Showing Compound TG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) (FDB110762)

Record Information

Version

1.0

Creation date

2020-04-06 08:29:35 UTC

Update date

2020-04-06 23:43:15 UTC

Primary ID

FDB110762

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

Description

TG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 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(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R1), one 15Z-tetracosenoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-(15Z-tetracosanoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerol	HMDB
1-Osbondoyl-2-nervonoyl-3-docosapentaenoyl-glycerol	HMDB
TAG(22:5/24:1/22:5)	HMDB
TAG(68:11)	HMDB
TG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z))	Lipid Annotator
TG(22:5/24:1/22:5)	HMDB
TG(68:11)	HMDB
Tracylglycerol(22:5/24:1/22:5)	HMDB
Tracylglycerol(68:11)	HMDB
Triacylglycerol	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.9e-06 g/L	ALOGPS
logP	10.63	ALOGPS
logP	23.83	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	59	ChemAxon
Refractivity	345.59 m³·mol⁻¹	ChemAxon
Polarizability	136.11 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

C71H116O6

IUPAC name

(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl (15Z)-tetracos-15-enoate

InChI Identifier

InChI=1S/C71H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h8,11,17-18,20-21,25-30,36-37,39-40,45-46,48-49,55,58,68H,4-7,9-10,12-16,19,22-24,31-35,38,41-44,47,50-54,56-57,59-67H2,1-3H3/b11-8-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-,58-55-/t68-/m1/s1

InChI Key

BPWHLXQWPNLECB-HVYIPWGNSA-N

Isomeric SMILES

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

Average Molecular Weight

1065.703

Monoisotopic Molecular Weight

1064.877191455

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	splash10-001i-9000000000-cde099f040480afbb5dc	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-cde099f040480afbb5dc	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kt-7000009900-0de3883be95c08993830	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0400-2009001100-75926f44ce573bee7b67	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0009000100-1dfa5afaeeb63b12e1e0	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2009000000-b25c81b780777e94fbf2	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-9008002304-3474ceee5a31ff1f0c1a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-7009000007-70523a5256fc95bec53c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f9t-0009000103-a2a9d2a3c66c3d5b9384	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-4009801800-9118f726e46f41bd1c6c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bc-0009000100-7ebb0c2a7272e4fd5eb3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0829-1009000000-099219d8f6244e2fd224	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-5ef3b406bdf97856925c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-5ef3b406bdf97856925c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uro-4004000900-29a61a2ea9b9712a5a7f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-85c1a5172df82e6763b1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-85c1a5172df82e6763b1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kk-7003009900-e2815146325a30ba8a91	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-9207d54805eecd70e6fd	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-9207d54805eecd70e6fd	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9000000000-9207d54805eecd70e6fd	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

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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

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VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

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Wikipedia ID

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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

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Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

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(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) (FDB110762)

Structure for FDB110762 (TG(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)))