Milk Composition Database: Showing metabocard for TG(14:0/14:1(9Z)/16:1(9Z))[iso6] (BMDB0063067)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:16:14 UTC

Update Date

2020-06-04 20:32:19 UTC

MCDB ID

BMDB0063067

Secondary Accession Numbers

BMDB63067

Metabolite Identification

Common Name

TG(14:0/14:1(9Z)/16:1(9Z))[iso6]

Description

TG(14:0/14:1(9Z)/16:1(9Z))[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(14:0/14:1(9Z)/16:1(9Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/14:1(9Z)/16:1(9Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TG(14:0/14:1/16:1)	HMDB
Tracylglycerol(14:0/14:1/16:1)	HMDB
Triglyceride	HMDB
1-Myristoyl-2-myristoleoyl-3-palmitoleoyl-glycerol	HMDB
TAG(14:0/14:1/16:1)	HMDB
TG(44:2)	HMDB
TAG(44:2)	HMDB
Tracylglycerol(44:2)	HMDB
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-glycerol	HMDB
Triacylglycerol	HMDB
TG(14:0/14:1(9Z)/16:1(9Z))	Lipid Annotator

Chemical Formula

C₄₇H₈₆O₆

Average Molecular Weight

747.199

Monoisotopic Molecular Weight

746.642440489

IUPAC Name

(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate

Traditional Name

(2S)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C47H86O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h15,18-19,22,44H,4-14,16-17,20-21,23-43H2,1-3H3/b18-15-,22-19-/t44-/m0/s1

InChI Key

SGPSMGCUZQMTGS-CCRVATGYSA-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	10.47	ALOGPS
logP	16.42	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	44	ChemAxon
Refractivity	225.12 m³·mol⁻¹	ChemAxon
Polarizability	97.66 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	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0000490000-3edfa43e020a1b642077	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kbs-0090020100-4bae4089665603758d9d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zi9-0090000000-ec5b536d391c763e9a21	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdi-1190000000-1daa743cdf1fe544eebe	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-cf506ffeda8f494ec012	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-cf506ffeda8f494ec012	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000900-cf506ffeda8f494ec012	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-d719722711f5af1adf66	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-d719722711f5af1adf66	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0y90-0040090400-93c543f657ac5a434116	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2120144900-5c3013e1692f67d71cd2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-5140029300-eabafc9d42e445a80b34	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-2190012000-06a0551867b58ae79ae8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0090140600-31d7b5c6bea8dbb6436b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-1000-0090000000-8a8ec6b3f029d554f785	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zi0-0090000000-2680f04a50c50fa34294	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-5d43702d5d8518af692b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-5d43702d5d8518af692b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01i7-0020490300-f48cfe8cb8fbda2bd2cd	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	187 +/- 9 uM	PMID: 30994344	details
Detected and Quantified	275 +/- 7 uM	PMID: 30994344	details
Detected and Quantified	1095 +/- 64 uM	PMID: 30994344	details
Detected and Quantified	6.5 +/- 0.3 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0042279

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

131753421

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(14:0/14:1(9Z)/16:1(9Z))[iso6] (BMDB0063067)

Structure for BMDB0063067 (TG(14:0/14:1(9Z)/16:1(9Z))[iso6])