Milk Composition Database: Showing metabocard for TG(14:1(9Z)/16:1(9Z)/20:1(11Z))[iso6] (BMDB0063200)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:18:12 UTC

Update Date

2020-06-04 20:31:08 UTC

MCDB ID

BMDB0063200

Secondary Accession Numbers

BMDB63200

Metabolite Identification

Common Name

TG(14:1(9Z)/16:1(9Z)/20:1(11Z))[iso6]

Description

TG(14:1(9Z)/16:1(9Z)/20:1(11Z))[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(14:1(9Z)/16:1(9Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:1(9Z)/16:1(9Z)/20:1(11Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(9Z-Tetradecenoyl)-2-(9Z-hexadecenoyl)-3-(11-eicosenoyl)-glycerol	HMDB
1-Myristoleoyl-2-palmitoleoyl-3-eicosenoyl-glycerol	HMDB
TAG(14:1/16:1/20:1)	HMDB
TAG(50:3)	HMDB
TG(14:1/16:1/20:1)	HMDB
TG(50:3)	HMDB
Tracylglycerol(14:1/16:1/20:1)	HMDB
Tracylglycerol(50:3)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:1(9Z)/16:1(9Z)/20:1(11Z))	Lipid Annotator

Chemical Formula

C₅₃H₉₆O₆

Average Molecular Weight

829.345

Monoisotopic Molecular Weight

828.720690811

IUPAC Name

(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-icos-11-enoate

Traditional Name

(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-icos-11-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h15,18,20,23-25,50H,4-14,16-17,19,21-22,26-49H2,1-3H3/b18-15-,23-20-,25-24-/t50-/m0/s1

InChI Key

YJHJUCJUUFLJKP-QAJHFFRHSA-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

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	10.71	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	108.62 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	splash10-0002-0000000090-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	splash10-0fvi-0000094030-a38f1447dfcd9881a17d	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-7ddc2b3b66076b2f6992	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-7ddc2b3b66076b2f6992	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-7ddc2b3b66076b2f6992	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	splash10-008i-0040090040-a312261c38f6ecb1ca4d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-4440064490-9dd9ce2e08be7af02e8d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-8650015920-bf185f1721aeba974b3e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-3591014000-2cd90c04b4bcd5934afd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-a0e1c49d9b77edb8c776	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-a0e1c49d9b77edb8c776	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-0020094030-e0cdd5d2ffd4c7dd92a9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0084061090-1f0a7be82e6671247916	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003s-0093000000-95cb184345803c3609de	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdi-2093000000-c93de74b15e41b3ab606	2021-09-24	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

HMDB0047912

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

131758753

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(14:1(9Z)/16:1(9Z)/20:1(11Z))[iso6] (BMDB0063200)

Structure for BMDB0063200 (TG(14:1(9Z)/16:1(9Z)/20:1(11Z))[iso6])