Bovine Metabolome Database: Showing metabocard for TG(16:0/24:0/16:0) (BMDB0098638)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 18:46:53 UTC

Update Date

2020-04-22 19:12:02 UTC

BMDB ID

BMDB0098638

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(16:0/24:0/16:0)

Description

TG(16:0/24:0/16:0) 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(16:0/24:0/16:0) is made up of one hexadecanoyl(R1), one tetracosanoyl(R2), and one hexadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TAG(16:0/24:0/16:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TAG(56:0)	HMDB
Tracylglycerol(16:0/24:0/16:0)	HMDB
1-Palmitoyl-2-lignoceroyl-3-palmitoyl-glycerol	HMDB
TG(56:0)	HMDB
1-Hexadecanoyl-2-tetracosanoyl-3-hexadecanoyl-glycerol	HMDB
Tracylglycerol(56:0)	HMDB
TG(16:0/24:0/16:0)	Lipid Annotator

Chemical Formula

C₅₉H₁₁₄O₆

Average Molecular Weight

919.5329

Monoisotopic Molecular Weight

918.86154138

IUPAC Name

1,3-bis(hexadecanoyloxy)propan-2-yl tetracosanoate

Traditional Name

1,3-bis(hexadecanoyloxy)propan-2-yl tetracosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

VGAJXYJMKBPNAD-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	10.68	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	126.45 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	splash10-000i-0000000009-c7def20008fec39c2a2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-c7def20008fec39c2a2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0yb9-0000099007-aaa60cd8d9072901745d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-3114012029-62146ba9c69ac974b2f8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zmi-9216011141-02f3c82e38b845152685	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-5539601210-68c84ff4db337b031c5f	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	splash10-0wmi-0011099007-10e494ca246451c76e79	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	splash10-0er0-0090099009-3c345fd2101e1f747168	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0042035019-459f2ef2842609590468	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052e-0079002000-723626c8ff1eb70776a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-2095001000-861d6824e5260eb9e5cb	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

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

HMDB0043997

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

131755085

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(16:0/24:0/16:0) (BMDB0098638)

Structure for BMDB0098638 (TG(16:0/24:0/16:0))