Bovine Metabolome Database: Showing metabocard for TG(16:0/14:0/16:0)[iso3] (BMDB0010411)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:06:05 UTC

Update Date

2020-05-11 19:11:29 UTC

BMDB ID

BMDB0010411

Secondary Accession Numbers

BMDB10411

Metabolite Identification

Common Name

TG(16:0/14:0/16:0)[iso3]

Description

TG(16:0/14:0/16:0), also known as tag(46:0) or tracylglycerol(46:0), 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. TG(16:0/14:0/16:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Palmitoyl-2-myristoyl-3-palmitoyl-glycerol	HMDB
TAG(16:0/14:0/16:0)	HMDB
TAG(46:0)	HMDB
TG(46:0)	HMDB
Tracylglycerol(16:0/14:0/16:0)	HMDB
Tracylglycerol(46:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Hexadecanoyl-2-tetradecanoyl-3-hexadecanoyl-glycerol	HMDB
TG(16:0/14:0/16:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₉H₉₄O₆

Average Molecular Weight

779.2671

Monoisotopic Molecular Weight

778.70504074

IUPAC Name

3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate

Traditional Name

3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3

InChI Key

NSQZMMPMMBEIIA-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

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Membrane

Physical Properties

State

Solid

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	10.53	ALOGPS
logP	18.04	ChemAxon
logS	-7.8	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	48	ChemAxon
Refractivity	232.09 m³·mol⁻¹	ChemAxon
Polarizability	103.94 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ut9-0000090300-28abf7d717d656a359ab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0070070900-9fbf77e21fc45e42f3aa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090010000-106346c225860b1ded34	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1090010000-008d6d2b3516919497c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dn0-0040090400-01c1cd8f55295957f4bd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-3230033900-3a1c2700dc2ef57214f5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08mi-9240115200-3763e44d24e5bc086ffb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xr-3292012000-4688288b120f78966500	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ut9-0010090300-046ed1d1ac0b9346cec5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

All Tissues
Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
All Tissues	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 1779072	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 28965405	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0010411

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027562

KNApSAcK ID

Not Available

Chemspider ID

474899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

545606

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jensen RG, Ferris AM, Lammi-Keefe CJ: The composition of milk fat. J Dairy Sci. 1991 Sep;74(9):3228-43. doi: 10.3168/jds.S0022-0302(91)78509-3. [PubMed:1779072 ]
Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]

Showing metabocard for TG(16:0/14:0/16:0)[iso3] (BMDB0010411)

Structure for BMDB0010411 (TG(16:0/14:0/16:0)[iso3])