Milk Composition Database: Showing metabocard for TG(14:0/16:0/18:3(6Z,9Z,12Z))[iso6] (BMDB0063078)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:16:24 UTC

Update Date

2020-06-04 20:29:29 UTC

MCDB ID

BMDB0063078

Secondary Accession Numbers

BMDB63078

Metabolite Identification

Common Name

TG(14:0/16:0/18:3(6Z,9Z,12Z))[iso6]

Description

TG(14:0/16:0/18:3(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(14:0/16:0/18:3(6Z,9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/16:0/18:3(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-palmitoyl-3-g-linolenoyl-glycerol	HMDB
1-Tetradecanoyl-2-hexadecanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerol	HMDB
TAG(14:0/16:0/18:3)	HMDB
TAG(48:3)	HMDB
TG(14:0/16:0/18:3)	HMDB
TG(48:3)	HMDB
Tracylglycerol(14:0/16:0/18:3)	HMDB
Tracylglycerol(48:3)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/16:0/18:3(6Z,9Z,12Z))	Lipid Annotator

Chemical Formula

C₅₁H₉₂O₆

Average Molecular Weight

801.291

Monoisotopic Molecular Weight

800.689390682

IUPAC Name

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

Traditional Name

(2S)-2-(hexadecanoyloxy)-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)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19,24-25,29,32,48H,4-15,17-18,20-23,26-28,30-31,33-47H2,1-3H3/b19-16-,25-24-,32-29-/t48-/m0/s1

InChI Key

ROOGPSPBLOJPPQ-MMNSDLEGSA-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	10.7	ALOGPS
logP	17.84	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	47	ChemAxon
Refractivity	244.64 m³·mol⁻¹	ChemAxon
Polarizability	104.78 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-612725bdbcd3cfd85e96	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-612725bdbcd3cfd85e96	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-0000090020-75ce6429a0d12bd93dae	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0090010100-2768d1346400266a4fe6	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0090000000-e218f859eaf53dd5e342	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-2090000000-02748f12f8b84a8b4fd0	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-6370062490-e6f4dae2123516a84f80	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9151002600-02978dcb91bef08bf56f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3391002000-c74a4c58a4794f726d1a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090060400-04b3488b2316db6d8936	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-0091010000-53aa44b8b9a44dcaa856	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-1091000000-6bd865ae33684985c01b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-d28701a31408a8caadac	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-d28701a31408a8caadac	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-0010090020-370caf2e080e78b211e0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-9145dd70e958cc4d5a40	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-9145dd70e958cc4d5a40	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000090-9145dd70e958cc4d5a40	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-1a2aeef18385fa2f907b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-1a2aeef18385fa2f907b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14n0-0040090040-63dbd46f5e13c5b095dc	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	76 +/- 4 uM	PMID: 30994344	details
Detected and Quantified	124 +/- 13 uM	PMID: 30994344	details
Detected and Quantified	573 +/- 9 uM	PMID: 30994344	details
Detected and Quantified	1.6 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0042137

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

131753281

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(14:0/16:0/18:3(6Z,9Z,12Z))[iso6] (BMDB0063078)

Structure for BMDB0063078 (TG(14:0/16:0/18:3(6Z,9Z,12Z))[iso6])