Milk Composition Database: Showing metabocard for TG(16:0/16:0/20:0)[iso3] (BMDB0005358)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:15:40 UTC

Update Date

2020-05-21 16:27:36 UTC

MCDB ID

BMDB0005358

Secondary Accession Numbers

BMDB05358

Metabolite Identification

Common Name

TG(16:0/16:0/20:0)[iso3]

Description

TG(16:0/16:0/20:0), also known as triacylglycerol or tag(52:0), 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(16:0/16:0/20:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(16:0/16:0/20:0) exists in all eukaryotes, ranging from yeast to humans. In cattle, TG(16:0/16:0/20:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:0/16:0/20:0) pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triacylglycerol	HMDB
TAG(52:0)	HMDB
Tracylglycerol(16:0/16:0/20:0)	HMDB
1-Palmitoyl-2-palmitoyl-3-arachidonyl-glycerol	HMDB
TAG(16:0/16:0/20:0)	HMDB
Tracylglycerol(52:0)	HMDB
Triglyceride	HMDB
1-Hexadecanoyl-2-hexadecanoyl-3-eicosanoyl-glycerol	HMDB
TG(52:0)	HMDB
TG(16:0/16:0/20:0)	Lipid Annotator

Chemical Formula

C₅₅H₁₀₆O₆

Average Molecular Weight

863.447

Monoisotopic Molecular Weight

862.798941133

IUPAC Name

(2S)-2,3-bis(hexadecanoyloxy)propyl icosanoate

Traditional Name

(2S)-2,3-bis(hexadecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m0/s1

InChI Key

YDZWEVBRICYXOV-MPLRIKRWSA-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

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	10.66	ALOGPS
logP	20.7	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	54	ChemAxon
Refractivity	259.69 m³·mol⁻¹	ChemAxon
Polarizability	117.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-0b297ecc356d1befc4b1	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-0b297ecc356d1befc4b1	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-166r-0000099070-22510061e2c3e768c26f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08g3-0093002010-c7965417b143f0d9f20d	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-0094000000-1c68a49235083776ea7c	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-2093000000-7d3f1cb1d1062f3598a5	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-93d8699dad5e4e368621	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-93d8699dad5e4e368621	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-166r-0030099070-ac870b3a067cb1503f88	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-0063014090-46375239c34f09bd44b9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06si-0092001000-8dd48f2c689bb98291da	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1092001000-64c5e4099c1c5169c4d6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-1faf87895f2770b7ee12	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-1faf87895f2770b7ee12	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02t9-0009009090-e746199b3ed8f0ce47bb	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3130012290-c835249a299ea93ed09b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abi-9230001410-fb9e331d28e1de1bc4f7	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052u-4495001000-8dace71a096bba2864a9	2021-09-24	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 28965405	details

External Links

HMDB ID

HMDB0005358

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB094707

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

131750335

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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(16:0/16:0/20:0)[iso3] (BMDB0005358)

Structure for BMDB0005358 (TG(16:0/16:0/20:0)[iso3])