	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0298100071-ec461daa575307e8d9a6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000009-e4b9a9a9e8585bf0c174	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000009-e4b9a9a9e8585bf0c174	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9k-0031099907-7d1b2224bd1647407b86	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-d0e40fe657abb4270507	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-d0e40fe657abb4270507	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1890-0009009909-12d73f433739f51b2aed	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

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ChEMBL ID

Not Available

KEGG Compound ID

Not Available

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

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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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

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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(15:0/20:4(5Z,8Z,11Z,14Z)/24:1(15Z)) (FDB100311)

Structure for FDB100311 (TG(15:0/20:4(5Z,8Z,11Z,14Z)/24:1(15Z)))