Bovine Metabolome Database: Showing metabocard for TG(14:0/20:0/22:0) (BMDB0097122)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 16:40:48 UTC

Update Date

2020-05-20 22:31:09 UTC

BMDB ID

BMDB0097122

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/20:0/22:0)

Description

TG(14:0/20:0/22:0) 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(14:0/20:0/22:0) is made up of one tetradecanoyl(R1), one eicosanoyl(R2), and one docosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triacylglycerol	HMDB
Tracylglycerol(14:0/20:0/22:0)	HMDB
Triglyceride	HMDB
1-Myristoyl-2-arachidonyl-3-behenoyl-glycerol	HMDB
TAG(56:0)	HMDB
TAG(14:0/20:0/22:0)	HMDB
TG(56:0)	HMDB
1-Tetradecanoyl-2-eicosanoyl-3-docosanoyl-glycerol	HMDB
Tracylglycerol(56:0)	HMDB
TG(14:0/20:0/22:0)	Lipid Annotator

Chemical Formula

C₅₉H₁₁₄O₆

Average Molecular Weight

919.555

Monoisotopic Molecular Weight

918.861541391

IUPAC Name

(2S)-2-(icosanoyloxy)-3-(tetradecanoyloxy)propyl docosanoate

Traditional Name

(2S)-2-(icosanoyloxy)-3-(tetradecanoyloxy)propyl docosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C59H114O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h56H,4-55H2,1-3H3/t56-/m0/s1

InChI Key

QUCLJOJHCFISST-UWGNJQTFSA-N

Chemical Taxonomy

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

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.68	ALOGPS
logP	22.48	ChemAxon
logS	-7.9	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	58	ChemAxon
Refractivity	278.1 m³·mol⁻¹	ChemAxon
Polarizability	126.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0adr-0079002002-91da9d60f4a2be0d3c46	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05br-0089000000-a37a1744d4a1c6b8cbbe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-072l-3197000000-06c82c2d19b4235ae83d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0036015009-5217bcd6d6da8c1b1322	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0059001000-82739a7b4010635d013b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002r-1159001000-96c0c32f8624bf3678e5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e2-0000049000-8d3ce18a71d57bad7420	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-6060012039-aa659dcc6ffbb5b60b8c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059b-9151001031-f02c9fef8cd89fed43b2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-6698200000-90f3b0c44e0c03af974d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-8b6e3ec12cecf7aa7feb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-8b6e3ec12cecf7aa7feb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01r2-0004009004-70d20c4cd608814fbbbf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000009-6318c3c954b2878c323d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-d5436771aefd9ce48bb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-d5436771aefd9ce48bb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0atf-0010049003-469cc3a7ebb92895e1e2	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0042186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753328

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for TG(14:0/20:0/22:0) (BMDB0097122)

Structure for BMDB0097122 (TG(14:0/20:0/22:0))