Milk Composition Database: Showing metabocard for TG(16:0/14:0/10:0) (BMDB0062132)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:53:03 UTC

Update Date

2020-04-22 15:51:24 UTC

MCDB ID

BMDB0062132

Secondary Accession Numbers

BMDB62132

Metabolite Identification

Common Name

TG(16:0/14:0/10:0)

Description

TG(16:0/14:0/10:0) 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-hexadecanoyl-2-tetradecanoyl-3-animal fats-glycerol	Lipid Annotator, HMDB
TG(16:0/14:0/10:0)	Lipid Annotator
Triacylglycerol	Lipid Annotator, HMDB
1-palmitoyl-2-myristoyl-3-decanoic acid-glycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(16:0/14:0/10:0)	Lipid Annotator, HMDB
TAG(16:0/14:0/10:0)	Lipid Annotator, HMDB
TG(40:0)	Lipid Annotator, HMDB
TAG(40:0)	Lipid Annotator, HMDB
Tracylglycerol(40:0)	Lipid Annotator, HMDB
(2R)-3-(Decanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoic acid	Generator, HMDB

Chemical Formula

C₄₃H₈₂O₆

Average Molecular Weight

695.123

Monoisotopic Molecular Weight

694.61114036

IUPAC Name

(2R)-3-(decanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate

Traditional Name

(2R)-3-(decanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H82O6/c1-4-7-10-13-16-18-20-21-23-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-15-12-9-6-3)49-43(46)37-34-31-28-25-22-19-17-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m1/s1

InChI Key

SMIGULGEODNQEX-RRHRGVEJSA-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	10.19	ALOGPS
logP	15.37	ChemAxon
logS	-7.7	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	42	ChemAxon
Refractivity	204.48 m³·mol⁻¹	ChemAxon
Polarizability	92.14 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	splash10-03di-0000000900-561285064fdb2398d759	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-561285064fdb2398d759	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ij-0000943000-18cd93fc4d18cfc77e0a	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0350429000-90d66f6bbe7501c3db3c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0290000000-ea640fc52081cf2da6d9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-1590100000-387eee40c7d5463f2ee7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-829b89c2b15c6854ba45	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-829b89c2b15c6854ba45	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0y90-0090990900-2fc43bc95a3e26d66843	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1420219000-959241261cec298f3b8b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-024j-9360246000-b194a4511e2f2fee17f3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08gj-4591000000-b6ceff1e88b6a640dff4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-f4de0f441b3f958ca861	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-f4de0f441b3f958ca861	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00rj-0010943000-1d8a848f7f7a5639c680	2021-09-25	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 1779072	details

External Links

HMDB ID

HMDB0103899

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB075723

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

131812041

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 ]

Showing metabocard for TG(16:0/14:0/10:0) (BMDB0062132)

Structure for BMDB0062132 (TG(16:0/14:0/10:0))