Bovine Metabolome Database: Showing metabocard for TG(14:0/14:0/22:1(13Z)) (BMDB0097054)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 16:35:20 UTC

Update Date

2020-05-20 22:30:02 UTC

BMDB ID

BMDB0097054

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/14:0/22:1(13Z))

Description

TG(14:0/14:0/22:1(13Z)) 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(14:0/14:0/22:1(13Z)) is made up of one tetradecanoyl(R1), one tetradecanoyl(R2), and one 13Z-docosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-myristoyl-3-erucoyl-glycerol	HMDB
1-Tetradecanoyl-2-tetradecanoyl-3-(13Z-docosenoyl)-glycerol	HMDB
TAG(14:0/14:0/22:1)	HMDB
TAG(50:1)	HMDB
TG(14:0/14:0/22:1)	HMDB
TG(50:1)	HMDB
Tracylglycerol(14:0/14:0/22:1)	HMDB
Tracylglycerol(50:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/14:0/22:1(13Z))	Lipid Annotator

Chemical Formula

C₅₃H₁₀₀O₆

Average Molecular Weight

833.377

Monoisotopic Molecular Weight

832.75199094

IUPAC Name

(2S)-2,3-bis(tetradecanoyloxy)propyl (13Z)-docos-13-enoate

Traditional Name

(2S)-2,3-bis(tetradecanoyloxy)propyl (13Z)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h23-24,50H,4-22,25-49H2,1-3H3/b24-23-/t50-/m0/s1

InChI Key

QWMBTEGAJPAXSE-KPGYGYTHSA-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	19.45	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	51	ChemAxon
Refractivity	251.61 m³·mol⁻¹	ChemAxon
Polarizability	111.78 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, Positive	splash10-0udi-0000000090-0497a4eeb0af0c224a2e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-0497a4eeb0af0c224a2e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5b-0000909070-90a9dd705e6c67975427	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05s0-0098003020-4f8baa97e6e7478ef6df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05r9-0097001000-0a4c5f55472956d9fdea	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0570-2195000000-c4f31dc934b3d2ab026b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0063106090-13a0ce56730a4b7a62ba	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kxr-0092001000-240b7c3f82c840cdc028	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdr-1194000000-3c3103cb7dd57b9765ce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-5110103290-01b9e380e3383d3f9836	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c00-9040002710-36babe26e78ffef1dbdd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-4393012000-bfa7d4fc2f9d373a9318	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-d195c61aa148652ea877	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-d195c61aa148652ea877	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5b-0011909070-26b875f2a84aca33f2b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-edebffe4af03a81d1874	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-edebffe4af03a81d1874	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e2-0009009090-edfd6aa846240c875dcc	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

HMDB0042074

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

131753220

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(14:0/14:0/22:1(13Z)) (BMDB0097054)

Structure for BMDB0097054 (TG(14:0/14:0/22:1(13Z)))