Milk Composition Database: Showing metabocard for TG(14:0/18:0/18:3(6Z,9Z,12Z))[iso6] (BMDB0063108)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:16:50 UTC

Update Date

2020-06-04 20:31:07 UTC

MCDB ID

BMDB0063108

Secondary Accession Numbers

BMDB63108

Metabolite Identification

Common Name

TG(14:0/18:0/18:3(6Z,9Z,12Z))[iso6]

Description

TG(14:0/18:0/18:3(6Z,9Z,12Z))[iso6] 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(14:0/18:0/18:3(6Z,9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/18:0/18:3(6Z,9Z,12Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-stearoyl-3-g-linolenoyl-glycerol	HMDB
1-Tetradecanoyl-2-octadecanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerol	HMDB
TAG(14:0/18:0/18:3)	HMDB
TAG(50:3)	HMDB
TG(14:0/18:0/18:3)	HMDB
TG(50:3)	HMDB
Tracylglycerol(14:0/18:0/18:3)	HMDB
Tracylglycerol(50:3)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/18:0/18:3(6Z,9Z,12Z))	Lipid Annotator

Chemical Formula

C₅₃H₉₆O₆

Average Molecular Weight

829.345

Monoisotopic Molecular Weight

828.720690811

IUPAC Name

(2S)-2-(octadecanoyloxy)-3-(tetradecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Traditional Name

(2S)-2-(octadecanoyloxy)-3-(tetradecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,31,34,50H,4-15,17-18,20-23,25,27-30,32-33,35-49H2,1-3H3/b19-16-,26-24-,34-31-/t50-/m0/s1

InChI Key

WPIXNLNRUFBFSX-STBBTERCSA-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	10.78	ALOGPS
logP	18.73	ChemAxon
logS	-8.1	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	49	ChemAxon
Refractivity	253.84 m³·mol⁻¹	ChemAxon
Polarizability	109.15 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	splash10-0002-0000000090-d43e4fd58788cb64d26e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-d43e4fd58788cb64d26e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-0000094030-3bacc764d54cdcb13296	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0090010010-d89812524358478006d6	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0090000000-6e317e4a5c7f427c8abb	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-2090000000-5f7edf5d7262ea0ac4ba	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-5270050390-a18e97edf6c265347ffc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9261000610-514f6f8d492660af7f50	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3592000100-d7a0ea7c49295392406a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0093080060-8539e4eaa98f91bc41cf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-0069010000-abdfe89af9d75a849941	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-1095000000-63e05c4ea329c1ca4186	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-57a17518a8972ac03b0e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-57a17518a8972ac03b0e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9i-0090099090-19b772389f2ca2aee870	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-a0e1c49d9b77edb8c776	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-a0e1c49d9b77edb8c776	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-0020094030-1e9cede7dd4e90332748	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-7ddc2b3b66076b2f6992	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-7ddc2b3b66076b2f6992	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-7ddc2b3b66076b2f6992	2021-09-23	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	108 +/- 8 uM	PMID: 30994344	details
Detected and Quantified	242 +/- 7 uM	PMID: 30994344	details
Detected and Quantified	815 +/- 9 uM	PMID: 30994344	details
Detected and Quantified	5.5 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0042167

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

131753309

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(14:0/18:0/18:3(6Z,9Z,12Z))[iso6] (BMDB0063108)

Structure for BMDB0063108 (TG(14:0/18:0/18:3(6Z,9Z,12Z))[iso6])