Milk Composition Database: Showing metabocard for TG(14:0/14:0/18:2(9Z,12Z))[iso3] (BMDB0063062)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:16:10 UTC

Update Date

2020-06-04 20:31:40 UTC

MCDB ID

BMDB0063062

Secondary Accession Numbers

BMDB63062

Metabolite Identification

Common Name

TG(14:0/14:0/18:2(9Z,12Z))[iso3]

Description

TG(14:0/14:0/18:2(9Z,12Z))[iso3] 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. Thus, TG(14:0/14:0/18:2(9Z,12Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(14:0/14:0/18:2(9Z,12Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-myristoyl-3-linoleoyl-glycerol	HMDB
1-Tetradecanoyl-2-tetradecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerol	HMDB
TAG(14:0/14:0/18:2)	HMDB
TAG(46:2)	HMDB
TG(14:0/14:0/18:2)	HMDB
TG(46:2)	HMDB
Tracylglycerol(14:0/14:0/18:2)	HMDB
Tracylglycerol(46:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/14:0/18:2(9Z,12Z))	Lipid Annotator

Chemical Formula

C₄₉H₉₀O₆

Average Molecular Weight

775.253

Monoisotopic Molecular Weight

774.673740618

IUPAC Name

(2S)-2,3-bis(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(2S)-2,3-bis(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C49H90O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h16,19,23-24,46H,4-15,17-18,20-22,25-45H2,1-3H3/b19-16-,24-23-/t46-/m0/s1

InChI Key

PQNMFXNJDJFSAL-UZVIVRTPSA-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
Octadecanoid
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

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	10.59	ALOGPS
logP	17.31	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	46	ChemAxon
Refractivity	234.32 m³·mol⁻¹	ChemAxon
Polarizability	101.79 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-ba9310e38a4cbf853f92	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-ba9310e38a4cbf853f92	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000990700-a15adfab5a0a09dc3d9c	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0090010100-fff732c9da387bc7e075	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-3864eec84aee8c7acab5	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1090000000-0313b9d52b8e87cb3267	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-3020133900-80b5092f3fbc5e3e7e35	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08ml-9050026700-5cbeec1696d4dda721c7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02t9-5392103000-f4ebe0aac11431b790f8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-b857b03710576755a878	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-b857b03710576755a878	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufi-0090090900-c228af4b778530a3aa00	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-2ff637bade4c9155f1df	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-2ff637bade4c9155f1df	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0030990700-1d6d00c6111f6dd05d80	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0090150700-0a66a6b72a94bc972e6b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0lfr-0091010000-d1065ae389e186549264	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-1091000000-34e232c3be07f812f6e5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-0c02b6c2996339968cb6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-0c02b6c2996339968cb6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000900-0c02b6c2996339968cb6	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	200 +/- 10 uM	PMID: 30994344	details
Detected and Quantified	296 +/- 12 uM	PMID: 30994344	details
Detected and Quantified	993 +/- 51 uM	PMID: 30994344	details
Detected and Quantified	6.8 +/- 0.2 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0042076

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

131753222

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.

Showing metabocard for TG(14:0/14:0/18:2(9Z,12Z))[iso3] (BMDB0063062)

Structure for BMDB0063062 (TG(14:0/14:0/18:2(9Z,12Z))[iso3])