Bovine Metabolome Database: Showing metabocard for TG(24:0/22:0/24:0) (BMDB0101308)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-26 01:28:48 UTC

Update Date

2020-04-22 19:28:54 UTC

BMDB ID

BMDB0101308

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(24:0/22:0/24:0)

Description

TG(24:0/22:0/24:0) 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(24:0/22:0/24:0) is made up of one tetracosanoyl(R1), one docosanoyl(R2), and one tetracosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triacylglycerol	HMDB
Triglyceride	HMDB
TAG(24:0/22:0/24:0)	HMDB
Tracylglycerol(70:0)	HMDB
TAG(70:0)	HMDB
TG(70:0)	HMDB
1-Lignoceroyl-2-behenoyl-3-lignoceroyl-glycerol	HMDB
1-Tetracosanoyl-2-docosanoyl-3-tetracosanoyl-glycerol	HMDB
Tracylglycerol(24:0/22:0/24:0)	HMDB
TG(24:0/22:0/24:0)	Lipid Annotator

Chemical Formula

C₇₃H₁₄₂O₆

Average Molecular Weight

1115.905

Monoisotopic Molecular Weight

1115.080642276

IUPAC Name

2-(docosanoyloxy)-3-(tetracosanoyloxy)propyl tetracosanoate

Traditional Name

2-(docosanoyloxy)-3-(tetracosanoyloxy)propyl tetracosanoate

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C73H142O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-41-44-47-50-53-56-59-62-65-71(74)77-68-70(79-73(76)67-64-61-58-55-52-49-46-43-38-33-30-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-42-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h70H,4-69H2,1-3H3

InChI Key

FUQMFTGLWDZJFD-UHFFFAOYSA-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	10.5	ALOGPS
logP	28.7	ChemAxon
logS	-8	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	72	ChemAxon
Refractivity	342.51 m³·mol⁻¹	ChemAxon
Polarizability	156.48 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	splash10-001i-0900000000-ee0cae73378e565db114	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-ee0cae73378e565db114	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ot-0300000900-26281d83de55cd2cbc36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-7917000510-eeea62d10c7db7f827d3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fs-7219000410-36a843e2a25cf4f1d330	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adj-2109200020-583e4328b85f2e4c6f8c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-7c6c64b2c85a5b9aee39	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-7c6c64b2c85a5b9aee39	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ux0-0404000900-8d5b85084c7e33a0248c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-ce5d40c2631e67c41092	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-ce5d40c2631e67c41092	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ot-0301000900-6b1fe7876062ee462aa0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-54125e3d412fa9dd929f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-54125e3d412fa9dd929f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-54125e3d412fa9dd929f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xs-1908000800-85f9767dac25f72dd710	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009100200-cb3ae56e3bbad59d9110	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1009000100-dc53f4d9043cbeae46b7	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

HMDB0047125

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

131757969

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(24:0/22:0/24:0) (BMDB0101308)

Structure for BMDB0101308 (TG(24:0/22:0/24:0))